WorldWideScience

Sample records for solvation shell structure

  1. Structural aspects of the solvation shell of lysine and acetylated lysine: A Car-Parrinello and classical molecular dynamics investigation

    International Nuclear Information System (INIS)

    Carnevale, V.; Raugei, S.

    2009-01-01

    Lysine acetylation is a post-translational modification, which modulates the affinity of protein-protein and/or protein-DNA complexes. Its crucial role as a switch in signaling pathways highlights the relevance of charged chemical groups in determining the interactions between water and biomolecules. A great effort has been recently devoted to assess the reliability of classical molecular dynamics simulations in describing the solvation properties of charged moieties. In the spirit of these investigations, we performed classical and Car-Parrinello molecular dynamics simulations on lysine and acetylated-lysine in aqueous solution. A comparative analysis between the two computational schemes is presented with a focus on the first solvation shell of the charged groups. An accurate structural analysis unveils subtle, yet statistically significant, differences which are discussed in connection to the significant electronic density charge transfer occurring between the solute and the surrounding water molecules.

  2. Zero-point energy effects in anion solvation shells.

    Science.gov (United States)

    Habershon, Scott

    2014-05-21

    By comparing classical and quantum-mechanical (path-integral-based) molecular simulations of solvated halide anions X(-) [X = F, Cl, Br and I], we identify an ion-specific quantum contribution to anion-water hydrogen-bond dynamics; this effect has not been identified in previous simulation studies. For anions such as fluoride, which strongly bind water molecules in the first solvation shell, quantum simulations exhibit hydrogen-bond dynamics nearly 40% faster than the corresponding classical results, whereas those anions which form a weakly bound solvation shell, such as iodide, exhibit a quantum effect of around 10%. This observation can be rationalized by considering the different zero-point energy (ZPE) of the water vibrational modes in the first solvation shell; for strongly binding anions, the ZPE of bound water molecules is larger, giving rise to faster dynamics in quantum simulations. These results are consistent with experimental investigations of anion-bound water vibrational and reorientational motion.

  3. On the coupling between molecular diffusion and solvation shell exchange

    DEFF Research Database (Denmark)

    Møller, Klaus Braagaard; Rey, Rossend; Masia, Marco

    2005-01-01

    The connection between diffusion and solvent exchanges between first and second solvation shells is studied by means of molecular dynamics simulations and analytic calculations, with detailed illustrations for water exchange for the Li+ and Na+ ions, and for liquid argon. First, two methods...

  4. Solvated electron structure in glassy matrices

    International Nuclear Information System (INIS)

    Kevan, L.

    1981-01-01

    Current knowledge of the detailed geometrical structure of solvated electrons in aqueous and organic media is summarized. The geometry of solvated electrons in glassy methanol, ethanol, and 2-methyltetrahydrofuran is discussed. Advanced electron magnetic resonance methods and development of new methods of analysis of electron spin echo modulation patterns, second moment line shapes, and forbidden photon spin-flip transitions for paramagnetic species in these disordered systems are discussed. 66 references are cited

  5. Silver atom solvation and desolvation in ice matrices: study of solvation shell geometry by electron spin resonance and electron spin echo methods

    Energy Technology Data Exchange (ETDEWEB)

    Kevan, L; Narayana, P A

    1978-01-01

    Results of studies of the solvation shell structure of silver atoms in ice matrix at 4/sup 0/K by electron spin resonance (ESR) and electron spin echo spectrometry are reported. Drastic change in the hyperfine coupling constant of the silver atom was noted when the silver atom initially produced at 4/sup 0/K was warmed to 77/sup 0/K and reexamined by ESR at 4/sup 0/K. This suggested a very drastic rearrangement of the water molecules surrounding the silver atom. The geometric arrangement of water molecules around the silver atom produced at 4/sup 0/K was what would be expected for a solvated silver ion, indicating that no rearrangement had occurred after the silver atom formed. The addition of a little thermal excitation (heating to 77/sup 0/K) results in the geometry changes than can be explained by assuming either that a water molecule rotates around one of its OH bands or by the development of a hydrogen bond between the silver atom and one of the first solvation shell water molecules. Optical excitation in the absorption band of the silver atom in the ice matrix at 400nm resulted in desolvation of the silver ion or a reversion to the structure originally obtained by reaction of solver salts in ic matrix with radiation produced electrons. This was best explained by a charge transfer mechanism. (BLM)

  6. Quantitative measurement of solvation shells using frequency modulated atomic force microscopy

    Science.gov (United States)

    Uchihashi, T.; Higgins, M.; Nakayama, Y.; Sader, J. E.; Jarvis, S. P.

    2005-03-01

    The nanoscale specificity of interaction measurements and additional imaging capability of the atomic force microscope make it an ideal technique for measuring solvation shells in a variety of liquids next to a range of materials. Unfortunately, the widespread use of atomic force microscopy for the measurement of solvation shells has been limited by uncertainties over the dimensions, composition and durability of the tip during the measurements, and problems associated with quantitative force calibration of the most sensitive dynamic measurement techniques. We address both these issues by the combined use of carbon nanotube high aspect ratio probes and quantifying the highly sensitive frequency modulation (FM) detection technique using a recently developed analytical method. Due to the excellent reproducibility of the measurement technique, additional information regarding solvation shell size as a function of proximity to the surface has been obtained for two very different liquids. Further, it has been possible to identify differences between chemical and geometrical effects in the chosen systems.

  7. A shell-resolved analysis of preferential solvation of coffee ingredients in aqueous mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate

    Science.gov (United States)

    Zeindlhofer, Veronika; Berger, Magdalena; Steinhauser, Othmar; Schröder, Christian

    2018-05-01

    Ionic liquids increase the solubility of various coffee ingredients in aqueous solution but little is known about the underlying mechanism. Kirkwood-Buff integrals as well as the potential of mean force indicate that the imidazolium cations are accumulated at the surface of the solutes, removing water molecules from the solute surface. Although hydrogen bonding of the anions to hydroxy groups of the solutes can be detected, their concentration at the surface is less enhanced compared to the cations. The decomposition into solvation shells by Voronoi tessellation reveals that structural features are only observed in the first solvation shell. Nevertheless, the depletion of water and the excess concentration of the ions and, in particular, of the cations are visible in the next solvation shells as well. Therefore, classical arguments of hydrotropic theory fail to explain this behavior.

  8. Shell-like structures

    CERN Document Server

    Altenbach, Holm

    2011-01-01

    In this volume, scientists and researchers from industry discuss the new trends in simulation and computing shell-like structures. The focus is put on the following problems: new theories (based on two-dimensional field equations but describing non-classical effects), new constitutive equations (for materials like sandwiches, foams, etc. and which can be combined with the two-dimensional shell equations), complex structures (folded, branching and/or self intersecting shell structures, etc.) and shell-like structures on different scales (for example: nano-tubes) or very thin structures (similar

  9. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water

    Directory of Open Access Journals (Sweden)

    Weiwei Mou

    2011-12-01

    Full Text Available Reaction of aluminum clusters, Aln (n = 16, 17 and 18, with liquid water is investigated using quantum molecular dynamics simulations, which show rapid production of hydrogen molecules assisted by proton transfer along a chain of hydrogen bonds (H-bonds between water molecules, i.e. Grotthuss mechanism. The simulation results provide answers to two unsolved questions: (1 What is the role of a solvation shell formed by non-reacting H-bonds surrounding the H-bond chain; and (2 whether the high size-selectivity observed in gas-phase Aln-water reaction persists in liquid phase? First, the solvation shell is found to play a crucial role in facilitating proton transfer and hence H2 production. Namely, it greatly modifies the energy barrier, generally to much lower values (< 0.1 eV. Second, we find that H2 production by Aln in liquid water does not depend strongly on the cluster size, in contrast to the existence of magic numbers in gas-phase reaction. This paper elucidates atomistic mechanisms underlying these observations.

  10. Solvation structures of lithium halides in methanol–water mixtures

    International Nuclear Information System (INIS)

    Sarkar, Atanu; Dixit, Mayank Kumar; Tembe, B.L.

    2015-01-01

    Highlights: • Potentials of mean force for Li + -halides are calculated in methanol–water mixtures. • Stable CIP for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. • The Li + ion is preferentially solvated by methanol molecules. • The halide ions are preferentially solvated by water molecules. - Abstract: The potentials of mean force (PMFs) for the ion pairs, Li + −Cl − , Li + −Br − and Li + −I − have been calculated in five methanol–water compositions. The results obtained are verified by trailing the trajectories and calculating the ion pair distance residence times. Local structures around the ions are studied using the radial distribution functions, density profiles, orientational correlation functions, running coordination numbers and excess coordination numbers. The major change in PMF is observed as the methanol mole fraction (x methanol ) is changed from 1.0 to 0.75. The stable contact ion pair occurring for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. The preferential solvation data show that the halide ions are always preferentially solvated by water molecules. Although the lithium ion is preferentially solvated by methanol molecules, there is significant affinity towards water molecules as well

  11. Preferential solvation and solvation shell composition of free base and protonated 5, 10, 15, 20-tetrakis(4-sulfonatophenyl)porphyrin in aqueous organic mixed solvents

    Science.gov (United States)

    Farajtabar, Ali; Jaberi, Fatemeh; Gharib, Farrokh

    2011-12-01

    The solvatochromic properties of the free base and the protonated 5, 10, 15, 20-tetrakis(4-sulfonatophenyl)porphyrin (TPPS) were studied in pure water, methanol, ethanol (protic solvents), dimethylsulfoxide, DMSO, (non-protic solvent), and their corresponding aqueous-organic binary mixed solvents. The correlation of the empirical solvent polarity scale ( ET) values of TPPS with composition of the solvents was analyzed by the solvent exchange model of Bosch and Roses to clarify the preferential solvation of the probe dyes in the binary mixed solvents. The solvation shell composition and the synergistic effects in preferential solvation of the solute dyes were investigated in terms of both solvent-solvent and solute-solvent interactions and also, the local mole fraction of each solvent composition was calculated in cybotactic region of the probe. The effective mole fraction variation may provide significant physico-chemical insights in the microscopic and molecular level of interactions between TPPS species and the solvent components and therefore, can be used to interpret the solvent effect on kinetics and thermodynamics of TPPS. The obtained results from the preferential solvation and solvent-solvent interactions have been successfully applied to explain the variation of equilibrium behavior of protonation of TPPS occurring in aqueous organic mixed solvents of methanol, ethanol and DMSO.

  12. Temporal structures in shell models

    DEFF Research Database (Denmark)

    Okkels, F.

    2001-01-01

    The intermittent dynamics of the turbulent Gledzer, Ohkitani, and Yamada shell-model is completely characterized by a single type of burstlike structure, which moves through the shells like a front. This temporal structure is described by the dynamics of the instantaneous configuration of the shell...

  13. Evidence for Reduced Hydrogen-Bond Cooperativity in Ionic Solvation Shells from Isotope-Dependent Dielectric Relaxation

    Science.gov (United States)

    Cota, Roberto; Ottosson, Niklas; Bakker, Huib J.; Woutersen, Sander

    2018-05-01

    We find that the reduction in dielectric response (depolarization) of water caused by solvated ions is different for H2O and D2O . This isotope dependence allows us to reliably determine the kinetic contribution to the depolarization, which is found to be significantly smaller than predicted by existing theory. The discrepancy can be explained from a reduced hydrogen-bond cooperativity in the solvation shell: we obtain quantitative agreement between theory and experiment by reducing the Kirkwood correlation factor of the solvating water from 2.7 (the bulk value) to ˜1.6 for NaCl and ˜1 (corresponding to completely uncorrelated motion of water molecules) for CsCl.

  14. Plate shell structures of glass

    DEFF Research Database (Denmark)

    Bagger, Anne

    to their curved shape. A plate shell structure maintains a high stiffness-to-weight ratio, while facilitating the use of plane structural elements. The study focuses on using laminated glass panes for the load bearing facets. Various methods of generating a plate shell geometry are suggested. Together with Ghent......, such as facet size, imperfections, and connection characteristics. The critical load is compared to that of a similar, but smoothly curved, shell structure. Based on the investigations throughout the study, a set of guidelines for the structural design of plate shells of glass is proposed....

  15. Equilibrium and nonequilibrium solvation and solute electronic structure

    International Nuclear Information System (INIS)

    Kim, H.J.; Hynes, J.T.

    1990-01-01

    When a molecular solute is immersed in a polar and polarizable solvent, the electronic wave function of the solute system is altered compared to its vacuum value; the solute electronic structure is thus solvent-dependent. Further, the wave function will be altered depending upon whether the polarization of the solvent is or is not in equilibrium with the solute charge distribution. More precisely, while the solvent electronic polarization should be in equilibrium with the solute electronic wave function, the much more sluggish solvent orientational polarization need not be. We call this last situation non-equilibrium solvation. We outline a nonlinear Schroedinger equation approach to these issues

  16. Molecular modeling of nucleic Acid structure: electrostatics and solvation.

    Science.gov (United States)

    Bergonzo, Christina; Galindo-Murillo, Rodrigo; Cheatham, Thomas E

    2014-12-19

    This unit presents an overview of computer simulation techniques as applied to nucleic acid systems, ranging from simple in vacuo molecular modeling techniques to more complete all-atom molecular dynamics treatments that include an explicit representation of the environment. The third in a series of four units, this unit focuses on critical issues in solvation and the treatment of electrostatics. UNITS 7.5 & 7.8 introduced the modeling of nucleic acid structure at the molecular level. This included a discussion of how to generate an initial model, how to evaluate the utility or reliability of a given model, and ultimately how to manipulate this model to better understand its structure, dynamics, and interactions. Subject to an appropriate representation of the energy, such as a specifically parameterized empirical force field, the techniques of minimization and Monte Carlo simulation, as well as molecular dynamics (MD) methods, were introduced as a way of sampling conformational space for a better understanding of the relevance of a given model. This discussion highlighted the major limitations with modeling in general. When sampling conformational space effectively, difficult issues are encountered, such as multiple minima or conformational sampling problems, and accurately representing the underlying energy of interaction. In order to provide a realistic model of the underlying energetics for nucleic acids in their native environments, it is crucial to include some representation of solvation (by water) and also to properly treat the electrostatic interactions. These subjects are discussed in detail in this unit. Copyright © 2014 John Wiley & Sons, Inc.

  17. The dynamics of Ca2+ ions within the solvation shell of calbindin D9k.

    Directory of Open Access Journals (Sweden)

    Elad Project

    Full Text Available The encounter of a Ca(2+ ion with a protein and its subsequent binding to specific binding sites is an intricate process that cannot be fully elucidated from experimental observations. We have applied Molecular Dynamics to study this process with atomistic details, using Calbindin D9k (CaB as a model protein. The simulations show that in most of the time the Ca(2+ ion spends within the Debye radius of CaB, it is being detained at the 1st and 2nd solvation shells. While being detained near the protein, the diffusion coefficient of the ion is significantly reduced. However, due to the relatively long period of detainment, the ion can scan an appreciable surface of the protein. The enhanced propagation of the ion on the surface has a functional role: significantly increasing the ability of the ion to scan the protein's surface before being dispersed to the bulk. The contribution of this mechanism to Ca(2+ binding becomes significant at low ion concentrations, where the intervals between successive encounters with the protein are getting longer. The efficiency of the surface diffusion is affected by the distribution of charges on the protein's surface. Comparison of the Ca(2+ binding dynamics in CaB and its E60D mutant reveals that in the wild type (WT protein the carboxylate of E60 function as a preferred landing-site for the Ca(2+ arriving from the bulk, followed by delivering it to the final binding site. Replacement of the glutamate by aspartate significantly reduced the ability to transfer Ca(2+ ions from D60 to the final binding site, explaining the observed decrement in the affinity of the mutated protein to Ca(2+.

  18. Looking for the best experimental conditions to detail the protein solvation shell in a binary aqueous solvent via small angle scattering

    International Nuclear Information System (INIS)

    Ortore, Maria Grazia; Sinibaldi, Raffaele; Spinozzi, Francesco; Carbini, Andrea; Carsughi, Flavio; Mariani, Paolo

    2009-01-01

    Protein hydration features attract particular interest in different fields, from biology up to physics, crossing chemistry and medicine. Particular attention is devoted to proteins dissolved in binary aqueous mixtures, since the presence of cosolvent can induce modifications in structural and functional properties. We have recently developed a methodology to obtain a quantitative description on protein solvation shell by a set of in-solution small angle scattering experiments, simultaneously analysed by a global-fit approach. In this paper, numerical simulations of small angle scattering curves are presented to figure out the sensitivity of the technique to different experimental conditions. Simulations concern two model proteins of different molecular weights and an unique cosolvent. A reliability test is introduced in order to find the best experimental conditions to be investigated, together with the most suitable scattering probe (neutrons or X-rays).

  19. 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)

  20. Influence of temperature and molecular structure on ionic liquid solvation layers.

    Science.gov (United States)

    Wakeham, Deborah; Hayes, Robert; Warr, Gregory G; Atkin, Rob

    2009-04-30

    Atomic force microscopy (AFM) force profiling is used to investigate the structure of adsorbed and solvation layers formed on a mica surface by various room temperature ionic liquids (ILs) ethylammonium nitrate (EAN), ethanolammonium nitrate (EtAN), ethylammonium formate (EAF), propylammonium formate (PAF), ethylmethylammonium formate (EMAF), and dimethylethylammonium formate (DMEAF). At least seven layers are observed for EAN at 14 degrees C (melting point 13 degrees C), decreasing as the temperature is increased to 30 degrees C due to thermal energy disrupting solvophobic forces that lead to segregation of cation alkyl tails from the charged ammonium and nitrate moieties. The number and properties of the solvation layers can also be controlled by introducing an alcohol moiety to the cation's alkyl tail (EtAN), or by replacing the nitrate anion with formate (EAF and PAF), even leading to the detection of distinct cation and anion sublayers. Substitution of primary by secondary or tertiary ammonium cations reduces the number of solvation layers formed, and also weakens the cation layer adsorbed onto mica. The observed solvation and adsorbed layer structures are discussed in terms of the intermolecular cohesive forces within the ILs.

  1. 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.

  2. Structural shell analysis understanding and application

    CERN Document Server

    Blaauwendraad, Johan

    2014-01-01

    The mathematical description of the properties of a shell is much more elaborate than those of beam and plate structures. Therefore many engineers and architects are unacquainted with aspects of shell behaviour and design, and are not familiar with sufficiently reliable shell theories for the different shell types as derived in the middle of the 20th century. Rather than contributing to theory development, this university textbook focuses on architectural and civil engineering schools. Of course, practising professionals will profit from it as well. The book deals with thin elastic shells, in particular with cylindrical, conical and spherical types, and with elliptic and hyperbolic paraboloids. The focus is on roofs, chimneys, pressure vessels and storage tanks. Special attention is paid to edge bending disturbance zones, which is indispensable knowledge in FE meshing. A substantial part of the book results from research efforts in the mid 20th century at Delft University of Technology. As such, it is a valua...

  3. Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions

    Energy Technology Data Exchange (ETDEWEB)

    Rajput, Nav Nidhi; Murugesan, Vijayakumar; Shin, Yongwoo; Han, Kee Sung; Lau, Kah Chun; Chen, Junzheng; Liu, Jun; Curtiss, Larry A.; Mueller, Karl T.; Persson, Kristin A.

    2017-04-10

    Fundamental molecular level understanding of functional properties of liquid solutions provides an important basis for designing optimized electrolytes for numerous applica-tions. In particular, exhaustive knowledge of solvation structure, stability and transport properties is critical for developing stable electrolytes for fast charging and high energy density next-generation energy storage systems. Here we report the correlation between solubility, solvation structure and translational dynamics of a lithium salt (Li-TFSI) and polysulfides species using well-benchmarked classical molecular dynamics simulations combined with nuclear magnetic resonance (NMR). It is observed that the polysulfide chain length has a significant effect on the ion-ion and ion-solvent interaction as well as on the diffusion coefficient of the ionic species in solution. In particular, extensive cluster formation is observed in lower order poly-sulfides (Sx2-; x≤4), whereas the longer polysulfides (Sx2-; x>4) show high solubility and slow dynamics in the solu-tion. It is observed that optimal solvent/salt ratio is essen-tial to control the solubility and conductivity as the addi-tion of Li salt increases the solubility but decreases the mo-bility of the ionic species. This work provides a coupled theoretical and experimental study of bulk solvation struc-ture and transport properties of multi-component electro-lyte systems, yielding design metrics for developing optimal electrolytes with improved stability and solubility.

  4. Amplitude structure of off-shell processes

    International Nuclear Information System (INIS)

    Fearing, H.W.; Goldstein, G.R.; Moravcsik, M.J.

    1984-01-01

    The structure of M matrices, or scattering amplitudes, and of potentials for off-shell processes is discussed with the objective of determining how one can obtain information on off-shell amplitudes of a process in terms of the physical observables of a larger process in which the first process is embedded. The procedure found is inevitably model dependent, but within a particular model for embedding, a determination of the physically measurable amplitudes of the larger process is able to yield a determination of the off-shell amplitudes of the embedded process

  5. Protonic charge defect structures in floating water bridges observed as Zundel and Eigen solvation arrangements

    Science.gov (United States)

    Teschke, Omar; de Castro, Jose Roberto; Valente Filho, Juracyr Ferraz; Soares, David Mendez

    2017-10-01

    Protonic arrangements were detected in water bridge structures using confocal Raman microscopy, and the spectra show two formed structures. The measured Raman spectra were modified using the voltage applied to the bridge structure, which changed the proportion of these two species. Initially, for a 6.3 kV applied voltage, there was a measurable increase in the bridge current above the Ohmic contribution and the observed Raman spectrum of this new injected specie corresponded to the computed spectrum for the Zundel protonic arrangement. As the voltage further increases a contribution from the Eigen proton solvation specie is added to the measured spectrum.

  6. Solvated electrons at elevated temperatures in different alcohols: Temperature and molecular structure effects

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Yu [Department of Nuclear Engineering and Management, Graduate School of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 (Japan); Lin, Mingzhang [Nuclear Science and Engineering Directorate, Japan Atomic Energy Agency, 2-4 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1195 (Japan); Katsumura, Yosuke, E-mail: katsu@n.t.u-tokyo.ac.j [Department of Nuclear Engineering and Management, Graduate School of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 (Japan); Nuclear Professional School, Graduate School of Engineering, University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan); Fu, Haiying; Muroya, Yusa [Nuclear Professional School, Graduate School of Engineering, University of Tokyo, 2-22 Shirakata-Shirane, Tokai, Naka, Ibaraki 319-1188 (Japan)

    2010-12-15

    The absorption spectra of solvated electrons in pentanol, hexanol and octanol are measured from 22 to 200, 22 to 175 and 50 to150 {sup o}C, respectively, at a fixed pressure of 15 MPa, using nanosecond pulse radiolysis technique. The results show that the peak positions of the absorption spectra have a red-shift (shift to longer wavelengths) as temperature increases, similar to water and other alcohols. Including the above mentioned data, a compilation of currently available experimental data on the energy of absorption maximum (E{sub max}) of solvated electrons changed with temperature in monohydric alcohols, diols and triol is presented. E{sub max} of solvated electron is larger in those alcohols that have more OH groups at all the temperatures. The molecular structure effect, including OH numbers, OH position and carbon chain length, is investigated. For the primary alcohols with same OH group number and position, the temperature coefficient increases with increase in chain length. For the alcohols with same chain length and OH numbers, temperature coefficient is larger for the symmetric alcohols than the asymmetric ones.

  7. Structural experiments with ice (composite) shells

    NARCIS (Netherlands)

    Belis, J.; Martens, K.; Van Lancker, B.; Pronk, A.; Zingoni, Alphose

    2016-01-01

    ABSTRACT: Ice can be a very suitable building material for temporary structures in a freezing environment. When water, mixed with small fibre reinforcements, is sprayed onto an inflatable membrane structure in suitable cold outdoor conditions, a thin shell is formed which increases thickness layer

  8. UHPFRC in large span shell structures

    NARCIS (Netherlands)

    Ter Maten, R.N.; Grunewald, S.; Walraven, J.C.

    2013-01-01

    Ultra-High Performance Fibre-Reinforced Concrete (UHPFRC) is an innovative concrete type with a high compressive strength and a far more durable character compared to conventional concrete. UHPFRC can be applied in structures with aesthetic appearance and high material efficiency. Shell structures

  9. An analysis of 3D solvation structure in biomolecules: application to coiled coil serine and bacteriorhodopsin.

    Science.gov (United States)

    Hirano, Kenji; Yokogawa, Daisuke; Sato, Hirofumi; Sakaki, Shigeyoshi

    2010-06-17

    Three-dimensional (3D) solvation structure around coiled coil serine (Coil-Ser) and inner 3D hydration structure in bacteriorhodopsin (bR) were studied using a recently developed method named multicenter molecular Ornstein-Zernike equation (MC-MOZ) theory. In addition, a procedure for analyzing the 3D solvent distribution was proposed. The method enables us to calculate the coordination number of solvent water as well as the strength of hydrogen bonding between the water molecule and the protein. The results for Coil-Ser and bR showed very good agreement with the experimental observations.

  10. Structural variety in solvated lanthanoid (III) halide complexes

    International Nuclear Information System (INIS)

    Deacon, G.B; Feng, T.; Scott, N.M.; Junk, P.C.; James Cook University, Townsville, QLD; Meyer, G.; Skelton, B.W.; White, A.H.

    2000-01-01

    Treatment of lanthanum metal with CH 2 Br 2 or CH 2 I 2 in tetrahydrofuran (thf) under ultrasound conditions yields the corresponding [LaX 3 (thf) 4 ] (X Br, I) complexes in good yield. Recrystallization of [LaBr 3 (thf) 4 ] from 1,2-dimethoxyethane (dme) or bis(2-methoxyethyl) ether (dig-lyme) generates [LaBr 2 (μ-Br)(dme) 2 ] 2 and [LaBr 2 (dig-lyme) 2 ][LaBr 4 (diglyme)]. Treatment of lanthanoid metals with hexachloroethane in dme yields [LnCl 3 (dme) 2 ] (Ln = La, Nd, Er or Yb) and in acetonitrile [YbCl 2 (MeCN) 5 ] 2 [YbCl 3 (MeCN)(-Cl) 2 YbCl 3 (MeCN)]. The reaction of Yb metal pieces with 1,2-dibromoethane in thf and dme gave single crystals of [YbBr 3 (thf) 3 ] and [YbBr 3 (dme) 2 ], respectively. The X-ray determined structure of [LaBr 3 (thf) 4 ] shows a seven-coordinate monomer with pentagonal-bipyramidal stereochemistry and apical bromide ligands. For [YbBr 3 (thf) 3 ], a monomeric structure with mer-octahedral stereochemistry is observed. In [LaBr 2 (μ-Br)(dme) 2 ] 2 , two eight-coordinate La centres are linked by two bridging bromides. The dme ligands have a trans relationship to each other, and cis terminal bromides are transoid to the bridging bromides with dodecahedral stereochemistry for La. By contrast, the 1: 1.5 diglyme adduct is found to be ionic [LaBr 2 (diglyme) 2 ][LaBr 4 (diglyme)], with an eight-coordinate bicapped trigonal-prismatic lanthanum cation and a seven-coordinate pentagonal-bipyramidal lanthanum anion. In the cation, the bromide ligands are cis to each other, and in the anion, two bromides are equatorial and two are axial. In [YbBr 3 (dme) 2 ], [YbCl 3 (dme) 2 ] and [ErCl 3 (dme) 2 ], a seven-coordinate pentagonal-bipyramidal arrangement exists with apical halogen ligands. Far-infrared data, and in particular the absence of absorptions attributable to I(La-Cl ter ), suggest that [LaCl 3 (dme)] is polymeric with six bridging chlorides per lanthanum. For [YbCl 2 (MeCN) 5 ] 2 [YbCl 3 (MeCN)(-Cl) 2 YbCl 3 -(MeCN)], a remarkable

  11. New chiral zwitterionic phosphorus heterocycles: synthesis, structure, properties and application as chiral solvating agents.

    Science.gov (United States)

    Sheshenev, Andrey E; Boltukhina, Ekaterina V; Grishina, Anastasiya A; Cisařova, Ivana; Lyapkalo, Ilya M; Hii, King Kuok Mimi

    2013-06-17

    A family of new chiral zwitterionic phosphorus-containing heterocycles (zPHC) have been derived from methylene-bridged bis(imidazolines). These structures were unambiguously determined, including single-crystal XRD analysis for two compounds. The stability, acid/base and electronic properties of these dipolar phosphorus heterocycles were subsequently investigated. zPHCs can be successfully employed as a new class of chiral solvating agents for the enantiodifferentiation of chiral carboxylic and sulfonic acids by NMR spectroscopy. The stoichiometry and binding constants for the donor-acceptor complexes formed were established by NMR titration methods. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. First crystal structures of pharmaceutical ibrutinib: systematic solvate screening and characterization

    Czech Academy of Sciences Publication Activity Database

    Zvoníček, V.; Skořepová, E.; Dušek, Michal; Babor, M.; Zvatora, P.; Šoós, M.

    2017-01-01

    Roč. 17, č. 6 (2017), s. 3116-3127 ISSN 1528-7483 R&D Projects: GA MŠk LO1603; GA ČR GA17-23196S EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : Ibrutinib solvates * anticancer drug * Raman spectroscopy * powder X-ray diffraction * crystal structure Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 4.055, year: 2016

  13. Conceptual Design Tool for Concrete Shell Structures

    DEFF Research Database (Denmark)

    Holst, Malene Kirstine; Kirkegaard, Poul Henning

    2011-01-01

    This paper focuses on conceptual tools for concrete shell structures when working within the span of performance-based design and computational morphogenesis. The designer, referred to as the Architect-Engineer, works through several iterations parallel with aesthetic, functional and technical re...

  14. On the atomic shell structure calculation (1)

    International Nuclear Information System (INIS)

    Choe Sun Chol

    1986-01-01

    We have considered the problem of atomic shell structure calculation using operator technique. We introduce reduced matrix elements of annihilation operators according to eg. (4). The normalized basis function is denoted as || ...>. The reduced matrix elements of the pair annihilation operators are expressed throw one-electron matrix elements. Some numerical results are represented and the problem of sign assignment is discussed. (author)

  15. Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril.

    Science.gov (United States)

    Nguyen, Crystal N; Young, Tom Kurtzman; Gilson, Michael K

    2012-07-28

    The displacement of perturbed water upon binding is believed to play a critical role in the thermodynamics of biomolecular recognition, but it is nontrivial to unambiguously define and answer questions about this process. We address this issue by introducing grid inhomogeneous solvation theory (GIST), which discretizes the equations of inhomogeneous solvation theory (IST) onto a three-dimensional grid situated in the region of interest around a solute molecule or complex. Snapshots from explicit solvent simulations are used to estimate localized solvation entropies, energies, and free energies associated with the grid boxes, or voxels, and properly summing these thermodynamic quantities over voxels yields information about hydration thermodynamics. GIST thus provides a smoothly varying representation of water properties as a function of position, rather than focusing on hydration sites where solvent is present at high density. It therefore accounts for full or partial displacement of water from sites that are highly occupied by water, as well as for partly occupied and water-depleted regions around the solute. GIST can also provide a well-defined estimate of the solvation free energy and therefore enables a rigorous end-states analysis of binding. For example, one may not only use a first GIST calculation to project the thermodynamic consequences of displacing water from the surface of a receptor by a ligand, but also account, in a second GIST calculation, for the thermodynamics of subsequent solvent reorganization around the bound complex. In the present study, a first GIST analysis of the molecular host cucurbit[7]uril is found to yield a rich picture of hydration structure and thermodynamics in and around this miniature receptor. One of the most striking results is the observation of a toroidal region of high water density at the center of the host's nonpolar cavity. Despite its high density, the water in this toroidal region is disfavored energetically and

  16. CL 14: Solvation structure and dynamics of room temperature ionic liquids

    International Nuclear Information System (INIS)

    Musat, Raluca M.; Polyansky, Dmitriy; Crowell, Robert A.; Thomas, Marie; Wishart, James F.; Takahashi, Kenji; Katsumura, Yosuke

    2010-01-01

    Room temperature ionic liquids (RTILs) have emerged as a new class of solvents that, due to their unique properties (e.g., low volatility, large electrochemical window, high conductivity, etc.), have several potential applications. Among these are their possible use in nuclear fuel reprocessing, dye sensitized solar cells, and CO 2 sequestration. The properties of a given class of RTILs depend strongly on the choice of the counter anion. In this contribution we present new results using both static and time-resolved EXAFS (ca. 1 ns resolution) and time resolved optical absorption spectroscopy on a series of bromide containing imidazolium salts. The static results provide detailed information of the solvation shell of the bromide ion while the time-resolved data shed light on the nature and chemical behavior of the lowest lying charge transfer band, the physical motion of the bromine atom and its conversion to di-bromide. The photochemistry of the charge transfer (CT) band of the room temperature ionic liquid 1-hexyl-3-methylimidazolium bromide is investigated using ultrafast transient absorption spectroscopy (TA) in the near-IR and steady state UV absorption. Irradiation of the CT band at 266 nm results in the steady state production of di-bromide which absorbs strongly at 266 nm. It is shown that this photoproduct, which is apparently very stable, adversely affects ultrafast transient absorption measurements. Flowing and simultaneously translating the sample mitigates this effect and reveals new transient species and dynamics within the detection window of 850 nm to 1250 nm. (authors)

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

    Science.gov (United States)

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

    2018-03-01

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

  18. Methodology of shell structure reinforcement layout optimization

    Science.gov (United States)

    Szafrański, Tomasz; Małachowski, Jerzy; Damaziak, Krzysztof

    2018-01-01

    This paper presents an optimization process of a reinforced shell diffuser intended for a small wind turbine (rated power of 3 kW). The diffuser structure consists of multiple reinforcement and metal skin. This kind of structure is suitable for optimization in terms of selection of reinforcement density, stringers cross sections, sheet thickness, etc. The optimisation approach assumes the reduction of the amount of work to be done between the optimization process and the final product design. The proposed optimization methodology is based on application of a genetic algorithm to generate the optimal reinforcement layout. The obtained results are the basis for modifying the existing Small Wind Turbine (SWT) design.

  19. Modeling plate shell structures using pyFormex

    DEFF Research Database (Denmark)

    Bagger, Anne; Verhegghe, Benedict; Hertz, Kristian Dahl

    2009-01-01

    A shell structure made of glass combines a light-weight structural concept with glass’ high permeability to light. If the geometry of the structure is plane-based facetted (plate shell structure), the glass elements will be plane panes, and these glass panes will comprise the primary load...... (plate shells and triangulated lattice shells) may not differ in complexity regarding the topology, but when it comes to the practical generation of the geometry, e.g. in CAD, the plate shell is far more troublesome to handle than the triangulated geometry. The free software tool “pyFormex”, developed...

  20. Crystal structure and packing analysis of nitrofurantoin N,N-dimethylformamide solvate

    Energy Technology Data Exchange (ETDEWEB)

    Cvetkovski, A., E-mail: aleksandar.cvetkovski@ugd.edu.mk [University Goce Delcev, Faculty of Medical Sciences, Krste Misirkov bb (Macedonia, The Former Yugoslav Republic of); Ferretti, V. [University of Ferrara, Department of Chemical and Pharmaceutical Sciences (Italy)

    2016-07-15

    The N, N′-dimethylformamide solvated crystal of the drug nitrofurantoin has been prepared and analysed by single-crystal X-ray diffraction. The two co-crystallized molecules, in the 1 : 1 stoichiometric ratio, are linked by a medium/strong N–H···O hydrogen bond (N···O is 2.759 (3) Å) and a weaker C–H···O interaction to form isolated supramolecular adducts, that in turn are packed into the lattice framework mainly through C–H···O hydrogen bonds. Two-dimensional fingerprint plots of Hirshfeld surfaces are used to visualize, analyze and compare intermolecular interactions found in the title compound and in similar structures.

  1. Thermodynamic properties of water molecules in the presence of cosolute depend on DNA structure: a study using grid inhomogeneous solvation theory

    Science.gov (United States)

    Nakano, Miki; Tateishi-Karimata, Hisae; Tanaka, Shigenori; Tama, Florence; Miyashita, Osamu; Nakano, Shu-ichi; Sugimoto, Naoki

    2015-01-01

    In conditions that mimic those of the living cell, where various biomolecules and other components are present, DNA strands can adopt many structures in addition to the canonical B-form duplex. Previous studies in the presence of cosolutes that induce molecular crowding showed that thermal stabilities of DNA structures are associated with the properties of the water molecules around the DNAs. To understand how cosolutes, such as ethylene glycol, affect the thermal stability of DNA structures, we investigated the thermodynamic properties of water molecules around a hairpin duplex and a G-quadruplex using grid inhomogeneous solvation theory (GIST) with or without cosolutes. Our analysis indicated that (i) cosolutes increased the free energy of water molecules around DNA by disrupting water–water interactions, (ii) ethylene glycol more effectively disrupted water–water interactions around Watson–Crick base pairs than those around G-quartets or non-paired bases, (iii) due to the negative electrostatic potential there was a thicker hydration shell around G-quartets than around Watson–Crick-paired bases. Our findings suggest that the thermal stability of the hydration shell around DNAs is one factor that affects the thermal stabilities of DNA structures under the crowding conditions. PMID:26538600

  2. Pressure effect on the amide I frequency of the solvated α-helical structure in water

    International Nuclear Information System (INIS)

    Takekiyo, T; Yoshimura, Y; Shimizu, A; Koizumi, T; Kato, M; Taniguchi, Y

    2007-01-01

    As a model system of the pressure dependence of the amide I mode of the solvated α-helical structure in a helical peptide, we have calculated the frequency shifts of the amide I modes as a function of the distance between trans-N-methylacetamide (t-NMA) dimer and a water molecule (d C=O···H-O ) by the density-functional theory (DFT) method at the B3LYP/6-31G++(d,p) level. Two amide I frequencies at 1652 and 1700 cm -1 were observed under this calculation. The former is ascribed to the amide I mode forming the intermolecular hydrogen bond (H-bond) between t-NMA and H 2 O in addition to the intermolecular H-bond in the t-NMA dimer. The latter is due to the amide I mode forming only the intermolecular H-bond in the t-NMA dimer. We have found that the amide I frequency at 1652 cm -1 shifts to a lower frequency with decreasing d C=O···H-O ) (i.e., increasing pressure), whereas that at 1700 cm -1 shifts to a higher frequency. The amide I frequency shift of 1652 cm -1 is larger than that of 1700 cm -1 by the intermolecular H-bond. Thus, our results clearly indicate that the pressure-induced amide I frequency shift of the solvated α-helical structure correlates with the change in d C=O···H-O )

  3. Structural and dynamical properties of solvated electrons; a study of kinetic spectroscopy using pulse radiolysis

    International Nuclear Information System (INIS)

    Huis, C. van

    1977-01-01

    In this thesis the pulse radiolysis experiments of hexamethyl-phosphortriamide (HMPA), propanol-1, 3-methylpentane and mixtures of propanol-1 and 3-methylpentane are reported. In the pulse radiolysis of HMPA, carried out at room temperature, the high yield of esub(s) - (G=2) and the very high wavelength of the maximum absorption (max= 2200 nm) in the esub(s) - absorption spectrum are explained by considering the aprotic nature and the molecular structure of this compound. In the experiment with propanol-1 (temperature range 93deg-123degK) a temporal shift to lower wavelengths in the time range of 10 s-10 ms is observed. In further experiments biphenyl was used as electron scavenger. It was concluded that after the electron pulse the following sequence of events takes place: 1) electron redistribution in times shorter than 1 s; 2) dipole reorientation during 10 s-10 ms; 3) recombination of a part of the solvated electrons; 4) a reaction of the solvated electrons with the neighbouring propanol-1 molecules. In the experiments with 3-methylpentane at 103deg-113degK an esub(s) - absorption band with third order decay kinetics was observed. This is attributed to geminate recombination. The activation energy of the recombination process was 0.4 eV. The experiments with mixtures of propanol-1 and 3-methylpentane were carried out at 103degK. At low propanol-1 concentrations the build-up at 500 nm obeys first order kinetics, whereas at high concentrations this build-up can be split up into three first order components, as was measured in pure propanol-1. The half-lives of the three components were in the ratio of 1:10:100. In the last chapter theoretical models for the electron redistribution and the matric relaxation are discussed and compared with the experiments

  4. Water Evaporation and Conformational Changes from Partially Solvated Ubiquitin

    Directory of Open Access Journals (Sweden)

    Saravana Prakash Thirumuruganandham

    2010-01-01

    Full Text Available Using molecular dynamics simulation, we study the evaporation of water molecules off partially solvated ubiquitin. The evaporation and cooling rates are determined for a molecule at the initial temperature of 300 K. The cooling rate is found to be around 3 K/ns, and decreases with water temperature in the course of the evaporation. The conformation changes are monitored by studying a variety of intermediate partially solvated ubiquitin structures. We find that ubiquitin shrinks with decreasing hydration shell and exposes more of its hydrophilic surface area to the surrounding.

  5. 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.

  6. Expanding the structural landscape of niclosamide: a high Z ' polymorph, two new solvates and monohydrate HA

    DEFF Research Database (Denmark)

    Sovago, Ioana; Bond, Andrew D.

    2015-01-01

    to be twinned by twofold rotation around that axis. The acetonitrile molecules occupy channels in the structure. A complete structure is provided for niclosamide monohydrate, C13H8Cl2N2O4·H2O, polymorph HA, obtained by Rietveld refinement against laboratory powder X-ray diffraction data. It has been suggested...... that this compound is related to the methanol solvate of niclosamide [Harriss, Wilson & Radosevljevic Evans (2014). Acta Cryst. C70, 758-763], but it is found that the two are not fully isostructural: they contain isostructural two-dimensional layers, but the layers are arranged differently in the two structures....... This suggests that HA may have the potential for polytypism, and features in the Rietveld difference curve indicate that a polytype fully isostructural with the methanol solvate might be present....

  7. Structural Acoustic Physics Based Modeling of Curved Composite Shells

    Science.gov (United States)

    2017-09-19

    NUWC-NPT Technical Report 12,236 19 September 2017 Structural Acoustic Physics -Based Modeling of Curved Composite Shells Rachel E. Hesse...SUBTITLE Structural Acoustic Physics -Based Modeling of Curved Composite Shells 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT...study was to use physics -based modeling (PBM) to investigate wave propagations through curved shells that are subjected to acoustic excitation. An

  8. Integrable structure in discrete shell membrane theory.

    Science.gov (United States)

    Schief, W K

    2014-05-08

    We present natural discrete analogues of two integrable classes of shell membranes. By construction, these discrete shell membranes are in equilibrium with respect to suitably chosen internal stresses and external forces. The integrability of the underlying equilibrium equations is proved by relating the geometry of the discrete shell membranes to discrete O surface theory. We establish connections with generalized barycentric coordinates and nine-point centres and identify a discrete version of the classical Gauss equation of surface theory.

  9. Crystal structures of two solvates of (18-crown-6potassium acetate

    Directory of Open Access Journals (Sweden)

    Phil Liebing

    2016-12-01

    Full Text Available The crystal and molecular strutures of two solvated forms of [K(18c6]OAc (18c6 = 18-crown-6 = 1,4,7,10,13,16-hexaoxacyclooctadecane and OAc = acetate were determined by single-crystal X-ray diffraction, namely (acetato-κ2O,O′(1,4,7,10,13,16-hexaoxacyclooctadecane-κ6Opotassium dihydrate, [K(CH3COO(C12H24O6]·2H2O (1 and (acetato-κ2O,O′aqua(1,4,7,10,13,16-hexaoxacyclooctadecane-κ6Opotassium acetic acid monosolvate [K(CH3COO(C12H24O6(H2O]·CH3COOH (2. In both compounds, the acetate anion is bonded to the potassium ion in a chelating fashion and the metal atom is consequently slightly displaced from the O6 plane of the crown ether. In the crystals, O—H...O hydrogen bonds lead to a polymeric ladder structure in the dihydrate 1, while the acetic acid hydrate 2 features inversion dimers.

  10. Advanced dielectric continuum model of preferential solvation

    Science.gov (United States)

    Basilevsky, Mikhail; Odinokov, Alexey; Nikitina, Ekaterina; Grigoriev, Fedor; Petrov, Nikolai; Alfimov, Mikhail

    2009-01-01

    A continuum model for solvation effects in binary solvent mixtures is formulated in terms of the density functional theory. The presence of two variables, namely, the dimensionless solvent composition y and the dimensionless total solvent density z, is an essential feature of binary systems. Their coupling, hidden in the structure of the local dielectric permittivity function, is postulated at the phenomenological level. Local equilibrium conditions are derived by a variation in the free energy functional expressed in terms of the composition and density variables. They appear as a pair of coupled equations defining y and z as spatial distributions. We consider the simplest spherically symmetric case of the Born-type ion immersed in the benzene/dimethylsulfoxide (DMSO) solvent mixture. The profiles of y(R ) and z(R ) along the radius R, which measures the distance from the ion center, are found in molecular dynamics (MD) simulations. It is shown that for a given solute ion z(R ) does not depend significantly on the composition variable y. A simplified solution is then obtained by inserting z(R ), found in the MD simulation for the pure DMSO, in the single equation which defines y(R ). In this way composition dependences of the main solvation effects are investigated. The local density augmentation appears as a peak of z(R ) at the ion boundary. It is responsible for the fine solvation effects missing when the ordinary solvation theories, in which z =1, are applied. These phenomena, studied for negative ions, reproduce consistently the simulation results. For positive ions the simulation shows that z ≫1 (z =5-6 at the maximum of the z peak), which means that an extremely dense solvation shell is formed. In such a situation the continuum description fails to be valid within a consistent parametrization.

  11. Characterizing the Solvated Structure of Photoexcited [Os(terpy2]2+ with X-ray Transient Absorption Spectroscopy and DFT Calculations

    Directory of Open Access Journals (Sweden)

    Xiaoyi Zhang

    2016-02-01

    Full Text Available Characterizing the geometric and electronic structures of individual photoexcited dye molecules in solution is an important step towards understanding the interfacial properties of photo-active electrodes. The broad family of “red sensitizers” based on osmium(II polypyridyl compounds often undergoes small photo-induced structural changes which are challenging to characterize. In this work, X-ray transient absorption spectroscopy with picosecond temporal resolution is employed to determine the geometric and electronic structures of the photoexcited triplet state of [Os(terpy2]2+ (terpy: 2,2′:6′,2″-terpyridine solvated in methanol. From the EXAFS analysis, the structural changes can be characterized by a slight overall expansion of the first coordination shell [OsN6]. DFT calculations supports the XTA results. They also provide additional information about the nature of the molecular orbitals that contribute to the optical spectrum (with TD-DFT and the near-edge region of the X-ray spectra.

  12. Micromagnetic studies of three-dimensional pyramidal shell structures

    International Nuclear Information System (INIS)

    Knittel, A; Franchin, M; Fischbacher, T; Fangohr, H; Nasirpouri, F; Bending, S J

    2010-01-01

    We present a systematic numerical analysis of the magnetic properties of pyramidal-shaped core-shell structures in a size range below 400 nm. These are three-dimensional structures consisting of a ferromagnetic shell which is grown on top of a non-magnetic core. The standard micromagnetic model without the magnetocrystalline anisotropy term is used to describe the properties of the shell. We vary the thickness of the shell between the limiting cases of an ultra-thin shell and a conventional pyramid and delineate different stable magnetic configurations. We find different kinds of single-domain states, which predominantly occur at smaller system sizes. In analogy to equivalent states in thin square films we term these onion, flower, C and S states. At larger system sizes, we also observe two types of vortex states, which we refer to as symmetric and asymmetric vortex states. For a classification of the observed states, we derive a phase diagram that specifies the magnetic ground state as a function of structure size and shell thickness. The transitions between different ground states can be understood qualitatively. We address the issue of metastability by investigating the stability of all occurring configurations for different shell thicknesses. For selected geometries and directions hysteresis measurements are analysed and discussed. We observe that the magnetic behaviour changes distinctively in the limit of ultra-thin shells. The study has been motivated by the recent progress made in the growth of faceted core-shell structures.

  13. 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

  14. High quality NMR structures: a new force field with implicit water and membrane solvation for Xplor-NIH

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Ye [Sanford-Burnham-Prebys Medical Discovery Institute (United States); Schwieters, Charles D. [National Institutes of Health, Center for Information Technology (United States); Opella, Stanley J. [University of California San Diego, Department of Chemistry and Biochemistry (United States); Marassi, Francesca M., E-mail: fmarassi@sbmri.org [Sanford-Burnham-Prebys Medical Discovery Institute (United States)

    2017-01-15

    Structure determination of proteins by NMR is unique in its ability to measure restraints, very accurately, in environments and under conditions that closely mimic those encountered in vivo. For example, advances in solid-state NMR methods enable structure determination of membrane proteins in detergent-free lipid bilayers, and of large soluble proteins prepared by sedimentation, while parallel advances in solution NMR methods and optimization of detergent-free lipid nanodiscs are rapidly pushing the envelope of the size limit for both soluble and membrane proteins. These experimental advantages, however, are partially squandered during structure calculation, because the commonly used force fields are purely repulsive and neglect solvation, Van der Waals forces and electrostatic energy. Here we describe a new force field, and updated energy functions, for protein structure calculations with EEFx implicit solvation, electrostatics, and Van der Waals Lennard-Jones forces, in the widely used program Xplor-NIH. The new force field is based primarily on CHARMM22, facilitating calculations with a wider range of biomolecules. The new EEFx energy function has been rewritten to enable OpenMP parallelism, and optimized to enhance computation efficiency. It implements solvation, electrostatics, and Van der Waals energy terms together, thus ensuring more consistent and efficient computation of the complete nonbonded energy lists. Updates in the related python module allow detailed analysis of the interaction energies and associated parameters. The new force field and energy function work with both soluble proteins and membrane proteins, including those with cofactors or engineered tags, and are very effective in situations where there are sparse experimental restraints. Results obtained for NMR-restrained calculations with a set of five soluble proteins and five membrane proteins show that structures calculated with EEFx have significant improvements in accuracy, precision

  15. Preferential Solvation of an Asymmetric Redox Molecule

    Energy Technology Data Exchange (ETDEWEB)

    Han, Kee Sung; Rajput, Nav Nidhi; Vijayakumar, M.; Wei, Xiaoliang; Wang, Wei; Hu, Jian Z.; Persson, Kristin A.; Mueller, Karl T.

    2016-12-15

    The fundamental correlations between inter-molecular interactions, solvation structure and functionality of electrolytes are in many cases unknown, particularly for multi-component liquid systems. In this work, we explore such correlations by investigating the complex interplay between solubility and solvation structure for the electrolyte system comprising N-(ferrocenylmethyl)-N,N-dimethyl-N-ethylammonium bistrifluoromethylsulfonimide (Fc1N112-TFSI) dissolved in a ternary carbonate solvent mixture using combined NMR relaxation and computational analyses. Probing the evolution of the solvent-solvent, ion-solvent and ion-ion interactions with an increase in solute concentration provides a molecular level understanding of the solubility limit of the Fc1N112-TFSI system. An increase in solute con-centration leads to pronounced Fc1N112-TFSI contact-ion pair formation by diminishing solvent-solvent and ion-solvent type interactions. At the solubility limit, the precipitation of solute is initiated through agglomeration of contact-ion pairs due to overlapping solvation shells.

  16. Solvation structure determination of nickel(II) ion in six nitriles using extended X-ray absorption fine structure spectroscopy

    International Nuclear Information System (INIS)

    Inada, Yasuhiro; Funahashi, Shigenobu

    1997-01-01

    The solvation structures of the nickel(II) ion in six nitriles have been determined using X-ray absorption fine structure spectroscopy. The coordination number and the Ni-N bond length are 6 and 206.9 ± 0.6 pm in acetonitrile, 5.9 ± 0.2 and 206.9 ± 0.6 pm in propionitrile, 6.0 ± 0.2 and 206.8 ± 0.6 pm in butyronitrile, 6.0 ± 0.2 and 206.8 ± 0.6 pm in isobutyronitrile, 6.0 ± 0.2 and 206.8 ± 0.6 pm in valeronitrile, and 6.0 ± 0.2 and 206.5 ± 0.7 pm in benzonitrile, respectively. The structure parameters around the nickel(II) ion in all the nitriles are not affected by the bulkiness of the nitrile molecules. On the basis of the obtained structure parameters, we have discussed the structural characteristics around the nickel(II) ion with nitrogen and oxygen donor solvents and the reaction mechanisms for nitrile exchange on the nickel(II) ion. (author)

  17. Shell model description of band structure in 48Cr

    International Nuclear Information System (INIS)

    Vargas, Carlos E.; Velazquez, Victor M.

    2007-01-01

    The band structure for normal and abnormal parity bands in 48Cr are described using the m-scheme shell model. In addition to full fp-shell, two particles in the 1d3/2 orbital are allowed in order to describe intruder states. The interaction includes fp-, sd- and mixed matrix elements

  18. Febuxostat-Minoxidil Salt Solvates: Crystal Structures, Characterization, Interconversion and Solubility Performance

    Directory of Open Access Journals (Sweden)

    Li-Yang Li

    2018-02-01

    Full Text Available Three febuxostat-minoxidil salt solvates with acetone (ACE, tetrahydrofuran (THF and isopropanol (IPA are synthesized by solvent-assisted grinding and characterized by infrared (IR, nuclear magnetic resonance (1H-NMR, single crystal and powder X-ray diffraction (PXRD, thermogravimetry (TG and differential scanning calorimetry (DSC. These febuxostat-minoxidil salt solvates feature isostructural with the same stoichiometries (1:1:1 molecule ratio. The proton transfers from the carboxylic group of febuxostat (FEB to imino N atom of minoxidil (MIN, which forms the motif with combined R 2 2 (9 R 4 2 (8 R 2 2 (9 graph set in the three solvates. The solvents occupy the different positions related to the motif, which results in the apparent differences in PXRD patterns before/after desolvation although they are isostructures. The FEB-MIN·THF was more thermostable than FEB-MIN·ACE and FEB-MIN·IPA relative to solvent removal from DSC patterns, which is different from the results from the solvent-exchange experiments in chemical kinetics. All three salt solvates exhibit increased equilibrium solubility compared to FEB in aqueous medium.

  19. 6,6'-Dimethoxygossypol: molecular structure, crystal polymorphism, and solvate formation

    Science.gov (United States)

    6,6´-Dimethoxygossypol (DMG) is a naturally produced derivative of gossypol that is found in relatively high concentration in some Gossypium barbadense cotton varieties. Like gossypol, DMG forms an equimolar solvate with acetic acid, but it was not clear if, like gossypol, the compound would form c...

  20. Electromagnetic and structural interaction analysis of curved shell structures

    International Nuclear Information System (INIS)

    Horie, T.; Niho, T.

    1993-01-01

    This paper describes a finite element formulation of the eddy current and structure coupled problem for curved shell structures. Coupling terms produced by curved geometry as well as flat plate geometry were obtained. Both matrix equations for eddy current and structure were solved simultaneously using coupling sub-matrices. TEAM Workshop bench mark problem 16 was solved to verify the formulation and the computer code. Agreement with experimental results was very good for such plate problem. A coupled problem for cylindrical shell structure was also analyzed. Influence of each coupling term was examined. The next topic is the eigenvalues of the coupled equations. Although the coupled matrix equations are not symmetric, symmetry was obtained by introducing a symmetrizing variable. The eigenvalues of the coupled matrix equations are different from those obtained from the uncoupled equations because of the influence of the coupling sub-matrix components. Some parameters obtained by the eigenvalue analysis have characteristics of parameters which indicate the intensity of electromagnetic structural coupling effect. (author)

  1. Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties

    International Nuclear Information System (INIS)

    Fogarty, Aoife C.; Potestio, Raffaello; Kremer, Kurt

    2015-01-01

    A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations

  2. Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties

    Energy Technology Data Exchange (ETDEWEB)

    Fogarty, Aoife C., E-mail: fogarty@mpip-mainz.mpg.de; Potestio, Raffaello, E-mail: potestio@mpip-mainz.mpg.de; Kremer, Kurt, E-mail: kremer@mpip-mainz.mpg.de [Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz (Germany)

    2015-05-21

    A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.

  3. Process to make core-shell structured nanoparticles

    Science.gov (United States)

    Luhrs, Claudia; Phillips, Jonathan; Richard, Monique N

    2014-01-07

    Disclosed is a process for making a composite material that contains core-shell structured nanoparticles. The process includes providing a precursor in the form of a powder a liquid and/or a vapor of a liquid that contains a core material and a shell material, and suspending the precursor in an aerosol gas to produce an aerosol containing the precursor. In addition, the process includes providing a plasma that has a hot zone and passing the aerosol through the hot zone of the plasma. As the aerosol passes through the hot zone of the plasma, at least part of the core material and at least part of the shell material in the aerosol is vaporized. Vapor that contains the core material and the shell material that has been vaporized is removed from the hot zone of the plasma and allowed to condense into core-shell structured nanoparticles.

  4. Solvation thermodynamics

    CERN Document Server

    Ben-Naim, Arieh

    1987-01-01

    This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen­ tal and well-established concepts underlying the traditional approach to this subject are not satisfactory and need revision. The main reason for this need is that solvation thermodynamics has traditionally been treated in the context of classical (macroscopic) ther­ modynamics alone. However, solvation is inherently a molecular pro­ cess, dependent upon local rather than macroscopic properties of the system. Therefore, the starting point should be based on statistical mechanical methods. For many years it has been believed that certain thermodynamic quantities, such as the standard free energy (or enthalpy or entropy) of solution, may be used as measures of the corresponding functions of solvation of a given solute in a given solvent. I first challenged this notion in a paper published in 1978 b...

  5. Solvates of silico-12-molybdic acid with alcohols

    International Nuclear Information System (INIS)

    Punchuk, I.N.; Chuvaev, V.F.

    1984-01-01

    With the aim of investigating interaction processes of solid heteropolyacids and organic compounds, solvates are prepared. Solvates are products of adding gaseous methanol, ethanol and isopropanol to silico-12-molybdic acid. The compounds are studied by IR and PMR spectroscopy methods. Possible models for solvate structure are considered, as well as their connection with solvate properties and thermal decomposition

  6. Snap-Through Buckling Problem of Spherical Shell Structure

    Directory of Open Access Journals (Sweden)

    Sumirin Sumirin

    2014-12-01

    Full Text Available This paper presents results of a numerical study on the nonlinear behavior of shells undergoing snap-through instability. This research investigates the problem of snap-through buckling of spherical shells applying nonlinear finite element analysis utilizing ANSYS Program. The shell structure was modeled by axisymmetric thin shell of finite elements. Shells undergoing snap-through buckling meet with significant geometric change of their physical configuration, i.e. enduring large deflections during their deformation process. Therefore snap-through buckling of shells basically is a nonlinear problem. Nonlinear numerical operations need to be applied in their analysis. The problem was solved by a scheme of incremental iterative procedures applying Newton-Raphson method in combination with the known line search as well as the arc- length methods. The effects of thickness and depth variation of the shell is taken care of by considering their geometrical parameter l. The results of this study reveal that spherical shell structures subjected to pressure loading experience snap-through instability for values of l≥2.15. A form of ‘turn-back’ of the load-displacement curve took place at load levels prior to the achievement of the critical point. This phenomenon was observed for values of l=5.0 to l=7.0.

  7. Shell structure in superdeformed nuclei at high rotational frequencies

    International Nuclear Information System (INIS)

    Ploszajczak, M.

    1980-01-01

    Properties of the shell structure in superdeformed nuclei at high rotational frequencies are discussed. Moreover, stability of the high spin compound nucleus with respect to the fission and the emission of light particles is investigated. (author)

  8. Interface Fracture in Adhesively Bonded Shell Structures

    DEFF Research Database (Denmark)

    Jensen, Henrik Myhre

    2008-01-01

    Two methods for the prediction of crack propagation through the interface of adhesively bonded shells are discussed. One is based on a fracture mechanics approach; the other is based on a cohesive zone approach. Attention is focussed on predicting the shape of the crack front and the critical...

  9. Backbone structure of Yersinia pestis Ail determined in micelles by NMR-restrained simulated annealing with implicit membrane solvation

    International Nuclear Information System (INIS)

    Marassi, Francesca M.; Ding, Yi; Schwieters, Charles D.; Tian, Ye; Yao, Yong

    2015-01-01

    The outer membrane protein Ail (attachment invasion locus) is a virulence factor of Yersinia pestis that mediates cell invasion, cell attachment and complement resistance. Here we describe its three-dimensional backbone structure determined in decyl-phosphocholine (DePC) micelles by NMR spectroscopy. The NMR structure was calculated using the membrane function of the implicit solvation potential, eefxPot, which we have developed to facilitate NMR structure calculations in a physically realistic environment. We show that the eefxPot force field guides the protein towards its native fold. The resulting structures provide information about the membrane-embedded global position of Ail, and have higher accuracy, higher precision and improved conformational properties, compared to the structures calculated with the standard repulsive potential

  10. Radar attenuation in Europa's ice shell: obstacles and opportunities for constraining shell thickness and thermal structure

    Science.gov (United States)

    Kalousova, Klara; Schroeder, Dustin M.; Soderlund, Krista M.; Sotin, Christophe

    2016-10-01

    With its strikingly young surface and possibly recent endogenic activity, Europa is one of the most exciting bodies within our Solar System and a primary target for spacecraft exploration. Future missions to Europa are expected to carry ice penetrating radar instruments which are powerful tools to investigate the subsurface thermophysical structure of its ice shell.Several authors have addressed the 'penetration depth' of radar sounders at icy moons, however, the concept and calculation of a single value penetration depth is a potentially misleading simplification since it ignores the thermal and attenuation structure complexity of a realistic ice shell. Here we move beyond the concept of a single penetration depth by exploring the variation in two-way radar attenuation for a variety of potential thermal structures of Europa's ice shell as well as for a low loss and high loss temperature-dependent attenuation model. The possibility to detect brines is also investigated.Our results indicate that: (i) for all ice shell thicknesses investigated (5-30 km), a nominal satellite-borne radar sounder will penetrate between 15% and 100% of the total thickness, (ii) the maximum penetration depth strongly varies laterally with the deepest penetration possible through the cold downwellings, (iii) the direct detection of the ice/ocean interface might be possible for shells of up to 15 km if the radar signal travels through the cold downwelling, (iv) even if the ice/ocean interface is not detected, the penetration through most of the shell could constrain the deep shell structure through the loss of signal, 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 structure.Part of this work has been performed at the Jet Propulsion Laboratory, California Institute of Technology, under contract to NASA. K.K. acknowledges support by the Grant Agency of the

  11. Topology optimization of 3D shell structures with porous infill

    DEFF Research Database (Denmark)

    Clausen, Anders; Andreassen, Erik; Sigmund, Ole

    2017-01-01

    This paper presents a 3D topology optimization approach for designing shell structures with a porous or void interior. It is shown that the resulting structures are significantly more robust towards load perturbations than completely solid structures optimized under the same conditions. The study...... indicates that the potential benefit of using porous structures is higher for lower total volume fractions. Compared to earlier work dealing with 2D topology optimization, we found several new effects in 3D problems. Most notably, the opportunity for designing closed shells significantly improves...

  12. Preferential solvation, ion pairing, and dynamics of concentrated aqueous solutions of divalent metal nitrate salts

    Science.gov (United States)

    Yadav, Sushma; Chandra, Amalendu

    2017-12-01

    We have investigated the characteristics of preferential solvation of ions, structure of solvation shells, ion pairing, and dynamics of aqueous solutions of divalent alkaline-earth metal nitrate salts at varying concentration by means of molecular dynamics simulations. Hydration shell structures and the extent of preferential solvation of the metal and nitrate ions in the solutions are investigated through calculations of radial distribution functions, tetrahedral ordering, and also spatial distribution functions. The Mg2+ ions are found to form solvent separated ion-pairs while the Ca2+ and Sr2+ ions form contact ion pairs with the nitrate ions. These findings are further corroborated by excess coordination numbers calculated through Kirkwood-Buff G factors for different ion-ion and ion-water pairs. The ion-pairing propensity is found to be in the order of Mg(NO3) 2 lead to the presence of substantial dynamical heterogeneity in these solutions of strongly interacting ions. The current study helps us to understand the molecular details of hydration structure, ion pairing, and dynamics of water in the solvation shells and also of ion diffusion in aqueous solutions of divalent metal nitrate salts.

  13. Controlling interface characteristics by adjusting core-shell structure

    International Nuclear Information System (INIS)

    Chang, H.Y.; Cheng, S.Y.; Sheu, C.I.

    2004-01-01

    Most grain boundary layer ceramics comprise semiconductive/conductive grains and insulated grain boundaries. Such a structure can be theoretically regarded as a shell (grain boundary layer) surrounds a core (conductive or semiconductive grain). The core-shell structure of titanium (Ti)-strontium titanate (ST) is composed of three zones - ST, non-stoichiometric strontium-titanium oxide and Ti, in order from shell to core. It was successfully prepared using a hydrothermal method. The Ti-ST core-shell structure was sintered in a reducing atmosphere and then annealed in air to achieve the metal-insulator-metal structure (MIM structure). The resulting MIM structure, annealed in air, changes with the oxygen stoichiometry of the ST shell (insulator layer) at various temperatures, which is thus used to tune its electrical characteristics. The characteristics exhibit nonlinear behavior. Accordingly, the thickness of the insulator layer can be adjusted in various annealing atmospheres and at various temperatures to develop various interfacial devices, such as varistors, capacitors and thermistors, without the use of complex donor/acceptor doping technology

  14. Vibrations of composite circular shell structures due to transient loads

    International Nuclear Information System (INIS)

    Schrader, K.-H.; Krutzik, N.; Winkel, G.

    1975-01-01

    Referring to a container consisting of different shell structures - such as spherical, cylindrical and conical shells - the dynamic behavior of coupled spatial shell structures due to transient loads will be investigated. The spatial structure including the filling of water will be idealized as a three-dimensional model consisting of ring elements. The influence of the water filling on the vibrations will be considered by virtual masses added to the shell structures. In circular direction as well as in meridional direction a consistent mass model has been used. By variation of the virtual masses it will be clarified, how these additional masses influence the vibrational behavior of the composed system. Another aspect which will be investigated is the influence of different stiffnesses of substructures or parts of substructures on the natural frequencies, and on their affiliated eigensystems. Furthermore, the maximum and minimum stresses in the structures caused by transient loads acting on the inner surface of the shells will be explored. Here it seems to be possible to locate an area of maximum strain. Rotational loads as well as nonrotational loads will be considered

  15. Predictions of flavonoid solubility in ionic liquids by COSMO-RS: experimental verification, structural elucidation, and solvation characterization

    DEFF Research Database (Denmark)

    Guo, Zheng; Lue, Bena-Marie; Thomsen, Kaj

    2007-01-01

    Predictions of the solubility of flavonoids in a large variety of ionic liquids (ILs) with over 1800 available structures were examined based on COSMO-RS computation. The results show that the solubilities of flavonoids are strongly anion-dependent. Experimental measurement of the solubilities...... of esculin and rutin in 12 ILs with varying anions and cations show that predicted and experimental results generally have a good agreement. Based on the sound physical basis of COSMO-RS, the solubility changes of flavonoids were quantitatively associated with solvation interactions and structural...... characteristics of ILs. COSMO-RS derived parameters, i.e. misfit, H-bonding and van der Waals interaction energy, are shown to be capable of characterizing the complicated multiple interactions in the IL system effectively. H-bonding interaction is the most dominant interaction for ILs (followed by misfit and van...

  16. SIRAH: a structurally unbiased coarse-grained force field for proteins with aqueous solvation and long-range electrostatics.

    Science.gov (United States)

    Darré, Leonardo; Machado, Matías Rodrigo; Brandner, Astrid Febe; González, Humberto Carlos; Ferreira, Sebastián; Pantano, Sergio

    2015-02-10

    Modeling of macromolecular structures and interactions represents an important challenge for computational biology, involving different time and length scales. However, this task can be facilitated through the use of coarse-grained (CG) models, which reduce the number of degrees of freedom and allow efficient exploration of complex conformational spaces. This article presents a new CG protein model named SIRAH, developed to work with explicit solvent and to capture sequence, temperature, and ionic strength effects in a topologically unbiased manner. SIRAH is implemented in GROMACS, and interactions are calculated using a standard pairwise Hamiltonian for classical molecular dynamics simulations. We present a set of simulations that test the capability of SIRAH to produce a qualitatively correct solvation on different amino acids, hydrophilic/hydrophobic interactions, and long-range electrostatic recognition leading to spontaneous association of unstructured peptides and stable structures of single polypeptides and protein-protein complexes.

  17. Overview of Hanford Single Shell Tank (SST) Structural Integrity

    Energy Technology Data Exchange (ETDEWEB)

    Rast, Richard S.; Washenfelder, Dennis J.; Johnson, Jeremy M.

    2013-11-14

    To improve the understanding of the single-shell tanks (SSTs) integrity, Washington River Protection Solutions, LLC (WRPS), the USDOE Hanford Site tank contractor, developed an enhanced Single-Shell Tank Integrity Project (SSTIP) in 2009. An expert panel on SST integrity, consisting of various subject matters experts in industry and academia, was created to provide recommendations supporting the development of the project. This panel developed 33 recommendations in four main areas of interest: structural integrity, liner degradation, leak integrity and prevention, and mitigation of contamination migration, Seventeen of these recommendations were used to develop the basis for the M-45-10-1 Change Package for the Hanford Federal Agreement and Compliance Order, which is also known as the Tri-Party Agreement. The structural integrity of the tanks is a key element in completing the cleanup mission at the Hanford Site. There are eight primary recommendations related to the structural integrity of Hanford Single-Shell Tanks. Six recommendations are being implemented through current and planned activities. The structural integrity of the Hanford is being evaluated through analysis, monitoring, inspection, materials testing, and construction document review. Structural evaluation in the form of analysis is performed using modern finite element models generated in ANSYS. The analyses consider in-situ, thermal, operating loads and natural phenomena such as earthquakes. Structural analysis of 108 of 149 Hanford Single-Shell Tanks has concluded that the tanks are structurally sound and meet current industry standards. Analysis of the remaining Hanford Single-Shell Tanks is scheduled for FY2014. Hanford Single-Shell Tanks are monitored through a dome deflection program. The program looks for deflections of the tank dome greater than 1/4 inch. No such deflections have been recorded. The tanks are also subjected to visual inspection. Digital cameras record the interior surface of

  18. Overview of Hanford Single Shell Tank (SST) Structural Integrity

    International Nuclear Information System (INIS)

    Rast, Richard S.; Washenfelder, Dennis J.; Johnson, Jeremy M.

    2013-01-01

    To improve the understanding of the single-shell tanks (SSTs) integrity, Washington River Protection Solutions, LLC (WRPS), the USDOE Hanford Site tank contractor, developed an enhanced Single-Shell Tank Integrity Project (SSTIP) in 2009. An expert panel on SST integrity, consisting of various subject matters experts in industry and academia, was created to provide recommendations supporting the development of the project. This panel developed 33 recommendations in four main areas of interest: structural integrity, liner degradation, leak integrity and prevention, and mitigation of contamination migration, Seventeen of these recommendations were used to develop the basis for the M-45-10-1 Change Package for the Hanford Federal Agreement and Compliance Order, which is also known as the Tri-Party Agreement. The structural integrity of the tanks is a key element in completing the cleanup mission at the Hanford Site. There are eight primary recommendations related to the structural integrity of Hanford Single-Shell Tanks. Six recommendations are being implemented through current and planned activities. The structural integrity of the Hanford is being evaluated through analysis, monitoring, inspection, materials testing, and construction document review. Structural evaluation in the form of analysis is performed using modern finite element models generated in ANSYS. The analyses consider in-situ, thermal, operating loads and natural phenomena such as earthquakes. Structural analysis of 108 of 149 Hanford Single-Shell Tanks has concluded that the tanks are structurally sound and meet current industry standards. Analysis of the remaining Hanford Single-Shell Tanks is scheduled for FY2014. Hanford Single-Shell Tanks are monitored through a dome deflection program. The program looks for deflections of the tank dome greater than 1/4 inch. No such deflections have been recorded. The tanks are also subjected to visual inspection. Digital cameras record the interior surface of

  19. 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.

  20. Investigation of stresses in facetted glass shell structures

    DEFF Research Database (Denmark)

    Bagger, Anne; Jönsson, Jeppe; Wester, Ture

    2007-01-01

    by in-plane forces in the facets and the transfer of distributed in-plane forces across the joints. It is described how these facets work structurally, specifically how bending moments develop and cause possible stress concentrations in the corners, which are subjected to uplift. Apart from local...... bending moments from distributed load, other types of bending moments are likely to occur, especially if the shell has areas of low stiffness, for example along a free edge. A facetted shell structure has been modelled in a finite element program, and the resulting stresses are presented and discussed....

  1. Structural qualification of the multifunctional instrument tree for installation in double-shell and 100-series single-shell tanks

    International Nuclear Information System (INIS)

    Strohlow, J.P.

    1995-12-01

    This document provides the technical basis and methodology for qualifying the multifunctional instrument tree (MIT) structure for installation in double-shell and 100-series single-shell tanks. Structural qualification for MIT installations in specific tanks are also contained in this document

  2. Magnetic monopole interactions: shell structure of meson and baryon states

    International Nuclear Information System (INIS)

    Akers, D.

    1986-01-01

    It is suggested that a low-mass magnetic monopole of Dirac charge g = (137/2)e may be interacting with a c-quark's magnetic dipole moment to produce Zeeman splitting of meson states. The mass M 0 = 2397 MeV of the monopole is in contrast to the 10 16 -GeV monopoles of grand unification theories (GUT). It is shown that shell structure of energy E/sub n/ = M 0 + 1/4nM 0 ... exists for meson states. The presence of symmetric meson states leads to the identification of the shell structure. The possible existence of the 2397-MeV magnetic monopole is shown to quantize quark masses in agreement with calculations of quantum chromodynamics (QCD). From the shell structure of meson states, the existence of two new mesons is predicted: eta(1814 +/- 50 MeV) with I/sup G/(J/sup PC/) = 0 + (0 -+ ) and eta/sub c/ (3907 +/- 100 MeV) with J/sup PC/ = 0 -+ . The presence of shell structure for baryon states is shown

  3. Modified ferrite core-shell nanoparticles magneto-structural characterization

    Science.gov (United States)

    Klekotka, Urszula; Piotrowska, Beata; Satuła, Dariusz; Kalska-Szostko, Beata

    2018-06-01

    In this study, ferrite nanoparticles with core-shell structures and different chemical compositions of both the core and shell were prepared with success. Proposed nanoparticles have in the first and second series magnetite core, and the shell is composed of a mixture of ferrites with Fe3+, Fe2+ and M ions (where M = Co2+, Mn2+ or Ni2+) with a general composition of M0.5Fe2.5O4. In the third series, the composition is inverted, the core is composed of a mixture of ferrites and as a shell magnetite is placed. Morphology and structural characterization of nanoparticles were done using Transmission Electron Microscopy (TEM), X-ray diffraction (XRD), and Infrared spectroscopy (IR). While room temperature magnetic properties were measured using Mössbauer spectroscopy (MS). It is seen from Mössbauer measurements that Co always increases hyperfine magnetic field on Fe atoms at RT, while Ni and Mn have opposite influences in comparison to pure Fe ferrite, regardless of the nanoparticles structure.

  4. Structural and computational study of 1,2,4-triazolin-5-thione derivative and its DMSO solvate

    Science.gov (United States)

    Dybała, Izabela; Wawrzycka-Gorczyca, Irena; Struga, Marta

    2017-11-01

    The solid state structure of 3-(4-phenyl-5-oxo-1,2,4-triazolin-1-ylmethyl)-4-cyclohexyl-1,2,4-triazolin-5-thione (1) was characterized by FT-IR and X-ray diffraction experiment. Additionally, molecular and crystal structure of its DMSO solvate (1DMSO) has been determined by X-ray diffraction method. The influence of DMSO molecules incorporation to the crystal lattice on geometry of triazolin-5-thione derivative molecule and crystal packing was analyzed. Non-covalent bonds within the crystals are additionally visualized by determination of Hirshfeld surfaces. According to results of conformational analysis in gas, molecule of triazolin-5-thione derivative adopts the lowest energy conformation in 1DMSO crystal. The crystal structure of 1 and 1DMSO were compared with previously described structurally similar compounds, in which the cyclohexyl substituent was replaced by aromatic one (phenyl/methoxyphenyl). Very interesting differences in molecules association were found by comparing the crystal structures of 1 and 1DMSO with their, mentioned above, aromatic derivatives. Interesting properties of triazolin-5-thione derivatives are connected with their π-electron delocalization effects, thus aromaticity of heterocyclic fragments has been investigated by means of the HOMA index. Comparison of aromaticity calculations results with association tendency of molecules shows that triazolin-5-one fragments reach higher aromaticity when nitrogen atom from this moiety acts as a donor in strong Nsbnd H⋯N hydrogen bonds.

  5. Cu cluster shell structure at elevated temperatures

    DEFF Research Database (Denmark)

    Christensen, Ole Bøssing; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet

    1991-01-01

    Equilibrium structures of small (3–29)-atom Cu clusters are determined by simulated annealing, and finite-temperature ensembles are simulated by Monte Carlo techniques using the effective-medium theory for the energy calculation. Clusters with 8, 18, and 20 atoms are found to be particularly stable....... The equilibrium geometrical structures are determined and found to be determined by a Jahn-Teller distortion, which is found to affect the geometry also at high temperatures. The ‘‘magic’’ clusters retain their large stability even at elevated temperatures....

  6. Impact of structural modification of 1,2,4-thiadiazole derivatives on thermodynamics of solubility and solvation processes in 1-octanol and n-hexane

    International Nuclear Information System (INIS)

    Surov, Artem O.; Bui, Cong Trinh; Volkova, Tatyana V.; Proshin, Alexey N.; Perlovich, German L.

    2016-01-01

    Highlights: • Solubility processes of some 1,2,4-thiadiazoles in n-hexane and 1-octanol were investigated. • Solvation processes of some 1,2,4-thiadiazoles in n-hexane and 1-octanol were studied. • Transfer processes from n-hexane to 1-octanol were evaluated. • Impact of various substituents in 1,2,4-thiadiazoles on the mentioned processes was studied. - Abstract: Influence of a structural modification on thermodynamic aspects of solubility and solvation processes of the 1,2,4-thiadiazole drug-like compounds in pharmaceutically relevant solvents n-hexane and 1-octanol was investigated. The solubility of the compounds in 1-octanol does not substantially depend on the nature and position of the substituent in the phenyl moiety. In n-hexane, however, the introduction of any substituent in the phenyl ring of the 1,2,4-thiadiazole molecule reduces the solubility in the solvent. In order to rationalize the relationships between the structure of 1,2,4-thiadiazoles and their solubility, the latter was considered in terms of two fundamental processes: sublimation and solvation. It was found that for the most of the compounds the solubility change in both solvents is a consequence of competition between the sublimation and solvation contributions, i.e. the introduction of substituents leads to growth of the sublimation Gibbs energy and increase in the solvation Gibbs energy. Thermodynamic parameters of the transfer process of the compounds from n-hexane to 1-octanol, which is a model of the blood–brain barrier (BBB), were also analyzed.

  7. Structure and dynamics of solvated Ba(II) in dilute aqueous solution - an ab initio QM/MM MD approach

    International Nuclear Information System (INIS)

    Hofer, Thomas S.; Rode, Bernd M.; Randolf, Bernhard R.

    2005-01-01

    Structural properties of the hydrated Ba(II) ion have been investigated by ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at double zeta HF quantum mechanical level. The first shell coordination number was found to be 9.3, and several other structural parameters such as angular distribution functions, radial distribution functions and tilt- and θ-angle distributions allowed the full characterization of the hydration structure of the Ba(II) ion in dilute aqueous solution. Velocity autocorrelation functions were used to calculate librational and vibrational motions, ion-ligand motions as well as reorientation times. Different dynamical parameters such as water reorientation, mean ligand residence time, the number of ligand exchange processes and rate constants were also analyzed and the ligand exchange rate constant for the first shell was determined as k = 5.3 x 10 10 s -1

  8. 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

  9. Preparation of porous carbon particle with shell/core structure

    Directory of Open Access Journals (Sweden)

    2007-05-01

    Full Text Available Porous carbon particles with a shell/core structure have been prepared successfully by controlled precipitation of the polymer from droplets of oil-in-water emulsion, followed by curing and carbonization. The droplets of the oil phase are composed of phenolic resin (PFR, a good solvent (ethyl acetate and porogen (Poly(methyl methacrylate, PMMA. The microstructure was characterized in detail by scanning electron microscopy (SEM, transmission electron microscopy (TEM, nitrogen adsorption, and thermo gravimetric analysis (TGA. The obtained carbon particles have a capsular structure with a microporous carbon shell and a mesoporous carbon core. The BET surface area and porous volume are calculated to be 499 m2g-1 and 0.56 cm3g-1, respectively. The effects of the amount of porogen (PMMA, co-solvent (acetone and surfactant on the resultant structure were studied in detail.

  10. On buckling of double-shell-stiffened cylindrical steel structures

    International Nuclear Information System (INIS)

    Chen, S.J.; Chiu, K.D.; Odar, E.

    1981-01-01

    Buckling analysis methods and acceptance criteria for single shells of various configurations are well documented and adequately covered by many codes. There are, however, no guidelines or criteria for large Double-Shell-Stiffened (DSS) structures, which have been used recently in nuclear power plant applications. The existing codes for buckling analysis cannot be directly utilized because of the uniqueness of structural configuration and complexity of loading. This paper discusses a method for determining the critical buckling loads for this type of structure under a multitude load and suggests buckling criteria for the design of DSS structures. The method commonly used to determine the critical buckling loads for a single shell with or without stiffeners applies reduction factors to the theoretical results. The capacity reduction factors, which are often obtained from experimental results, include plasticity corrections and account for the difference between actual and theoretical buckling loads resulting from the effects of imperfections and nonlinearities. The interaction formulas derived from experimental results can be used to compute the interaction effects of three stress components. This paper extends these concepts and discusses their applicability to a DSS cylindrical structure. (orig./HP)

  11. Shell structure and orbit bifurcations in finite fermion systems

    Science.gov (United States)

    Magner, A. G.; Yatsyshyn, I. S.; Arita, K.; Brack, M.

    2011-10-01

    We first give an overview of the shell-correction method which was developed by V.M. Strutinsky as a practicable and efficient approximation to the general self-consistent theory of finite fermion systems suggested by A.B. Migdal and collaborators. Then we present in more detail a semiclassical theory of shell effects, also developed by Strutinsky following original ideas of M.C. Gutzwiller. We emphasize, in particular, the influence of orbit bifurcations on shell structure. We first give a short overview of semiclassical trace formulae, which connect the shell oscillations of a quantum system with a sum over periodic orbits of the corresponding classical system, in what is usually called the "periodic orbit theory". We then present a case study in which the gross features of a typical double-humped nuclear fission barrier, including the effects of mass asymmetry, can be obtained in terms of the shortest periodic orbits of a cavity model with realistic deformations relevant for nuclear fission. Next we investigate shell structures in a spheroidal cavity model which is integrable and allows for far-going analytical computation. We show, in particular, how period-doubling bifurcations are closely connected to the existence of the so-called "superdeformed" energy minimum which corresponds to the fission isomer of actinide nuclei. Finally, we present a general class of radial power-law potentials which approximate well the shape of a Woods-Saxon potential in the bound region, give analytical trace formulae for it and discuss various limits (including the harmonic oscillator and the spherical box potentials).

  12. Material Distribution Optimization for the Shell Aircraft Composite Structure

    Science.gov (United States)

    Shevtsov, S.; Zhilyaev, I.; Oganesyan, P.; Axenov, V.

    2016-09-01

    One of the main goal in aircraft structures designing isweight decreasing and stiffness increasing. Composite structures recently became popular in aircraft because of their mechanical properties and wide range of optimization possibilities.Weight distribution and lay-up are keys to creating lightweight stiff strictures. In this paperwe discuss optimization of specific structure that undergoes the non-uniform air pressure at the different flight conditions and reduce a level of noise caused by the airflowinduced vibrations at the constrained weight of the part. Initial model was created with CAD tool Siemens NX, finite element analysis and post processing were performed with COMSOL Multiphysicsr and MATLABr. Numerical solutions of the Reynolds averaged Navier-Stokes (RANS) equations supplemented by k-w turbulence model provide the spatial distributions of air pressure applied to the shell surface. At the formulation of optimization problem the global strain energy calculated within the optimized shell was assumed as the objective. Wall thickness has been changed using parametric approach by an initiation of auxiliary sphere with varied radius and coordinates of the center, which were the design variables. To avoid a local stress concentration, wall thickness increment was defined as smooth function on the shell surface dependent of auxiliary sphere position and size. Our study consists of multiple steps: CAD/CAE transformation of the model, determining wind pressure for different flow angles, optimizing wall thickness distribution for specific flow angles, designing a lay-up for optimal material distribution. The studied structure was improved in terms of maximum and average strain energy at the constrained expense ofweight growth. Developed methods and tools can be applied to wide range of shell-like structures made of multilayered quasi-isotropic laminates.

  13. Structural responses to plasma disruptions in toroidal shells

    International Nuclear Information System (INIS)

    Tillack, M.S.; Kazimi, M.S.; Lidsky, L.M.

    1985-01-01

    The induced pressures, stresses and strains in unrestrained axisymmetric toroidal shells are studied to scope the behavior of tokamak first walls during plasma disruptions. The modeling includes a circuit analog representation of the shell to solve for induced currents and pressures, and a separate quasi-static 1-D finite element solution for the mechanical response. This work demonstrates that the stresses in tokamkak first walls due to plasma disruption may be large, but to first order will not cause failure in the bulk structure. However, stress concentrations at structural supports and discontinuities together with resonant effects can result in large enhancements of the stresses, which could contribute to plastic deformation or failure when added to the already large steady state thermal and pressure loading of the first wall

  14. Cluster shell model: I. Structure of 9Be, 9B

    Science.gov (United States)

    Della Rocca, V.; Iachello, F.

    2018-05-01

    We calculate energy spectra, electromagnetic transition rates, longitudinal and transverse electron scattering form factors and log ft values for beta decay in 9Be, 9B, within the framework of a cluster shell model. By comparing with experimental data, we find strong evidence for the structure of these nuclei to be two α-particles in a dumbbell configuration with Z2 symmetry, plus an additional nucleon.

  15. Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation Study

    KAUST Repository

    Byrne, Aaron; English, Niall J.; Schwingenschlö gl, Udo; Coker, David F.

    2015-01-01

    Ab initio, density functional theory (DFT)-based molecular dynamics (MD) has been carried out to investigate the effect of explicit solvation on the dynamical and structural properties of a [bmim][NTf2] room-temperature ionic liquid (RTIL

  16. Dynamic model of open shell structures buried in poroelastic soils

    Science.gov (United States)

    Bordón, J. D. R.; Aznárez, J. J.; Maeso, O.

    2017-08-01

    This paper is concerned with a three-dimensional time harmonic model of open shell structures buried in poroelastic soils. It combines the dual boundary element method (DBEM) for treating the soil and shell finite elements for modelling the structure, leading to a simple and efficient representation of buried open shell structures. A new fully regularised hypersingular boundary integral equation (HBIE) has been developed to this aim, which is then used to build the pair of dual BIEs necessary to formulate the DBEM for Biot poroelasticity. The new regularised HBIE is validated against a problem with analytical solution. The model is used in a wave diffraction problem in order to show its effectiveness. It offers excellent agreement for length to thickness ratios greater than 10, and relatively coarse meshes. The model is also applied to the calculation of impedances of bucket foundations. It is found that all impedances except the torsional one depend considerably on hydraulic conductivity within the typical frequency range of interest of offshore wind turbines.

  17. Explosion-Induced Implosions of Cylindrical Shell Structures

    Science.gov (United States)

    Ikeda, C. M.; Duncan, J. H.

    2010-11-01

    An experimental study of the explosion-induced implosion of cylindrical shell structures in a high-pressure water environment was performed. The shell structures are filled with air at atmospheric pressure and are placed in a large water-filled pressure vessel. The vessel is then pressurized to various levels P∞=αPc, where Pc is the natural implosion pressure of the model and α is a factor that ranges from 0.1 to 0.9. An explosive is then set off at various standoff distances, d, from the model center line, where d varies from R to 10R and R is the maximum radius of the explosion bubble. High-speed photography (27,000 fps) was used to observe the explosion and resulting shell structure implosion. High-frequency underwater blast sensors recorded dynamic pressure waves at 6 positions. The cylindrical models were made from aluminum (diameter D = 39.1 mm, wall thickness t = 0.89 mm, length L = 240 mm) and brass (D = 16.7 mm, t = 0.36 mm, L=152 mm) tubes. The pressure records are interpreted in light of the high-speed movies. It is found that the implosion is induced by two mechanisms: the shockwave generated by the explosion and the jet formed during the explosion-bubble collapse. Whether an implosion is caused by the shockwave or the jet depends on the maximum bubble diameter and the standoff distance.

  18. Where do ions solvate?

    Indian Academy of Sciences (India)

    We study a simple model of ionic solvation inside a water cluster. The cluster is modeled as a spherical dielectric continuum. It is found that unpolarizable ions always prefer the bulk solvation. On the other hand, for polarizable ions, there exists a critical value of polarization above which surface solvation becomes ...

  19. Shell structure of potassium isotopes deduced from their magnetic moments

    CERN Document Server

    Papuga, J.; Kreim, K; Barbieri, C; Blaum, K; De Rydt, M; Duguet, T; Garcia Ruiz, R F; Heylen, H; Kowalska, M; Neugart, R; Neyens, G; Nortershauser, W; Rajabali, M M; Sanchez, R; Smirnova, N; Soma, V; Yordanov, D T

    2014-09-29

    $\\textbf{Background:}$ Ground-state spins and magnetic moments are sensitive to the nuclear wave function, thus they are powerful probes to study the nuclear structure of isotopes far from stability. \\\\ \\\\ $\\textbf{Purpose:}$ Extend our knowledge about the evolution of the $1/2^+$ and $3/2^+$ states for K isotopes beyond the $N = 28$ shell gap. \\\\ \\\\ $\\textbf{Method:}$ High-resolution collinear laser spectroscopy on bunched atomic beams. \\\\ \\\\ $\\textbf{Results:}$ From measured hyperfine structure spectra of K isotopes, nuclear spins and magnetic moments of the ground states were obtained for isotopes from $N = 19$ up to $N = 32$. In order to draw conclusions about the composition of the wave functions and the occupation of the levels, the experimental data were compared to shell-model calculations using SDPF-NR and SDPF-U effective interactions. In addition, a detailed discussion about the evolution of the gap between proton $1d_{3/2}$ and $2s_{1/2}$ in the shell model and $\\textit{ab initio}$ framework is al...

  20. Electronic shell structure and chemisorption on gold nanoparticles

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth; Kleis, Jesper; Thygesen, Kristian Sommer

    2011-01-01

    to distort considerably, creating large band gaps at the Fermi level. For up to 200 atoms we consider structures generated with a simple EMT potential and clusters based on cuboctahedra and icosahedra. All types of cluster geometry exhibit jelliumlike electronic shell structure. We calculate adsorption...... energies of several atoms on the cuboctahedral clusters. Adsorption energies are found to vary abruptly at magic numbers. Using a Newns-Anderson model we find that the effect of magic numbers on adsorption energy can be understood from the location of adsorbate-induced states with respect to the cluster...

  1. Opal shell structures: direct assembly versus inversion approach.

    Science.gov (United States)

    Deng, Tian-Song; Sharifi, Parvin; Marlow, Frank

    2013-09-16

    Opal shell structures can be fabricated in two ways: By direct assembly from hollow spheres (hs-opal) or by infiltration of precursors into opal templates and inversion. The resulting lattice disturbances were characterized by scanning electron microscopy (SEM), optical microscopy, and transmission spectra. The hs-opal system shows much lower disturbances, for example, a lower number of cracks and lattice deformations. The strong suppression of crack formation in one of these inverse opal structures can be considered as promising candidates for the fabrication of more perfect photonic crystals. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Adsorption of copper to different biogenic oyster shell structures

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Qiong; Chen, Jie [College of Materials Science and Engineering, Fuzhou University, New Campus, Minhou, Fujian Province 350108 (China); Clark, Malcolm [Marine Ecology Research Centre, School of Environment, Science and Engineering, Southern Cross University, P.O. Box 157, Lismore, NSW 2480 (Australia); Yu, Yan, E-mail: yuyan_1972@126.com [College of Materials Science and Engineering, Fuzhou University, New Campus, Minhou, Fujian Province 350108 (China)

    2014-08-30

    Graphical abstract: - Highlights: • Adsorption of copper to waste oyster shell occurs rapidly at pH 5.5. • Copper adsorbs to the different structures of oyster shell at different rates. • The prismatic layer dominates copper sorption rather than the nacreous layer. • SEM analysis shows a porous open network structure to the prismatic layer. • Surface ζ-potentials establish electrostatic attraction to drive copper sorption. - Abstract: The removal of copper from solution by oyster shell powder was investigated for potential wastewater treatment uses. In particular, adsorption behavior differences between the prismatic (PP) and nacreous (NP) shell layers, and how this affects copper removal, were investigated. Experimental results indicated that copper adsorption was highly pH-dependent with optimal copper removal at pH 5.5, where the powdered whole raw shell (RP) removed up to 99.9% of the copper within 24 h at a 10 mg/L initial copper concentration. Langmuir and Freundlich models were used to analyze the isotherm PP, NP and RP data. These results showed a strong homogeneous Langmuir model for low initial copper concentrations (5–30 mg/L) to both RP and PP layer, while strong agreement with a heterogeneous Freundlich model for high initial copper concentrations (30–200 mg/L); nevertheless, a homogeneous Langmuir model provided the best fit for the more dense NP layer across the initial concentration range (5–200 mg/L). The distribution coefficient (K{sub d}) value of PP layer for each initial concentration investigated was substantially higher than the NP layer and it was also found that the PP layer dominated the adsorption process with an adsorption capacity of 8.9 mg/g, while the adsorption capacity of the NP layer was 2.6 mg/g. These differences are believed to be because of the more porous structure of the PP layer, which was confirmed by scanning electron microscopy, infrared spectroscopy, energy-dispersive X-ray spectroscopy, and

  3. Adsorption of copper to different biogenic oyster shell structures

    International Nuclear Information System (INIS)

    Wu, Qiong; Chen, Jie; Clark, Malcolm; Yu, Yan

    2014-01-01

    Graphical abstract: - Highlights: • Adsorption of copper to waste oyster shell occurs rapidly at pH 5.5. • Copper adsorbs to the different structures of oyster shell at different rates. • The prismatic layer dominates copper sorption rather than the nacreous layer. • SEM analysis shows a porous open network structure to the prismatic layer. • Surface ζ-potentials establish electrostatic attraction to drive copper sorption. - Abstract: The removal of copper from solution by oyster shell powder was investigated for potential wastewater treatment uses. In particular, adsorption behavior differences between the prismatic (PP) and nacreous (NP) shell layers, and how this affects copper removal, were investigated. Experimental results indicated that copper adsorption was highly pH-dependent with optimal copper removal at pH 5.5, where the powdered whole raw shell (RP) removed up to 99.9% of the copper within 24 h at a 10 mg/L initial copper concentration. Langmuir and Freundlich models were used to analyze the isotherm PP, NP and RP data. These results showed a strong homogeneous Langmuir model for low initial copper concentrations (5–30 mg/L) to both RP and PP layer, while strong agreement with a heterogeneous Freundlich model for high initial copper concentrations (30–200 mg/L); nevertheless, a homogeneous Langmuir model provided the best fit for the more dense NP layer across the initial concentration range (5–200 mg/L). The distribution coefficient (K d ) value of PP layer for each initial concentration investigated was substantially higher than the NP layer and it was also found that the PP layer dominated the adsorption process with an adsorption capacity of 8.9 mg/g, while the adsorption capacity of the NP layer was 2.6 mg/g. These differences are believed to be because of the more porous structure of the PP layer, which was confirmed by scanning electron microscopy, infrared spectroscopy, energy-dispersive X-ray spectroscopy, and

  4. Role of shell structure in the 2νββ nuclear matrix elements

    International Nuclear Information System (INIS)

    Nakada, H.

    1998-01-01

    Significance of the nuclear shell structure in the ββ nuclear matrix elements is pointed out. The 2νββ processes are mainly mediated by the low-lying 1 + states. The shell structure also gives rise to concentration or fragmentation of the 2νββ components over intermediate states, depending on nuclide. These roles of the shell structure are numerically confirmed by realistic shell model calculations. Some shell structure effects are suggested for 0νββ matrix elements; dominance of low-lying intermediate states and nucleus-dependence of their spin-parities. (orig.)

  5. Response of a shell structure subject to distributed harmonic excitation

    International Nuclear Information System (INIS)

    Cao, Rui; Bolton, J. Stuart

    2016-01-01

    Previously, a coupled, two-dimensional structural-acoustic ring model was constructed to simulate the dynamic and acoustical behavior of pneumatic tires. Analytical forced solutions were obtained and were experimentally verified through laser velocimeter measurement made using automobile tires. However, the two-dimensional ring model is incapable of representing higher order, in-plane modal motion in either the circumferential or axial directions. Therefore, in this paper, a three-dimensional pressurized circular shell model is proposed to study the in-plane shearing motion and the effect of different forcing conditions. Closed form analytical solutions were obtained for both free and forced vibrations of the shell under simply supported boundary conditions. Dispersion relations were calculated and different wave types were identified by their different speeds. Shell surface mobility results under various input distributions were also studied and compared. Spatial Fourier series decompositions were also performed on the spatial mobility results to give the forced dispersion relations, which illustrate clearly the influence of input force spatial distribution. Such a model has practical application in identifying the sources of noise and vibration problems in automotive tires. (paper)

  6. Point-like structure and off-shell dual strings

    International Nuclear Information System (INIS)

    Green, M.B.

    1977-01-01

    It is argued that in a consistent off-shell dual formalism the amplitude for the emission of a scalar off-shell state by a string consists of two components. One of these contains the particle poles in the off-shell leg and the other is intimately related to the insertion of a point-like energy density on the string. As a result, the amplitude for a string to emit a zero momentum scalar state into the vacuum (which may be relevant for spontaneous symmetry breaking) is described by the amplitude for a finite fraction of the energy in the string to collapse to a spatial point at some time (this fraction and its space-time position being integrated over). The off-shell amplitudes have an elegant formulation in terms of a set of 'confined modes' which can be assigned quark flavour quantum numbers to reproduce the Chan-Paton scheme. It is suggested that the dual model be modified by allowing for the coupling of scalar closed strings to the vacuum and the resulting effect on the space-time structure of dual Green functions is described. It is found that even the emission of a single zero-momentum closed string modifies the elastic amplitude in a significant manner, leading to a power-behaved fixed-angle cross section in contrast to the usual exponential decrease of the dual model. This arises from point-like scattering between energy densities accumulating in the colliding strings. The relationship between the fixed angle and Regge limits is discussed. The fixed angle behaviour is found to be the asymptotic limit in momentum transfer of a fixed pole that arises in the Regge limit. (Auth.)

  7. CCDC 887968: Experimental Crystal Structure Determination : Dichloro-bis(tricyclohexylphosphine)-(3-phenylindenylidene)-ruthenium tetrahydrofuran solvate

    KAUST Repository

    Urbina-Blanco, C.A.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 721712: Experimental Crystal Structure Determination : (N-(2-Aminoethyl)-4-methylbenzenesulfonamidato)-(phenylalaninato)-ruthenium dimethylsulfoxide solvate

    KAUST Repository

    Reiner, Thomas; Jantke, Dominik; Miao, Xiao-He; Marziale, Alexander N.; Kiefer, Florian J.; Eppinger, Jö rg

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1427127: Experimental Crystal Structure Determination : bis(1,10-Phenanthroline)-copper heptafluorobutanoate benzene solvate

    KAUST Repository

    Huang, Yangjie

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

    Energy Technology Data Exchange (ETDEWEB)

    Machesky, Michael L. [Illinois State Water Survey, Champaign, IL; Predota, M. [University of South Bohemia, Czech Republic; Wesolowski, David J [ORNL

    2008-01-01

    The detailed solvation structure at the (110) surface of rutile ({alpha}-TiO{sub 2}) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 {angstrom} of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 {+-} 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH{sub znpc} values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH{sub znpc} value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 {+-} 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic

  11. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

    International Nuclear Information System (INIS)

    Machesky, Michael L.; Predota, M.; Wesolowski, David J.

    2008-01-01

    The detailed solvation structure at the (110) surface of rutile (α-TiO 2 ) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 (angstrom) of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 ± 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH znpc values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH znpc value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 ± 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic strength. Additionally, the H

  12. Structural and magnetic properties of core-shell iron-iron oxide nanoparticles

    DEFF Research Database (Denmark)

    Kuhn, Luise Theil; Bojesen, A.; Timmermann, L.

    2002-01-01

    We present studies of the structural and magnetic properties of core-shell iron-iron oxide nanoparticles. alpha-Fe nanoparticles were fabricated by sputtering and subsequently covered with a protective nanocrystalline oxide shell consisting of either maghaemite (gamma-Fe2O3) or partially oxidized...... magnetite (Fe3O4). We observed that the nanoparticles were stable against further oxidation, and Mossbauer spectroscopy at high applied magnetic fields and low temperatures revealed a stable form of partly oxidized magnetite. The nanocrystalline structure of the oxide shell results in strong canting...... of the spin structure in the oxide shell, which thereby modifies the magnetic properties of the core-shell nanoparticles....

  13. Holographic shell model: Stack data structure inside black holes?

    Science.gov (United States)

    Davidson, Aharon

    2014-03-01

    Rather than tiling the black hole horizon by Planck area patches, we suggest that bits of information inhabit, universally and holographically, the entire black core interior, a bit per a light sheet unit interval of order Planck area difference. The number of distinguishable (tagged by a binary code) configurations, counted within the context of a discrete holographic shell model, is given by the Catalan series. The area entropy formula is recovered, including Cardy's universal logarithmic correction, and the equipartition of mass per degree of freedom is proven. The black hole information storage resembles, in the count procedure, the so-called stack data structure.

  14. Argonne effect - evidence for the shell structure of proton

    International Nuclear Information System (INIS)

    Levintov, I.I.

    1983-01-01

    A strong spin effect in P,P scattering at parallel spin orientation of a target and a projectile and psub(t)sup(2) > or approximately 4(GeV/c) 2 (psub(t) is a transverse momentum of scattered proton) - Argonne effect - is explained by the presence of Fock configuration (qqc anti cq) ip proton which has the structure of p-shell. An analogous effect in the region psub(perpendicular)sup(2) > or approximately 25(GeV/c) 2 associated with the configuration (qqb anti bq) is predicted

  15. Organic superalkalis with closed-shell structure and aromaticity

    Science.gov (United States)

    Srivastava, Ambrish Kumar

    2018-06-01

    Benzene (C6H6) and polycyclic hydrocarbons such as naphthalene (C10H8), anthracene (C14H10) and coronene (C24H12) are well known aromatic organic compounds. We study the substitution of Li replacing all H-atoms in these hydrocarbons using density functional method. The vertical ionisation energy of such lithiated species, i.e. C6Li6, C10Li8, C14Li10 and C24Li12 ranges 4.24-4.50 eV, which is lower than the ionisation energy (IE) of Li atom. Thus, these species may behave as superalkalis due to their lower IE than alkali metal. However, these lithiated species possess planar and closed-shell structure, unlike typical superalkalis. Furthermore, all Li-substituted species are aromatic although their degree of aromaticity is reduced as compared to corresponding hydrocarbon analogues. We have further explored the structure of C6Li6 as star-like, unlike its inorganic analogue B3N3Li6, which appears as fan-like structure. We have also demonstrated that the interaction of C6Li6 with a superhalogen (such as BF4) is similar to that of a typical superalkali (such as OLi3). This may further suggest that the proposed lithiated species may form a new class of closed-shell organic superalkalis with aromaticity.

  16. Core/Shell Structured Magnetic Nanoparticles for Biological Applications

    International Nuclear Information System (INIS)

    Park, Jeong Chan; Jung, Myung Hwan

    2013-01-01

    Magnetic nanoparticles have been widely used for biomedical applications, such as magnetic resonance imaging (MRI), hyperthermia, drug delivery and cell signaling. The surface modification of the nanomaterials is required for biomedical use to give physiogical stability, surface reactivity and targeting properties. Among many approaches for the surface modification with materials, such as polymers, organic ligands and metals, one of the most attractive ways is using metals. The fabrication of metal-based, monolayer-coated magnetic nanoparticles has been intensively studied. However, the synthesis of metal-capped magnetic nanoparticles with monodispersities and controllable sizes is still challenged. Recently, gold-capped magnetic nanoparticles have been reported to increase stability and to provide biocompatibility. Magnetic nanoparticle with gold coating is an attractive system, which can be stabilized in biological conditions and readily functionalized in biological conditions and readily functionalized through well-established surface modification (Au-S) chemistry. The Au coating offers plasmonic properties to magnetic nanoparticles. This makes the magnetic/Au core/shell combinations interesting for magnetic and optical applications. Herein, the synthesis and characterization of gold capped-magnetic core structured nanomaterials with different gold sources, such as gold acetate and chloroauric acid have been reported. The core/shell nanoparticles were transferred from organic to aqueous solutions for biomedical applications. Magnetic core/shell structured nanoparticles have been prepared and transferred from organic phase to aqueous solutions. The resulting Au-coated magnetic core nanoparticles might be an attractive system for biomedical applications, which are needed both magnetic resonance imaging and optical imaging

  17. Benzonitrile: Electron affinity, excited states, and anion solvation

    Science.gov (United States)

    Dixon, Andrew R.; Khuseynov, Dmitry; Sanov, Andrei

    2015-10-01

    We report a negative-ion photoelectron imaging study of benzonitrile and several of its hydrated, oxygenated, and homo-molecularly solvated cluster anions. The photodetachment from the unsolvated benzonitrile anion to the X ˜ 1 A 1 state of the neutral peaks at 58 ± 5 meV. This value is assigned as the vertical detachment energy (VDE) of the valence anion and the upper bound of adiabatic electron affinity (EA) of benzonitrile. The EA of the lowest excited electronic state of benzonitrile, a ˜ 3 A 1 , is determined as 3.41 ± 0.01 eV, corresponding to a 3.35 eV lower bound for the singlet-triplet splitting. The next excited state, the open-shell singlet A ˜ 1 A 1 , is found about an electron-volt above the triplet, with a VDE of 4.45 ± 0.01 eV. These results are in good agreement with ab initio calculations for neutral benzonitrile and its valence anion but do not preclude the existence of a dipole-bound state of similar energy and geometry. The step-wise and cumulative solvation energies of benzonitrile anions by several types of species were determined, including homo-molecular solvation by benzonitrile, hydration by 1-3 waters, oxygenation by 1-3 oxygen molecules, and mixed solvation by various combinations of O2, H2O, and benzonitrile. The plausible structures of the dimer anion of benzonitrile were examined using density functional theory and compared to the experimental observations. It is predicted that the dimer anion favors a stacked geometry capitalizing on the π-π interactions between the two partially charged benzonitrile moieties.

  18. Shell structures and chaos in nuclei and large metallic clusters

    International Nuclear Information System (INIS)

    Heiss, W.D.; University of the Witwatersrand, Johannesburg; Nazmitdinov, R.G.; Radu, S.; University of the Witwatersrand, Johannesburg

    1995-01-01

    A reflection-asymmetric deformed oscillator potential is analyzed from the classical and quantum mechanical point of view. The connection between occurrence of shell structures and classical periodic orbits is studied using the ''removal of resonances method'' in a classical analysis. In this approximation, the effective single particle potential becomes separable and the frequencies of the classical trajectories are easily determined. It turns out that the winding numbers calculated in this way are in good agreement with the ones found from the corresponding quantum mechanical spectrum using the particle number dependence of the fluctuating part of the total energy. When the octupole term is switched on it is found that prolate shapes are stable against chaos and can exhibit shells where spherical and oblate cases become chaotic. An attempt is made to explain this difference in the quantum mechanical context by looking at the distribution of exceptional points which results from the matrix structure of the respective Hamiltonians. In a similar way we analyze the modified Nilsson model and discuss its consequences for metallic clusters. (orig.)

  19. Ultimate load capacity assessment of reinforced concrete shell structures

    International Nuclear Information System (INIS)

    Gupta, Amita; Singh, R.K.; Kushwaha, H.S.; Mahajan, S.C.; Kakodkar, A.

    1993-01-01

    The objective of this study is to develop capability for prediction of ultimate load capacity of reinforced concrete shell structures. The present finite element code ULCA (Ultimate Load Capacity Assessment) adopts a degenerate concept of formulating general isoparametric shell element with a layered approach in the thickness direction. Different failure modes such as crushing, tensile cracking and reinforcement yielding are recognised for various problems. The structure fails by crushing of concrete when the concrete strain/stress reaches the ultimate stress or strain of concrete. Material nonlinearities as a result of tension cracking, tension stiffening between reinforcement and concrete in cracked region and yielding of reinforcement are considered along with geometric nonlinearity. Thus with this code it is possible to predict the pressure at which the first cracking, first through thickness cracking, first yielding of reinforcement occurs. After validating the code with few bench mark problems for different failure modes a reinforced concrete nuclear containment is analysed for its ultimate capacity and the results are matched with the published results. Further the ultimate load capacity of outer containment wall of Narora Atomic Power Station is predicted. It is observed that containment fails in membrane region and has a sufficient margin against design pressure. (author). 9 refs., 56 figs., 3 tabs., 1 appendix with 4 tabs

  20. The dorsal shell wall structure of Mesozoic ammonoids

    Directory of Open Access Journals (Sweden)

    Gregor Radtke

    2017-03-01

    Full Text Available The study of pristine preserved shells of Mesozoic Ammonoidea shows different types of construction and formation of the dorsal shell wall. We observe three major types: (i The vast majority of Ammonoidea, usually planispirally coiled, has a prismatic reduced dorsal shell wall which consists of an outer organic component (e.g., wrinkle layer, which is the first layer to be formed, and the subsequently formed dorsal inner prismatic layer. The dorsal mantle tissue suppresses the formation of the outer prismatic layer and nacreous layer. With the exception of the outer organic component, secretion of a shell wall is omitted at the aperture. A prismatic reduced dorsal shell wall is always secreted immediately after the hatching during early teleoconch formation. Due to its broad distribution in (planispiral Ammonoidea, the prismatic reduced dorsal shell wall is probably the general state. (ii Some planispirally coiled Ammonoidea have a nacreous reduced dorsal shell wall which consists of three mineralized layers: two prismatic layers (primary and secondary dorsal inner prismatic layer and an enclosed nacreous layer (secondary dorsal nacreous layer. The dorsal shell wall is omitted at the aperture and was secreted in the rear living chamber. Its layers are a continuation of an umbilical shell doubling (reinforcement by additional shell layers that extends towards the ventral crest of the preceding whorl. The nacreous reduced dorsal shell wall is formed in the process of ontogeny following a prismatic reduced dorsal shell wall. (iii Heteromorph and some planispirally coiled taxa secrete a complete dorsal shell wall which forms a continuation of the ventral and lateral shell layers. It is formed during ontogeny following a prismatic reduced dorsal shell wall or a priori. The construction is identical with the ventral and lateral shell wall, including a dorsal nacreous layer. The wide distribution of the ability to form dorsal nacre indicates that it is

  1. The creep analysis of shell structures using generalised models

    International Nuclear Information System (INIS)

    Boyle, J.T.; Spence, J.

    1981-01-01

    In this paper a new, more complete estimate of the accuracy of the stationary creep model is given for the general case through the evaluation of exact and approximate energy surfaces. In addition, the stationary model is extended to include more general non-stationary (combined elastic-creep) behaviour and to include the possibility of material deterioration through damage. The resulting models are then compared to existing exact solutions for several shell structures - e.g. a thin pressurised cylinder, a curved pipe in bending and an S-bellows under axial extension with large deflections. In each case very good agreement is obtained. Although requiring similar computing effort, so that the same solution techniques can be utilised, the calculation times are shown to be significantly reduced using the generalised approach. In conclusion, it has been demonstrated that a new simple mechanical model of a thin shell in creep, with or without material deterioration can be constructed; the model is assessed in detail and successfully compared to existing solutions. (orig./HP)

  2. Overview Of Hanford Single Shell Tank (SST) Structural Integrity - 12123

    International Nuclear Information System (INIS)

    Rast, R.S.; Rinker, M.W.; Washenfelder, D.J.; Johnson, J.B.

    2012-01-01

    To improve the understanding of the single-shell tanks (SSTs) integrity, Washington River Protection Solutions, LLC (WRPS), the USDOE Hanford Site tank contractor, developed an enhanced Single-Shell Tank Integrity Project in 2009. An expert panel on SST integrity, consisting of various subject matters experts in industry and academia, was created to provide recommendations supporting the development of the project. This panel developed 33 recommendations in four main areas of interest: structural integrity, liner degradation, leak integrity and prevention, and mitigation of contamination migration. Seventeen of these recommendations were used to develop the basis for the M-45-10-1 Change Package for the Hanford Federal Agreement and Compliance Order, which is also known as the Tri-Party Agreement. The structural integrity of the tanks is a key element in completing the cleanup mission at the Hanford Site. There are eight primary recommendations related to the structural integrity of Hanford SSTs. Six recommendations are being implemented through current and planned activities. The structural integrity of the Hanford SSTs is being evaluated through analysis, monitoring, inspection, materials testing, and construction document review. Structural evaluation in the form of analysis is performed using modern finite element models generated in ANSYS(reg s ign) The analyses consider in-situ, thermal, operating loads and natural phenomena such as earthquakes. Structural analysis of 108 of 149 Hanford SSTs has concluded that the tanks are structurally sound and meet current industry standards. Analyses of the remaining Hanford SSTs are scheduled for FY2013. Hanford SSTs are monitored through a dome deflection program. The program looks for deflections of the tank dome greater than 1/4 inch. No such deflections have been recorded. The tanks are also subjected to visual inspection. Digital cameras record the interior surface of the concrete tank domes, looking for cracks and

  3. OVERVIEW OF HANFORD SINGLE SHELL TANK (SST) STRUCTURAL INTEGRITY - 12123

    Energy Technology Data Exchange (ETDEWEB)

    RAST RS; RINKER MW; WASHENFELDER DJ; JOHNSON JB

    2012-01-25

    To improve the understanding of the single-shell tanks (SSTs) integrity, Washington River Protection Solutions, LLC (WRPS), the USDOE Hanford Site tank contractor, developed an enhanced Single-Shell Tank Integrity Project in 2009. An expert panel on SST integrity, consisting of various subject matters experts in industry and academia, was created to provide recommendations supporting the development of the project. This panel developed 33 recommendations in four main areas of interest: structural integrity, liner degradation, leak integrity and prevention, and mitigation of contamination migration. Seventeen of these recommendations were used to develop the basis for the M-45-10-1 Change Package for the Hanford Federal Agreement and Compliance Order, which is also known as the Tri-Party Agreement. The structural integrity of the tanks is a key element in completing the cleanup mission at the Hanford Site. There are eight primary recommendations related to the structural integrity of Hanford SSTs. Six recommendations are being implemented through current and planned activities. The structural integrity of the Hanford SSTs is being evaluated through analysis, monitoring, inspection, materials testing, and construction document review. Structural evaluation in the form of analysis is performed using modern finite element models generated in ANSYS{reg_sign} The analyses consider in-situ, thermal, operating loads and natural phenomena such as earthquakes. Structural analysis of 108 of 149 Hanford SSTs has concluded that the tanks are structurally sound and meet current industry standards. Analyses of the remaining Hanford SSTs are scheduled for FY2013. Hanford SSTs are monitored through a dome deflection program. The program looks for deflections of the tank dome greater than 1/4 inch. No such deflections have been recorded. The tanks are also subjected to visual inspection. Digital cameras record the interior surface of the concrete tank domes, looking for cracks and

  4. 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.

  5. A refined element-based Lagrangian shell element for geometrically nonlinear analysis of shell structures

    Directory of Open Access Journals (Sweden)

    Woo-Young Jung

    2015-04-01

    Full Text Available For the solution of geometrically nonlinear analysis of plates and shells, the formulation of a nonlinear nine-node refined first-order shear deformable element-based Lagrangian shell element is presented. Natural co-ordinate-based higher order transverse shear strains are used in present shell element. Using the assumed natural strain method with proper interpolation functions, the present shell element generates neither membrane nor shear locking behavior even when full integration is used in the formulation. Furthermore, a refined first-order shear deformation theory for thin and thick shells, which results in parabolic through-thickness distribution of the transverse shear strains from the formulation based on the third-order shear deformation theory, is proposed. This formulation eliminates the need for shear correction factors in the first-order theory. To avoid difficulties resulting from large increments of the rotations, a scheme of attached reference system is used for the expression of rotations of shell normal. Numerical examples demonstrate that the present element behaves reasonably satisfactorily either for the linear or for geometrically nonlinear analysis of thin and thick plates and shells with large displacement but small strain. Especially, the nonlinear results of slit annular plates with various loads provided the benchmark to test the accuracy of related numerical solutions.

  6. Positionally isomeric organic gelators: structure-gelation study, racemic versus enantiomeric gelators, and solvation effects.

    Science.gov (United States)

    Caplar, Vesna; Frkanec, Leo; Sijaković Vujicić, Natasa; Zinić, Mladen

    2010-03-08

    Low molecular weight gelator molecules consisting of aliphatic acid, amino acid (phenylglycine), and omega-aminoaliphatic acid units have been designed. By varying the number of methylene units in the aliphatic and omega-aminoaliphatic acid chains, as defined by descriptors m and n, respectively, a series of positionally isomeric gelators having different positions of the peptidic hydrogen-bonding unit within the gelator molecule has been obtained. The gelation properties of the positional isomers have been determined in relation to a defined set of twenty solvents of different structure and polarity and analyzed in terms of gelator versatility (G(ver)) and effectiveness (G(eff)). The results of gelation tests have shown that simple synthetic optimizations of a "lead gelator molecule" by variation of m and n, end-group polarity (carboxylic acid versus sodium carboxylate), and stereochemistry (racemate versus optically pure form) allowed the identification of gelators with tremendously improved versatility (G(ver)) and effectiveness (G(eff)). Dramatic differences in G(eff) values of up to 70 times could be observed between pure racemate/enantiomer pairs of some gelators, which were manifested even in the gelation of very similar solvents such as isomeric xylenes. The combined results of spectroscopic ((1)H NMR, FTIR), electron microscopy (TEM), and X-ray diffraction studies suggest similar organization of the positionally isomeric gelators at the molecular level, comprising parallel beta-sheet hydrogen-bonded primary assemblies that form inversed bilayers at a higher organizational level. Differential scanning calorimetry (DSC) studies of selected enantiomer/racemate gelator pairs and their o- and p-xylene gels revealed the simultaneous presence of different polymorphs in the racemate gels. The increased gelation effectiveness of the racemate compared to that of the single enantiomer is most likely a consequence of its spontaneous resolution into enantiomeric

  7. Binuclear Copper(I Borohydride Complex Containing Bridging Bis(diphenylphosphino Methane Ligands: Polymorphic Structures of [(µ2-dppm2Cu2(η2-BH42] Dichloromethane Solvate

    Directory of Open Access Journals (Sweden)

    Natalia V. Belkova

    2017-10-01

    Full Text Available Bis(diphenylphosphinomethane copper(I tetrahydroborate was synthesized by ligands exchange in bis(triphenylphosphine copper(I tetrahydroborate, and characterized by XRD, FTIR, NMR spectroscopy. According to XRD the title compound has dimeric structure, [(μ2-dppm2Cu2(η2-BH42], and crystallizes as CH2Cl2 solvate in two polymorphic forms (orthorhombic, 1, and monoclinic, 2 The details of molecular geometry and the crystal-packing pattern in polymorphs were studied. The rare Twisted Boat-Boat conformation of the core Cu2P4C2 cycle in 1 is found being more stable than Boat-Boat conformation in 2.

  8. Solvation of lithium ion in dimethoxyethane and propylene carbonate

    Science.gov (United States)

    Chaban, Vitaly

    2015-07-01

    Solvation of the lithium ion (Li+) in dimethoxyethane (DME) and propylene carbonate (PC) is of scientific significance and urgency in the context of lithium-ion batteries. I report PM7-MD simulations on the composition of Li+ solvation shells (SH) in a few DME/PC mixtures. The equimolar mixture features preferential solvation by PC, in agreement with classical MD studies. However, one DME molecule is always present in the first SH, supplementing the cage formed by five PC molecules. As PC molecules get removed, DME gradually substitutes vacant places. In the PC-poor mixtures, an entire SH is populated by five DME molecules.

  9. Core@shell@shell structured carbon-based magnetic ternary nanohybrids: Synthesis and their enhanced microwave absorption properties

    Science.gov (United States)

    Yang, Erqi; Qi, Xiaosi; Xie, Ren; Bai, Zhongchen; Jiang, Yang; Qin, Shuijie; Zhong, Wei; Du, Youwei

    2018-05-01

    High encapsulation efficiency of core@shell@shell structured carbon-based magnetic ternary nanohybrids have been synthesized in high yield by chemical vapor deposition of acetylene directly over octahedral-shaped Fe2O3 nanoparticles. By controlling the pyrolysis temperature, Fe3O4@Fe3C@carbon nanotubes (CNTs) and Fe@Fe3C@CNTs ternary nanohybrids could be selectively produced. The optimal RL values for the as-prepared ternary nanohybrids could reach up to ca. -46.7, -52.7 and -29.5 dB, respectively. The excellent microwave absorption properties of the obtaiend ternary nanohybrids were proved to ascribe to the quarter-wavelength matching model. Moreover, the as-prepared Fe@Fe3C@CNTs ternary nanohybrids displayed remarkably enhanced EM wave absorption capabilities compared to Fe3O4@Fe3C@CNTs due to their excellent dielectric loss abilities, good complementarities between the dielectric loss and the magnetic loss, and high attenuation constant. Generally, this strategy can be extended to explore other categories of core@shell or core@shell@shell structured carbon-based nanohybrids, which is very beneficial to accelerate the advancements of high performance MAMs.

  10. Determination of Core-Shell Structures in Pd-Hg Nanoparticles by STEM-EDX

    DEFF Research Database (Denmark)

    Deiana, Davide; Verdaguer Casadevall, Arnau; Malacrida, Paolo

    2015-01-01

    The structural and elemental configuration of a high-performing Pd-Hg electrocatalyst for oxygen reduction to hydrogen peroxide has been studied by means of high-resolution scanning transmission electron microscopy. Pd-Hg nanoparticles are shown to have a crystalline core-shell structure, with a Pd...... core and a Pd-Hg ordered alloy shell. The ordered shell is responsible for the high oxygen reduction selectivity to H2O2....

  11. The influence of MOVPE growth conditions on the shell of core-shell GaN microrod structures

    Science.gov (United States)

    Schimpke, Tilman; Avramescu, Adrian; Koller, Andreas; Fernando-Saavedra, Amalia; Hartmann, Jana; Ledig, Johannes; Waag, Andreas; Strassburg, Martin; Lugauer, Hans-Jürgen

    2017-05-01

    A core-shell geometry is employed for most next-generation, three-dimensional opto-electric devices based on III-V semiconductors and grown by metal organic vapor phase epitaxy (MOVPE). Controlling the shape of the shell layers is fundamental for device optimization, however no detailed analysis of the influence of growth conditions has been published to date. We study homogeneous arrays of gallium nitride core-shell microrods with height and diameter in the micrometer range and grown in a two-step selective area MOVPE process. Changes in shell shape and homogeneity effected by deliberately altered shell growth conditions were accurately assessed by digital analysis of high-resolution scanning electron microscope images. Most notably, two temperature regimes could be established, which show a significantly different behavior with regard to material distribution. Above 900 °C of wafer carrier temperature, the shell thickness along the growth axis of the rods was very homogeneous, however variations between vicinal rods increase. In contrast, below 830 °C the shell thickness is higher close to the microrod tip than at the base of the rods, while the lateral homogeneity between neighboring microrods is very uniform. This temperature effect could be either amplified or attenuated by changing the remaining growth parameters such as reactor pressure, structure distance, gallium precursor, carrier gas composition and dopant materials. Possible reasons for these findings are discussed with respect to GaN decomposition as well as the surface and gas phase diffusion of growth species, leading to an improved control of the functional layers in next-generation 3D V-III devices.

  12. Theory of elastic thin shells solid and structural mechanics

    CERN Document Server

    Gol'Denveizer, A L; Dryden, H L

    1961-01-01

    Theory of Elastic Thin Shells discusses the mathematical foundations of shell theory and the approximate methods of solution. The present volume was originally published in Russian in 1953, and remains the only text which formulates as completely as possible the different sets of basic equations and various approximate methods of shell analysis emphasizing asymptotic integration. The book is organized into five parts. Part I presents the general formulation and equations of the theory of shells, which are based on the well-known hypothesis of the preservation of the normal element. Part II is

  13. 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.

  14. 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.

  15. Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.

    Science.gov (United States)

    Haider, Kamran; Cruz, Anthony; Ramsey, Steven; Gilson, Michael K; Kurtzman, Tom

    2018-01-09

    We have developed SSTMap, a software package for mapping structural and thermodynamic water properties in molecular dynamics trajectories. The package introduces automated analysis and mapping of local measures of frustration and enhancement of water structure. The thermodynamic calculations are based on Inhomogeneous Fluid Solvation Theory (IST), which is implemented using both site-based and grid-based approaches. The package also extends the applicability of solvation analysis calculations to multiple molecular dynamics (MD) simulation programs by using existing cross-platform tools for parsing MD parameter and trajectory files. SSTMap is implemented in Python and contains both command-line tools and a Python module to facilitate flexibility in setting up calculations and for automated generation of large data sets involving analysis of multiple solutes. Output is generated in formats compatible with popular Python data science packages. This tool will be used by the molecular modeling community for computational analysis of water in problems of biophysical interest such as ligand binding and protein function.

  16. Revealing the Solvation Structure and Dynamics of Carbonate Electrolytes in Lithium-Ion Batteries by Two-Dimensional Infrared Spectrum Modeling.

    Science.gov (United States)

    Liang, Chungwen; Kwak, Kyungwon; Cho, Minhaeng

    2017-12-07

    Carbonate electrolytes in lithium-ion batteries play a crucial role in conducting lithium ions between two electrodes. Mixed solvent electrolytes consisting of linear and cyclic carbonates are commonly used in commercial lithium-ion batteries. To understand how the linear and cyclic carbonates introduce different solvation structures and dynamics, we performed molecular dynamics simulations of two representative electrolyte systems containing either linear or cyclic carbonate solvents. We then modeled their two-dimensional infrared (2DIR) spectra of the carbonyl stretching mode of these carbonate molecules. We found that the chemical exchange process involving formation and dissociation of lithium-ion/carbonate complexes is responsible for the growth of 2DIR cross peaks with increasing waiting time. In addition, we also found that cyclic carbonates introduce faster dynamics of dissociation and formation of lithium-ion/carbonate complexes than linear carbonates. These findings provide new insights into understanding the lithium-ion mobility and its interplay with solvation structure and ultrafast dynamics in carbonate electrolytes used in lithium-ion batteries.

  17. Reduction of the radiating sound of a submerged finite cylindrical shell structure by active vibration control.

    Science.gov (United States)

    Kim, Heung Soo; Sohn, Jung Woo; Jeon, Juncheol; Choi, Seung-Bok

    2013-02-06

    In this work, active vibration control of an underwater cylindrical shell structure was investigated, to suppress structural vibration and structure-borne noise in water. Finite element modeling of the submerged cylindrical shell structure was developed, and experimentally evaluated. Modal reduction was conducted to obtain the reduced system equation for the active feedback control algorithm. Three Macro Fiber Composites (MFCs) were used as actuators and sensors. One MFC was used as an exciter. The optimum control algorithm was designed based on the reduced system equations. The active control performance was then evaluated using the lab scale underwater cylindrical shell structure. Structural vibration and structure-borne noise of the underwater cylindrical shell structure were reduced significantly by activating the optimal controller associated with the MFC actuators. The results provide that active vibration control of the underwater structure is a useful means to reduce structure-borne noise in water.

  18. Reduction of the Radiating Sound of a Submerged Finite Cylindrical Shell Structure by Active Vibration Control

    Directory of Open Access Journals (Sweden)

    Seung-Bok Choi

    2013-02-01

    Full Text Available In this work, active vibration control of an underwater cylindrical shell structure was investigated, to suppress structural vibration and structure-borne noise in water. Finite element modeling of the submerged cylindrical shell structure was developed, and experimentally evaluated. Modal reduction was conducted to obtain the reduced system equation for the active feedback control algorithm. Three Macro Fiber Composites (MFCs were used as actuators and sensors. One MFC was used as an exciter. The optimum control algorithm was designed based on the reduced system equations. The active control performance was then evaluated using the lab scale underwater cylindrical shell structure. Structural vibration and structure-borne noise of the underwater cylindrical shell structure were reduced significantly by activating the optimal controller associated with the MFC actuators. The results provide that active vibration control of the underwater structure is a useful means to reduce structure-borne noise in water.

  19. Layered structure in core–shell silicon nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Van Tuan, Pham [Advanced Institute for Science and Technology (AIST) and International Training Institute for Materials Science Hanoi University of Science and Technology, 01 Dai Co Viet Street,Hanoi 10000,Vietnam (Viet Nam); Anh Tuan, Chu; Thanh Thuy, Tran; Binh Nam, Vu [Institute of Materials Science (IMS), Vietnamese Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Street, Hanoi 10000 (Viet Nam); Toan Thang, Pham [Advanced Institute for Science and Technology (AIST) and International Training Institute for Materials Science Hanoi University of Science and Technology, 01 Dai Co Viet Street,Hanoi 10000,Vietnam (Viet Nam); Hong Duong, Pham, E-mail: duongphamhong@yahoo.com [Institute of Materials Science (IMS), Vietnamese Academy of Science and Technology (VAST), 18 Hoang Quoc Viet Street, Hanoi 10000 (Viet Nam); Thanh Huy, Pham, E-mail: huy.phamthanh@hust.edu.vn [Advanced Institute for Science and Technology (AIST) and International Training Institute for Materials Science Hanoi University of Science and Technology, 01 Dai Co Viet Street,Hanoi 10000,Vietnam (Viet Nam)

    2014-10-15

    Silicon nanowires (NWs) with core–shell structures were prepared using the Vapor–Liquid–Solid (VLS) method. The wires have lengths of several hundreds of nanometers and diameters in the range of 30–50 nm. Generally, these wires are too large to exhibit the quantum confinement effect of excitons in Si nanocrystals. However, the photoluminescence (PL) and Raman spectra are similar to those of nanocrystalline silicon embedded in a SiO{sub 2} matrix, in which the recombination of quantum-confined excitons plays an important role. This effect occurs only when the average size of the silicon nanocrystals is smaller than 5 nm. To understand this discrepancy, TEM images of nanowires were obtained and analyzed. The results revealed that the cores of wires have a layered Si/SiO{sub 2} structure, in which the thickness of each layer is much smaller than its diameter. The temperature dependence of the PL intensity was recorded from 11 to 300 K; the result is in good agreement with a model that takes into account the energy splitting between the excitonic singlet and triplet levels. - Highlights: • The cores of the Si NWs have a layered Si/SiO{sub 2} structure. • The Si NWs were formed due to the phase separation of Si and SiO{sub 2} and the partial oxidization by residual oxygen. • Two processes, the reaction of Si and oxygen atoms and the combination between Si atoms, occur simultaneously. • The formation of the layered structures is associated with the self-limiting oxidation phenomenon in Si nanostructures.

  20. A non-solvated form of [(Z-O-methyl-N-(2-methylphenylthiocarbamato-κS](triphenylphosphane-κPgold(I: crystal structure and Hirshfeld surface analysis

    Directory of Open Access Journals (Sweden)

    Chien Ing Yeo

    2016-10-01

    Full Text Available The title compound, [Au(C9H10NOS(C18H15P], features a near linear P—Au—S arrangement defined by phosphane P and thiolate S atoms with the minor distortion from the ideal [P—Au—S is 177.61 (2°] being traced in part to the close intramolecular approach of an O atom [Au...O = 3.040 (2 Å]. The packing features supramolecular layers lying parallel to (011 sustained by a combination of C—H...π and π–π [inter-centroid distance = 3.8033 (17 Å] interactions. The molecular structure and packing are compared with those determined for a previously reported hemi-methanol solvate [Kuan et al. (2008. CrystEngComm, 10, 548–564]. Relatively minor differences are noted in the conformations of the rings in the Au-containing molecules. A Hirshfeld surface analysis confirms the similarity in the packing with the most notable differences relating to the formation of C—H...S contacts between the constituents of the solvate.

  1. Gross shell structure at high spin in heavy nuclei

    International Nuclear Information System (INIS)

    Deleplanque, Marie-Agnes; Frauendorf, Stefan; Pashkevich, Vitaly V.; Chu, S.Y.; Unzhakova, Anja

    2003-01-01

    Experimental nuclear moments of inertia at high spins along the yrast line have been determined systematically and found to differ from the rigid-body values. The difference is attributed to shell effect and these have been calculated microscopically. The data and quantal calculations are interpreted by means of the semiclassical Periodic Orbit Theory. From this new perspective, features in the moments of inertia as a function of neutron number and spin, as well as their relation to the shell energies can be understood. Gross shell effects persist up to the highest angular momenta observed

  2. The shell model. Towards a unified description of nuclear structure

    Energy Technology Data Exchange (ETDEWEB)

    Poves, Alfredo [Departamento de Fisica Teorica, Universidad Autonoma Cantoblanco, 28049 - Madrid (Spain); Collaboration: La Direction des Sciences de la Matiere du CEA (FR); Le Fonds National de la Recherche Scientifique de Belgique (BE)

    1998-12-31

    In this series of lectures we present the foundations of the spherical shell model that we treat as an approximation to the exact solution of the full secular problem. We introduce the notions of valence space, effective interaction and effective operator. We analyse the structure of the realistic effective interactions, identifying their monopole part with the spherical mean field. The multipole Hamiltonian is shown to have a universal (simple) form that includes pairing (isovector and isoscalar), quadrupole, octupole, deca-pole, and ({sigma}{center_dot}{tau})({sigma}{center_dot}{tau}). We describe the methods of resolution of the secular problem, in particular the Lanczos method. The model is applied to the description of nuclear deformation and its relationship with the deformed mean field theories is studied. We propose a new symmetry, `quasi`-SU3, to understand deformation in the spherical basis. Finally, we discuss the domain of nuclei very far from the valley of {beta} stability, addressing the vanishing of some magic closures that can be explained in terms of intruder states. (author) 53 refs., 20 figs., 3 tabs.

  3. The shell model. Towards a unified description of nuclear structure

    International Nuclear Information System (INIS)

    Poves, Alfredo

    1998-01-01

    In this series of lectures we present the foundations of the spherical shell model that we treat as an approximation to the exact solution of the full secular problem. We introduce the notions of valence space, effective interaction and effective operator. We analyse the structure of the realistic effective interactions, identifying their monopole part with the spherical mean field. The multipole Hamiltonian is shown to have a universal (simple) form that includes pairing (isovector and isoscalar), quadrupole, octupole, deca-pole, and (σ·τ)(σ·τ). We describe the methods of resolution of the secular problem, in particular the Lanczos method. The model is applied to the description of nuclear deformation and its relationship with the deformed mean field theories is studied. We propose a new symmetry, 'quasi'-SU3, to understand deformation in the spherical basis. Finally, we discuss the domain of nuclei very far from the valley of β stability, addressing the vanishing of some magic closures that can be explained in terms of intruder states. (author)

  4. Shell-like structures advanced theories and applications

    CERN Document Server

    Eremeyev, Victor

    2017-01-01

    The book presents mathematical and mechanical aspects of the theory of plates and shells, applications in civil, aero-space and mechanical engineering, as well in other areas. The focus relates to the following problems: • comprehensive review of the most popular theories of plates and shells, • relations between three-dimensional theories and two-dimensional ones, • presentation of recently developed new refined plates and shells theories (for example, the micropolar theory or gradient-type theories), • modeling of coupled effects in shells and plates related to electromagnetic and temperature fields, phase transitions, diffusion, etc., • applications in modeling of non-classical objects like, for example, nanostructures, • presentation of actual numerical tools based on the finite element approach.

  5. 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)

  6. 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 $\\...

  7. Design, fabrication and test of a lightweight shell structure, phase 3

    Science.gov (United States)

    1977-01-01

    Progress is reported in the construction of lightweight orthogrid shells. Graphite/epoxy panels are being used in the fabrication. The shell structure is diagramed in detail. Panel laminates, and panel stiffener flanges are described while illustrations delineate panel assembly procedures.

  8. Growth of InAs/InP core-shell nanowires with various pure crystal structures.

    Science.gov (United States)

    Gorji Ghalamestani, Sepideh; Heurlin, Magnus; Wernersson, Lars-Erik; Lehmann, Sebastian; Dick, Kimberly A

    2012-07-20

    We have studied the epitaxial growth of an InP shell on various pure InAs core nanowire crystal structures by metal-organic vapor phase epitaxy. The InP shell is grown on wurtzite (WZ), zinc-blende (ZB), and {111}- and {110}-type faceted ZB twin-plane superlattice (TSL) structures by tuning the InP shell growth parameters and controlling the shell thickness. The growth results, particularly on the WZ nanowires, show that homogeneous InP shell growth is promoted at relatively high temperatures (∼500 °C), but that the InAs nanowires decompose under the applied conditions. In order to protect the InAs core nanowires from decomposition, a short protective InP segment is first grown axially at lower temperatures (420-460 °C), before commencing the radial growth at a higher temperature. Further studies revealed that the InP radial growth rate is significantly higher on the ZB and TSL nanowires compared to WZ counterparts, and shows a strong anisotropy in polar directions. As a result, thin shells were obtained during low temperature InP growth on ZB structures, while a higher temperature was used to obtain uniform thick shells. In addition, a schematic growth model is suggested to explain the basic processes occurring during the shell growth on the TSL crystal structures.

  9. Growth of InAs/InP core–shell nanowires with various pure crystal structures

    International Nuclear Information System (INIS)

    Gorji Ghalamestani, Sepideh; Heurlin, Magnus; Lehmann, Sebastian; Dick, Kimberly A; Wernersson, Lars-Erik

    2012-01-01

    We have studied the epitaxial growth of an InP shell on various pure InAs core nanowire crystal structures by metal–organic vapor phase epitaxy. The InP shell is grown on wurtzite (WZ), zinc-blende (ZB), and {111}- and {110}-type faceted ZB twin-plane superlattice (TSL) structures by tuning the InP shell growth parameters and controlling the shell thickness. The growth results, particularly on the WZ nanowires, show that homogeneous InP shell growth is promoted at relatively high temperatures (∼500 °C), but that the InAs nanowires decompose under the applied conditions. In order to protect the InAs core nanowires from decomposition, a short protective InP segment is first grown axially at lower temperatures (420–460 °C), before commencing the radial growth at a higher temperature. Further studies revealed that the InP radial growth rate is significantly higher on the ZB and TSL nanowires compared to WZ counterparts, and shows a strong anisotropy in polar directions. As a result, thin shells were obtained during low temperature InP growth on ZB structures, while a higher temperature was used to obtain uniform thick shells. In addition, a schematic growth model is suggested to explain the basic processes occurring during the shell growth on the TSL crystal structures. (paper)

  10. CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

    Directory of Open Access Journals (Sweden)

    Campbell F. Mackenzie

    2017-09-01

    Full Text Available The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol−1 for pairwise energies that span a range of 3.75 MJ mol−1. The new sets of scale factors determined by fitting to counterpoise-corrected DFT calculations result in minimal changes from previous energy values. Coupled with the use of separate polarizabilities for interactions involving monatomic ions, these model energies can now be applied with confidence to a vast number of molecular crystals. Energy frameworks have been enhanced to represent the destabilizing interactions that are important for molecules with large dipole moments and organic salts. Applications to a variety of molecular crystals are presented in detail to highlight the utility and promise of these tools.

  11. Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)(-) bonded system.

    Science.gov (United States)

    Pylaeva, Svetlana; Allolio, Christoph; Koeppe, Benjamin; Denisov, Gleb S; Limbach, Hans-Heinrich; Sebastiani, Daniel; Tolstoy, Peter M

    2015-02-14

    We present a joint experimental and quantum chemical study on the influence of solvent dynamics on the protonation equilibrium in a strongly hydrogen bonded phenol-acetate complex in CD2Cl2. Particular attention is given to the correlation of the proton position distribution with the internal conformation of the complex itself and with fluctuations of the aprotic solvent. Specifically, we have focused on a complex formed by 4-nitrophenol and tetraalkylammonium-acetate in CD2Cl2. Experimentally we have used combined low-temperature (1)H and (13)C NMR and UV-vis spectroscopy and showed that a very strong OHO hydrogen bond is formed with proton tautomerism (PhOH···(-)OAc and PhO(-)···HOAc forms, both strongly hydrogen bonded). Computationally, we have employed ab initio molecular dynamics (70 and 71 solvent molecules, with and without the presence of a counter-cation, respectively). We demonstrate that the relative motion of the counter-cation and the "free" carbonyl group of the acid plays the major role in the OHO bond geometry and causes proton "jumps", i.e. interconversion of PhOH···(-)OAc and PhO(-)···HOAc tautomers. Weak H-bonds between CH(CD) groups of the solvent and the oxygen atom of carbonyl stabilize the PhOH···(-)OAc type of structures. Breaking of CH···O bonds shifts the equilibrium towards PhO(-)···HOAc form.

  12. A simple model for solvation in mixed solvents. Applications to the stabilization and destabilization of macromolecular structures.

    Science.gov (United States)

    Schellman, J A

    1990-08-31

    The properties of a simple model for solvation in mixed solvents are explored in this paper. The model is based on the supposition that solvent replacement is a simple one-for-one substitution reaction at macromolecular sites which are independent of one another. This leads to a new form for the binding polynomial in which all terms are associated with ligand interchange rather than ligand addition. The principal solvent acts as one of the ligands. Thermodynamic analysis then shows that thermodynamic binding (i.e., selective interaction) depends on the properties of K'-1, whereas stoichiometric binding (site occupation) depends on K'. K' is a 'practical' interchange equilibrium constant given by (f3/f1)K, where K is the true equilibrium constant for the interchange of components 3 and 1 on the site and f3 and f4 denote their respective activity coefficients on the mole fraction scale. Values of K' less than unity lead to negative selective interaction. It is selective interaction and not occupation number which determines the thermodynamic effects of solvation. When K' greater than 100 on the mole fraction scale or K' greater than 2 on the molality scale (in water), the differences between stoichiometric binding and selective interaction become less than 1%. The theory of this paper is therefore necessary only for very weak binding constants. When K'-1 is small, large concentrations of the added solvent component are required to produce a thermodynamic effect. Under these circumstances the isotherms for the selective interaction and for the excess (or transfer) free energy are strongly dependent on the behavior of the activity coefficients of both solvent components. Two classes of behavior are described depending on whether the components display positive or negative deviations from Raoult's law. Examples which are discussed are aqueous solutions of urea and guanidinium chloride for positive deviations and of sucrose and glucose for negative deviations

  13. Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D

    International Nuclear Information System (INIS)

    Streek, Jacco van de

    2015-01-01

    The relatively complex structure of a triclinic disolvate was solved from low-resolution laboratory powder diffraction data through the intermediate use of dummy atoms and the combination with quantum-mechanical calculations. With only a 2.6 Å resolution laboratory powder diffraction pattern of the θ phase of Pigment Yellow 181 (P.Y. 181) available, crystal-structure solution and Rietveld refinement proved challenging; especially when the crystal structure was shown to be a triclinic dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate. The crystal structure, which in principle has 28 possible degrees of freedom, was determined in three stages by a combination of simulated annealing, partial Rietveld refinement with dummy atoms replacing the solvent molecules and further simulated annealing. The θ phase not being of commercial interest, additional experiments were not economically feasible and additional dispersion-corrected density functional theory (DFT-D) calculations were employed to confirm the correctness of the crystal structure. After the correctness of the structure had been ascertained, the bond lengths and valence angles from the DFT-D minimized crystal structure were fed back into the Rietveld refinement as geometrical restraints (‘polymorph-dependent restraints’) to further improve the details of the crystal structure; the positions of the H atoms were also taken from the DFT-D calculations. The final crystal structure is a layered structure with an elaborate network of hydrogen bonds

  14. Analysis of thin composite structures using an efficient hex-shell finite element

    Energy Technology Data Exchange (ETDEWEB)

    Shiri, Seddik [Universite Bordeaux, Pessac (France); Naceur, Hakim [Universite de valenciennes, Valenciennes (France)

    2013-12-15

    In this paper a general methodology for the modeling of material composite multilayered shell structures is proposed using a Hex-shell finite element modeling. The first part of the paper is devoted to the general FE formulation of the present composite 8-node Hex-shell element called SCH8, based only on displacement degrees of freedom. A particular attention is given to alleviate shear, trapezoidal and thickness locking, without resorting to the classical plane-stress assumption. The anisotropic material behavior of layered shells is modeled using a fully three dimensional elastic orthotropic material law in each layer, including the thickness stress component. Applications to laminate thick shell structures are studied to validate the methodology, and good results have been obtained in comparison with ABAQUS commercial code.

  15. Solvation in supercritical water

    International Nuclear Information System (INIS)

    Cochran, H.D.; Cummings, P.T.; Karaborni, S.

    1991-01-01

    The aim of this work is to determine the solvation structure in supercritical water composed with that in ambient water and in simple supercritical solvents. Molecular dynamics studies have been undertaken of systems that model ionic sodium and chloride, atomic argon, and molecular methanol in supercritical aqueous solutions using the simple point charge model of Berendsen for water. Because of the strong interactions between water and ions, ionic solutes are strongly attractive in supercritical water, forming large clusters of water molecules around each ion. Methanol is found to be a weakly-attractive solute in supercritical water. The cluster of excess water molecules surrounding a dissolved ion or polar molecule in supercritical aqueous solutions is comparable to the solvent clusters surrounding attractive solutes in simple supercritical fluids. Likewise, the deficit of water molecules surrounding a dissolved argon atom in supercritical aqueous solutions is comparable to that surrounding repulsive solutes in simple supercritical fluids. The number of hydrogen bonds per water molecule in supercritical water was found to be about one third the number in ambient water. The number of hydrogen bonds per water molecule surrounding a central particle in supercritical water was only mildly affected by the identify of the central particle--atom, molecule, or ion. These results should be helpful in developing a qualitative understanding of important processes that occur in supercritical water. 29 refs., 6 figs

  16. 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

  17. Structure function of off-mass-shell pions and the calculation of the Sullivan process

    International Nuclear Information System (INIS)

    Shakin, C.M.; Sun, W.

    1994-01-01

    We construct a model for the pion (valence) structure function that fits the experimental data obtained in the study of the Drell-Yan process. The model may also be used to calculate the structure function of off-mass-shell pions. We apply our model in the study of deep-inelastic scattering from off-mass-shell pions found in the nucleon and are thus able to resolve a problem encountered in the standard analysis of such processes. The usual analysis is made using the structure function of on-mass-shell pions and requires the use of a soft πNN form factor that is inconsistent with standard nuclear physics phenomenology. The use of our off-mass-shell structure functions allows for a fit to the data for nonperturbative aspects of the nucleon ''sea'' with a pion-nucleon form factor of the standard form

  18. Structure of exotic nuclei by large-scale shell model calculations

    International Nuclear Information System (INIS)

    Utsuno, Yutaka; Otsuka, Takaharu; Mizusaki, Takahiro; Honma, Michio

    2006-01-01

    An extensive large-scale shell-model study is conducted for unstable nuclei around N = 20 and N = 28, aiming to investigate how the shell structure evolves from stable to unstable nuclei and affects the nuclear structure. The structure around N = 20 including the disappearance of the magic number is reproduced systematically, exemplified in the systematics of the electromagnetic moments in the Na isotope chain. As a key ingredient dominating the structure/shell evolution in the exotic nuclei from a general viewpoint, we pay attention to the tensor force. Including a proper strength of the tensor force in the effective interaction, we successfully reproduce the proton shell evolution ranging from N = 20 to 28 without any arbitrary modifications in the interaction and predict the ground state of 42Si to contain a large deformed component

  19. Biomolecular electrostatics and solvation: a computational perspective.

    Science.gov (United States)

    Ren, Pengyu; Chun, Jaehun; Thomas, Dennis G; Schnieders, Michael J; Marucho, Marcelo; Zhang, Jiajing; Baker, Nathan A

    2012-11-01

    An understanding of molecular interactions is essential for insight into biological systems at the molecular scale. Among the various components of molecular interactions, electrostatics are of special importance because of their long-range nature and their influence on polar or charged molecules, including water, aqueous ions, proteins, nucleic acids, carbohydrates, and membrane lipids. In particular, robust models of electrostatic interactions are essential for understanding the solvation properties of biomolecules and the effects of solvation upon biomolecular folding, binding, enzyme catalysis, and dynamics. Electrostatics, therefore, are of central importance to understanding biomolecular structure and modeling interactions within and among biological molecules. This review discusses the solvation of biomolecules with a computational biophysics view toward describing the phenomenon. While our main focus lies on the computational aspect of the models, we provide an overview of the basic elements of biomolecular solvation (e.g. solvent structure, polarization, ion binding, and non-polar behavior) in order to provide a background to understand the different types of solvation models.

  20. Core-Shell Structured Electro- and Magneto-Responsive Materials: Fabrication and Characteristics

    Directory of Open Access Journals (Sweden)

    Hyoung Jin Choi

    2014-11-01

    Full Text Available Core-shell structured electrorheological (ER and magnetorheological (MR particles have attracted increasing interest owing to their outstanding field-responsive properties, including morphology, chemical and dispersion stability, and rheological characteristics of shear stress and yield stress. This study covers recent progress in the preparation of core-shell structured materials as well as their critical characteristics and advantages. Broad emphasises from the synthetic strategy of various core-shell particles to their feature behaviours in the magnetic and electric fields have been elaborated.

  1. Relaxation dynamics following transition of solvated electrons

    International Nuclear Information System (INIS)

    Barnett, R.B.; Landman, U.; Nitzan, A.

    1989-01-01

    Relaxation dynamics following an electronic transition of an excess solvated electron in clusters and in bulk water is studied using an adiabatic simulation method. In this method the solvent evolves classically and the electron is constrained to a specified state. The coupling between the solvent and the excess electron is evaluated via the quantum expectation value of the electron--water molecule interaction potential. The relaxation following excitation (or deexcitation) is characterized by two time scales: (i) a very fast (/similar to/20--30 fs) one associated with molecular rotations in the first solvation shell about the electron, and (ii) a slower stage (/similar to/200 fs), which is of the order of the longitudinal dielectric relaxation time. The fast relaxation stage exhibits an isotope effect. The spectroscopical consequences of the relaxation dynamics are discussed

  2. ECO-TECHNIQUE OF SEWER RENOVATION USING COMPOSITE SHELLS: STRUCTURAL ANALYSIS

    Directory of Open Access Journals (Sweden)

    B. Attaf

    2015-07-01

    Full Text Available An eco-technical renovation of the sewage system is developed in this paper; this technique involves incorporating into the existing sewer a series of jointed prefabricated sandwich or composite shells. The purpose of his study is to determine the structural shell deflection, the high displacement areas and to validate the non-failure criterion for each ply constituting the inner and outer laminate facings. The numerical results were obtained at low cost by using the finite element method. Studies have focused on structural analysis of a typical shell unit with an ovoid form (egg-shaped section when it is subjected, during annular space filling operation, to pressure forces generated by wet concrete. To ensure the safety of the composite shell structure, Tsai-Hill criterion function is applied and results are presented for the most stressed plies

  3. Core/shell structured ZnO/SiO2 nanoparticles: Preparation, characterization and photocatalytic property

    International Nuclear Information System (INIS)

    Zhai Jing; Tao Xia; Pu Yuan; Zeng Xiaofei; Chen Jianfeng

    2010-01-01

    ZnO nanoparticles were prepared by a simple chemical synthesis route. Subsequently, SiO 2 layers were successfully coated onto the surface of ZnO nanoparticles to modify the photocatalytic activity in acidic or alkaline solutions. The obtained particles were characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), transmission electron microscopy (TEM), energy dispersive spectrometry (EDS) and zeta potential. It was found that ultrafine core/shell structured ZnO/SiO 2 nanoparticles were successfully obtained. The photocatalytic performance of ZnO/SiO 2 core/shell structured nanoparticles in Rhodamine B aqueous solution at varied pH value were also investigated. Compared with uncoated ZnO nanoparticles, core/shell structured ZnO/SiO 2 nanoparticles with thinner SiO 2 shell possess improved stability and relatively better photocatalytic activity in acidic or alkaline solutions, which would broaden its potential application in pollutant treatment.

  4. Elastic stability of cylindrical shells with soft elastic cores: Biomimicking natural tubular structures

    Science.gov (United States)

    Karam, Gebran Nizar

    1994-01-01

    Thin walled cylindrical shell structures are widespread in nature: examples include plant stems, porcupine quills, and hedgehog spines. All have an outer shell of almost fully dense material supported by a low density, cellular core. In nature, all are loaded in combination of axial compression and bending: failure is typically by buckling. Natural structures are often optimized. Here we have analyzed the elastic buckling of a thin cylindrical shell supported by an elastic core to show that this structural configuration achieves significant weight saving over a hollow cylinder. The results of the analysis are compared with data from an extensive experimental program on uniaxial compression and four point bending tests on silicone rubber shells with and without compliant foam cores. The analysis describes the results of the mechanical tests well. Characterization of the microstructures of several natural tubular structures with foamlike cores (plant stems, quills, and spines) revealed them to be close to the optimal configurations predicted by the analytical model. Biomimicking of natural cylindrical shell structures and evolutionary design processes may offer the potential to increase the mechanical efficiency of engineering cylindrical shells.

  5. Broadband absorption and enhanced photothermal conversion property of octopod-like Ag@Ag2S core@shell structures with gradually varying shell thickness.

    Science.gov (United States)

    Jiang, Qian; Zeng, Wenxia; Zhang, Canying; Meng, Zhaoguo; Wu, Jiawei; Zhu, Qunzhi; Wu, Daxiong; Zhu, Haitao

    2017-12-19

    Photothermal conversion materials have promising applications in many fields and therefore they have attracted tremendous attention. However, the multi-functionalization of a single nanostructure to meet the requirements of multiple photothermal applications is still a challenge. The difficulty is that most nanostructures have specific absoprtion band and are not flexible to different demands. In the current work, we reported the synthesis and multi-band photothermal conversion of Ag@Ag 2 S core@shell structures with gradually varying shell thickness. We synthesized the core@shell structures through the sulfidation of Ag nanocubes by taking the advantage of their spatially different reactivity. The resulting core@shell structures show an octopod-like mopgorlogy with a Ag 2 S bulge sitting at each corner of the Ag nanocubes. The thickness of the Ag 2 S shell gradually increases from the central surface towards the corners of the structure. The synthesized core@shell structures show a broad band absorption spectrum from 300 to 1100 nm. Enhanced photothermal conversion effect is observed under the illuminations of 635, 808, and 1064 nm lasers. The results indicate that the octopod-like Ag@Ag 2 S core@shell structures have characteristics of multi-band photothermal conversion. The current work might provide a guidance for the design and synthesis of multifunctional photothermal conversion materials.

  6. Structure, solvation, and dynamics of Mg{sup 2+}, Ca{sup 2+}, Sr{sup 2+}, and Ba{sup 2+} complexes with 3-hydroxyflavone and perchlorate anion in acetonitrile medium: A molecular dynamics simulation study

    Energy Technology Data Exchange (ETDEWEB)

    Agieienko, Vira N.; Kolesnik, Yaroslav V.; Kalugin, Oleg N., E-mail: onkalugin@gmail.com [Department of Inorganic Chemistry, V. N. Karazin Kharkiv National University, Kharkiv 61022 (Ukraine)

    2014-05-21

    Molecular dynamics simulations of complexes of Mg{sup 2+}, Ca{sup 2+}, Sr{sup 2+}, and Ba{sup 2+} with 3-hydroxyflavone (flavonol, 3HF) and ClO {sub 4}{sup −} in acetonitrile were performed. The united atoms force field model was proposed for the 3HF molecule using the results of DFT quantum chemical calculations. 3HF was interpreted as a rigid molecule with two internal degrees of freedom, i.e., rotation of the phenyl ring and of the OH group with respect to the chromone moiety. The interatomic radial distribution functions showed that interaction of the cations with flavonol occurs via the carbonyl group of 3HF and it is accompanied with substitution of one of the acetonitrile molecules in the cations’ first solvation shells. Formation of the cation–3HF complexes does not have significant impact on the rotation of the phenyl ring with respect to the chromone moiety. However, the orientation of the flavonol's OH-group is more sensitive to the interaction with doubly charged cations. When complex with Mg{sup 2+} is formed, the OH-group turns out of the plane of the chromone moiety that leads to rupture of intramolecular H-bond in the ligand molecule. Complexation of Ca{sup 2+}, Sr{sup 2+}, and BaClO {sub 4}{sup +} with 3HF produces two structures with different OH-positions, as in the free flavonol with the intramolecular H-bond and as in the complex with Mg{sup 2+} with disrupted H-bonding. It was shown that additional stabilization of the [MgClO{sub 4}(3HF)]{sup +} and [BaClO{sub 4}(3HF)]{sup +} complexes is determined by strong affinity of perchlorate anion to interact with flavonol via intracomplex hydrogen bond between an oxygen atom of the anion and the hydrogen atom of the 3-hydroxyl group. Noticeable difference in the values of the self-diffusion coefficients for Kt{sup 2+} from one side and ClO {sub 4}{sup −}, 3HF, and AN in the cations’ coordination shell from another side implies quite weak interaction between cation, anion, and ligands in

  7. Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation Study

    KAUST Repository

    Byrne, Aaron

    2015-12-24

    Ab initio, density functional theory (DFT)-based molecular dynamics (MD) has been carried out to investigate the effect of explicit solvation on the dynamical and structural properties of a [bmim][NTf2] room-temperature ionic liquid (RTIL), solvating a N719 sensitizing dye adsorbed onto an anatase titania (101) surface. The effect of explicit dispersion on the properties of this dye-sensitized solar cell (DSC) interface has also been studied. Upon inclusion of dispersion interactions in simulations of the solvated system, the average separation between the cations and anions decreases by 0.6 Å; the mean distance between the cations and the surface decreases by about 0.5 Å; and the layering of the RTIL is significantly altered in the first layer surrounding the dye, with the cation being on average 1.5 Å further from the center of the dye. Inclusion of dispersion effects when a solvent is not explicitly included (to dampen longer-range interactions) can result in unphysical "kinking" of the adsorbed dye\\'s configuration. The inclusion of solvent shifts the HOMO and LUMO levels of the titania surface by +3 eV. At this interface, the interplay between the effects of dispersion and solvation combines in ways that are often subtle, such as enhancement or inhibition of specific vibrational modes. © 2015 American Chemical Society.

  8. A study on the nonlinear finite element analysis of reinforced concrete structures: shell finite element formulation

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Jin; Seo, Jeong Moon

    2000-08-01

    The main goal of this research is to establish a methodology of finite element analysis of containment building predicting not only global behaviour but also local failure mode. In this report, we summerize some existing numerical analysis techniques to be improved for containment building. In other words, a complete description of the standard degenerated shell finite element formulation is provided for nonlinear stress analysis of nuclear containment structure. A shell finite element is derived using the degenerated solid concept which does not rely on a specific shell theory. Reissner-Mindlin assumptions are adopted to consider the transverse shear deformation effect. In order to minimize the sensitivity of the constitutive equation to structural types, microscopic material model is adopted. The four solution algorithms based on the standard Newton-Raphson method are discussed. Finally, two numerical examples are carried out to test the performance of the adopted shell medel.

  9. A study on the nonlinear finite element analysis of reinforced concrete structures: shell finite element formulation

    International Nuclear Information System (INIS)

    Lee, Sang Jin; Seo, Jeong Moon

    2000-08-01

    The main goal of this research is to establish a methodology of finite element analysis of containment building predicting not only global behaviour but also local failure mode. In this report, we summerize some existing numerical analysis techniques to be improved for containment building. In other words, a complete description of the standard degenerated shell finite element formulation is provided for nonlinear stress analysis of nuclear containment structure. A shell finite element is derived using the degenerated solid concept which does not rely on a specific shell theory. Reissner-Mindlin assumptions are adopted to consider the transverse shear deformation effect. In order to minimize the sensitivity of the constitutive equation to structural types, microscopic material model is adopted. The four solution algorithms based on the standard Newton-Raphson method are discussed. Finally, two numerical examples are carried out to test the performance of the adopted shell medel

  10. Supercooling suppression of microencapsulated phase change materials by optimizing shell composition and structure

    International Nuclear Information System (INIS)

    Cao, Fangyu; Yang, Bao

    2014-01-01

    Highlights: • A new method for supercooling suppression of microPCMs by optimizing the structure of the microcapsule shell. • Large effective latent heat (up to 213 J/g) of the microPCMs, much higher than those using additive as nucleating agents. • Change of shell composition and structure significantly affects the phase transition processes of the encapsulated PCMs. • The latent heat of the shell-induced phase transition is maximized, reaching 83.7% of the latent heat of bulk octadecane. • Hollow spheres with porous rather than solid resin shell are also formed when the SDS concentration is very high. - Abstract: A new method for supercooling suppression of microencapsulated phase change materials (PCMs) has been developed by optimizing the composition and structure of the microcapsule resin shell. The microcapsules comprising paraffin octadecane encapsulated in melamine–formaldehyde resin shell were synthesized with the use the oil-in-water emulsion technique. These PCM microcapsules are 5–15 μm in diameter. The supercooling of these octadecane microcapsules can be as large as 13.6 °C, when the homogeneous nucleation is dominant during the melt crystallization into the thermodynamically stable triclinic phase. It is discovered that the homogeneous nucleation can be mediated by shell-induced nucleation of the triclinic phase and the metastable rotator phase when the shell composition and structure are optimized, without need of any nucleating additives. The effects of synthesis parameters, such as ratio of melamine to formaldehyde, pH of pre-polymer, and pH of emulsion, on the phase transition properties of the octadecane microcapsules have been investigated systemically. The optimum synthesis conditions have been identified in terms of minimizing the supercooling while maintaining heat capacity. Potential applications of this type of phase changeable microcapsules include high heat capacity thermal fluids, thermal management in smart buildings

  11. Structural Color Palettes of Core-Shell Photonic Ink Capsules Containing Cholesteric Liquid Crystals.

    Science.gov (United States)

    Lee, Sang Seok; Seo, Hyeon Jin; Kim, Yun Ho; Kim, Shin-Hyun

    2017-06-01

    Photonic microcapsules with onion-like topology are microfluidically designed to have cholesteric liquid crystals with opposite handedness in their core and shell. The microcapsules exhibit structural colors caused by dual photonic bandgaps, resulting in a rich variety of color on the optical palette. Moreover, the microcapsules can switch the colors from either core or shell depending on the selection of light-handedness. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Gap state related blue light emitting boron-carbon core shell structures

    International Nuclear Information System (INIS)

    Singh, Paviter; Kaur, Manpreet; Singh, Bikramjeet; Kaur, Gurpreet; Singh, Kulwinder; Kumar, Akshay; Kumar, Manjeet; Bala, Rajni; Thakur, Anup

    2016-01-01

    Boron-carbon core shell structures have been synthesized by solvo-thermal synthesis route. The synthesized material is highly pure. X-ray diffraction analysis confirms the reduction of reactants in to boron and carbon. Scanning Electron Microscopy (SEM) analysis showed that the shell is uniform with average thickness of 340 nm. Photo luminescence studies showed that the material is blue light emitting with CIE color coordinates: x=0.16085, y=0.07554.

  13. Economic Development through Globalisation in Nigeria : An analysis of Shell & the IMF Structural Adjustment Programs

    OpenAIRE

    Bokhari, Sven; Del Duca, Fabrizio

    2008-01-01

    Date: 2008/06/03 Level: Master thesis in International Business and Entrepreneurship, 10p (15ECTS) Authors: Sven Bokhari Fabrizio Del Duca Title: Economic Development through globalisation in Nigeria. An analysis of Shell & the IMF Structural Adjustment Programs Tutor: Leif Linnskog, Ph.D. Research Question: Can globalisation be seen as positive or negative for the Economic Development of Nigeria? A focus on Shell and the International Monetary Fund Research Issue: Globalisation in its cu...

  14. Morphology and electronic structure of the oxide shell on the surface of iron nanoparticles.

    Science.gov (United States)

    Wang, Chongmin; Baer, Donald R; Amonette, James E; Engelhard, Mark H; Antony, Jiji; Qiang, You

    2009-07-01

    An iron (Fe) nanoparticle exposed to air at room temperature will be instantly covered by an oxide shell that is typically approximately 3 nm thick. The nature of this native oxide shell, in combination with the underlying Fe(0) core, determines the physical and chemical behavior of the core-shell nanoparticle. One of the challenges of characterizing core-shell nanoparticles is determining the structure of the oxide shell, that is, whether it is FeO, Fe(3)O(4), gamma-Fe(2)O(3), alpha-Fe(2)O(3), or something else. The results of prior characterization efforts, which have mostly used X-ray diffraction and spectroscopy, electron diffraction, and transmission electron microscopic imaging, have been framed in terms of one of the known Fe-oxide structures, although it is not necessarily true that the thin layer of Fe oxide is a known Fe oxide. In this Article, we probe the structure of the oxide shell on Fe nanoparticles using electron energy loss spectroscopy (EELS) at the oxygen (O) K-edge with a spatial resolution of several nanometers (i.e., less than that of an individual particle). We studied two types of representative particles: small particles that are fully oxidized (no Fe(0) core) and larger core-shell particles that possess an Fe core. We found that O K-edge spectra collected for the oxide shell in nanoparticles show distinct differences from those of known Fe oxides. Typically, the prepeak of the spectra collected on both the core-shell and the fully oxidized particles is weaker than that collected on standard Fe(3)O(4). Given the fact that the origin of this prepeak corresponds to the transition of the O 1s electron to the unoccupied state of O 2p hybridized with Fe 3d, a weak pre-edge peak indicates a combination of the following four factors: a higher degree of occupancy of the Fe 3d orbital; a longer Fe-O bond length; a decreased covalency of the Fe-O bond; and a measure of cation vacancies. These results suggest that the coordination configuration in

  15. Structure of natural draft cooling towers, 1. Study on cooling tower shells

    Energy Technology Data Exchange (ETDEWEB)

    Ishioka, H; Sakamoto, Y; Tsurusaki, M; Koshizawa, K; Chiba, T [Ishikawajima-Harima Heavy Industries Co. Ltd., Tokyo (Japan)

    1976-09-01

    Recently in Japan, demands for cooling tower systems have been increasing remarkably with the construction of large power plants and the legislation of environmental regulations. In view of the severe natural conditions in Japan such as strong wind and seismic loadings, etc., the establishment of the optimum design and construction method is essential for the building of safe and economical towers. In order to establish a comprehensive plan of a power plant cooling system of the appropriate structural type, the authors have made researches and experiments on design conditions, static and dynamic analyses, and comparative studies of various structural types such as reinforced concrete thin-shell structures, steel framed structures and composite shell segment structures, based on the investigation results of towers in Europe and America. These results are presented in three reports, the 1st of which concerns cooling tower shells as are herein described.

  16. Quantitative structure-retention relationship studies using immobilized artificial membrane chromatography I: amended linear solvation energy relationships with the introduction of a molecular electronic factor.

    Science.gov (United States)

    Li, Jie; Sun, Jin; Cui, Shengmiao; He, Zhonggui

    2006-11-03

    Linear solvation energy relationships (LSERs) amended by the introduction of a molecular electronic factor were employed to establish quantitative structure-retention relationships using immobilized artificial membrane (IAM) chromatography, in particular ionizable solutes. The chromatographic indices, log k(IAM), were determined by HPLC on an IAM.PC.DD2 column for 53 structurally diverse compounds, including neutral, acidic and basic compounds. Unlike neutral compounds, the IAM chromatographic retention of ionizable compounds was affected by their molecular charge state. When the mean net charge per molecule (delta) was introduced into the amended LSER as the sixth variable, the LSER regression coefficient was significantly improved for the test set including ionizable solutes. The delta coefficients of acidic and basic compounds were quite different indicating that the molecular electronic factor had a markedly different impact on the retention of acidic and basic compounds on IAM column. Ionization of acidic compounds containing a carboxylic group tended to impair their retention on IAM, while the ionization of basic compounds did not have such a marked effect. In addition, the extra-interaction with the polar head of phospholipids might cause a certain change in the retention of basic compounds. A comparison of calculated and experimental retention indices suggested that the semi-empirical LSER amended by the addition of a molecular electronic factor was able to reproduce adequately the experimental retention factors of the structurally diverse solutes investigated.

  17. Coercivity enhancement in Ce-Fe-B based magnets by core-shell grain structuring

    Directory of Open Access Journals (Sweden)

    M. Ito

    2016-05-01

    Full Text Available Ce-based R2Fe14B (R= rare-earth nano-structured permanent magnets consisting of (Ce,Nd2Fe14B core-shell grains separated by a non-magnetic grain boundary phase, in which the relative amount of Nd to Ce is higher in the shell of the magnetic grain than in its core, were fabricated by Nd-Cu infiltration into (Ce,Nd2Fe14B hot-deformed magnets. The coercivity values of infiltrated core-shell structured magnets are superior to those of as-hot-deformed magnets with the same overall Nd content. This is attributed to the higher value of magnetocrystalline anisotropy of the shell phase in the core-shell structured infiltrated magnets compared to the homogeneous R2Fe14B grains of the as-hot-deformed magnets, and to magnetic isolation of R2Fe14B grains by the infiltrated grain boundary phase. First order reversal curve (FORC diagrams suggest that the higher anisotropy shell suppresses initial magnetization reversal at the edges and corners of the R2Fe14B grains.

  18. A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

    Science.gov (United States)

    Cordeiro, João M. M.; Soper, Alan K.

    2013-01-01

    The solvation of N-methylformamide (NMF) by dimethylsulfoxide (DMSO) in a 20% NMF/DMSO liquid mixture is investigated using a combination of neutron diffraction augmented with isotopic substitution and Monte Carlo simulations. The aim is to investigate the solute-solvent interactions and the structure of the solution. The results point to the formation of a hydrogen bond (H-bond) between the H bonded to the N of the amine group of NMF and the O of DMSO particularly strong when compared with other H-bonded liquids. Moreover, a second cooperative H-bond is identified with the S atom of DMSO. As a consequence of these H-bonds, molecules of NMF and DMSO are rather rigidly connected, establishing very stable dimmers in the mixture and very well organized first and second solvation shells.

  19. Structural and energetic properties of La3+ in water/DMSO mixtures

    Science.gov (United States)

    Montagna, Maria; Spezia, Riccardo; Bodo, Enrico

    2017-11-01

    By using molecular dynamics based on a custom polarizable force field, we have studied the solvation of La3+ in an equimolar mixture of dimethylsulfoxide (DMSO) with water. An extended structural analysis has been performed to provide a complete picture of the physical properties at the basis of the interaction of La3+ with both solvents. Through our simulations we found that, very likely, the first solvation shell in the mixture is not unlike the one found in pure water or pure DMSO and contains 9 solvent molecules. We have also found that the solvation is preferentially due to DMSO molecules with the water initially present in first shell quickly leaving to the bulk. The dehydration process of the first shell has been analyzed by both plain MD simulations and a constrained dynamics approach; the free energy profiles for the extraction of water from first shell have also been computed.

  20. Solvation of actinide salts in water using a polarizable continuum model.

    Science.gov (United States)

    Kumar, Narendra; Seminario, Jorge M

    2015-01-29

    In order to determine how actinide atoms are dressed when solvated in water, density functional theory calculations have been carried out to study the equilibrium structure of uranium plutonium and thorium salts (UO2(2+), PuO2(2+), Pu(4+), and Th(4+)) both in vacuum as well as in solution represented by a conductor-like polarizable continuum model. This information is of paramount importance for the development of sensitive nanosensors. Both UO2(2+) and PuO2(2+) ions show coordination number of 4-5 with counterions replacing one or two water molecules from the first coordination shell. On the other hand, Pu(4+), has a coordination number of 8 both when completely solvated and also in the presence of chloride and nitrate ions with counterions replacing water molecules in the first shell. Nitrates were found to bind more strongly to Pu(IV) than chloride anions. In the case of the Th(IV) ion, the coordination number was found to be 9 or 10 in the presence of chlorides. Moreover, the Pu(IV) ion shows greater affinity for chlorides than the Th(IV) ion. Adding dispersion and ZPE corrections to the binding energy does not alter the trends in relative stability of several conformers because of error cancelations. All structures and energetics of these complexes are reported.

  1. Methanol oxidation reaction on core-shell structured Ruthenium-Palladium nanoparticles: Relationship between structure and electrochemical behavior

    Science.gov (United States)

    Kübler, Markus; Jurzinsky, Tilman; Ziegenbalg, Dirk; Cremers, Carsten

    2018-01-01

    In this work the relationship between structural composition and electrochemical characteristics of Palladium(Pd)-Ruthenium(Ru) nanoparticles during alkaline methanol oxidation reaction is investigated. The comparative study of a standard alloyed and a precisely Ru-core-Pd-shell structured catalyst allows for a distinct investigation of the electronic effect and the bifunctional mechanism. Core-shell catalysts benefit from a strong electronic effect and an efficient Pd utilization. It is found that core-shell nanoparticles are highly active towards methanol oxidation reaction for potentials ≥0.6 V, whereas alloyed catalysts show higher current outputs in the lower potential range. However, differential electrochemical mass spectrometry (DEMS) experiments reveal that the methanol oxidation reaction on core-shell structured catalysts proceeds via the incomplete oxidation pathway yielding formaldehyde, formic acid or methyl formate. Contrary, the alloyed catalyst benefits from the Ru atoms at its surface. Those are found to be responsible for high methanol oxidation activity at lower potentials as well as for complete oxidation of CH3OH to CO2 via the bifunctional mechanism. Based on these findings a new Ru-core-Pd-shell-Ru-terrace catalyst was synthesized, which combines the advantages of the core-shell structure and the alloy. This novel catalyst shows high methanol electrooxidation activity as well as excellent selectivity for the complete oxidation pathway.

  2. Super-paramagnetic core-shell material with tunable magnetic behavior by regulating electron transfer efficiency and structure stability of the shell

    Directory of Open Access Journals (Sweden)

    Wenyan Zhang

    Full Text Available In this work, a spherical nano core-shell material was constructed by encapsulating Fe3O4 microsphere into conductive polymer-metal composite shell. The Fe3O4 microspheres were fabricated by assembling large amounts of Fe3O4 nano-crystals, which endowed the microspheres with super-paramagnetic property and high saturation magnetization. The polymer-metal composite shell was constructed by inserting Pt nano-particles (NPs into the conductive polymer polypyrrole (PPy. As size and dispersion of the Pt NPs has an important influence on their surface area and surface energy, it was effective to enlarge the interface area between PPy and Pt NPs, enhance the electron transfer efficiency of PPy/Pt composite shell, and reinforced the shell’s structural stability just by tuning the size and dispersion of Pt NPs. Moreover, core-shell structure of the materials made it convenient to investigate the PPy/Pt shell’s shielding effect on the Fe3O4 core’s magnetic response to external magnetic fields. It was found that the saturation magnetization of Fe3O4/PPy/Pt core-shell material could be reduced by 20.5% by regulating the conductivity of the PPy/Pt shell. Keywords: Super-paramagnetic, Conductivity, Magnetic shielding, Structural stability

  3. Synthesis, Spatial Structure and Analgesic Activity of Sodium 3-Benzylaminocarbonyl-1-methyl-2,2-dioxo-1H-2λ6,1-benzothiazin-4-olate Solvates

    Directory of Open Access Journals (Sweden)

    Igor V. Ukrainets

    2016-10-01

    Full Text Available In order to obtain and then test pharmocologically any possible conformers of the new feasible analgesic N-benzyl-4-hydroxy-1-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxamide, its 4-O-sodium salt was synthesized using two methods. X-ray diffraction study made possible to determine that, depending on the chosen synthesis conditions, the above-mentioned compound forms either monosolvate with methanol or monohydrate, where organic anion exists in the form of three different conformers. Pharmacological testing of the two known pseudo-enantiomeric forms of the original N-benzylamide and of the two solvates of its sodium salt was performed simultaneously under the same conditions and in equimolar doses. Comparison of the results obtained while studying the peculiarities of the synthesized compounds spatial structure and biological properties revealed an important structure-action relationship. In particular, it was shown that the intensity of analgesic effect of different conformational isomers of N-benzyl-4-hydroxy-1-methyl-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxamide may change considerably: while low active conformers are comparable with piroxicam, highly active conformers are more than twice as effective as meloxicam.

  4. High spin structure of {sup 35}Cl and the sd-fp shell gap

    Energy Technology Data Exchange (ETDEWEB)

    Kshetri, Ritesh [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Saha Sarkar, M. [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India)]. E-mail: maitrayee.sahasarkar@saha.ac.in; Ray, Indrani [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Banerjee, P. [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Sarkar, S. [Department of Physics, Bengal Engineering and Science University, Shibpur, Howrah 711103 (India); Raut, Rajarshi [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Goswami, A. [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Chatterjee, J.M. [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Chattopadhyay, S. [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Datta Pramanik, U. [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Mukherjee, A. [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Dey, C.C. [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Bhattacharya, S. [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Dasmahapatra, B. [Saha Institute of Nuclear Physics, 1/AF Bidhan Nagar, Kolkata 700064 (India); Bhowal, Samit [Department of Physics, Surendranath Evening College, Kolkata 700009 (India); Gangopadhyay, G. [University of Calcutta, 92, Acharya Prafulla Chandra Road, Kolkata 700009 (India); Datta, P. [Anandamohan College, 102/1, Raja Rammohan Sarani, Kolkata 700009 (India); Jain, H.C. [Tata Institute of Fundamental Research, Mumbai 400005 (India); Bhowmik, R.K. [Inter-University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110067 (India); Muralithar, S.; Singh, R.P.; Kumar, R. [Inter-University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110067 (India)

    2007-01-15

    The high spin states of {sup 35}Cl have been studied by in-beam {gamma}-spectroscopy following the fusion-evaporation reaction {sup 12}C({sup 28}Si,{alpha}p){sup 35}Cl at E{sub lab}=70 and 88 MeV, using the Indian National Gamma (Clover) Array (INGA). Lifetimes of six new excited states have been estimated for the first time. To understand the underlying structure of the levels and transition mechanisms, experimental results have been compared with those from the large basis cross-shell shell model calculations. Involvement of orbitals from fp shell and squeezing of the sd-fp shell gap seem to be essential for reliable reproduction of high spin states.

  5. High spin structure of 35Cl and the sd-fp shell gap

    International Nuclear Information System (INIS)

    Kshetri, Ritesh; Saha Sarkar, M.; Ray, Indrani; Banerjee, P.; Sarkar, S.; Raut, Rajarshi; Goswami, A.; Chatterjee, J.M.; Chattopadhyay, S.; Datta Pramanik, U.; Mukherjee, A.; Dey, C.C.; Bhattacharya, S.; Dasmahapatra, B.; Bhowal, Samit; Gangopadhyay, G.; Datta, P.; Jain, H.C.; Bhowmik, R.K.; Muralithar, S.; Singh, R.P.; Kumar, R.

    2007-01-01

    The high spin states of 35 Cl have been studied by in-beam γ-spectroscopy following the fusion-evaporation reaction 12 C( 28 Si,αp) 35 Cl at E lab =70 and 88 MeV, using the Indian National Gamma (Clover) Array (INGA). Lifetimes of six new excited states have been estimated for the first time. To understand the underlying structure of the levels and transition mechanisms, experimental results have been compared with those from the large basis cross-shell shell model calculations. Involvement of orbitals from fp shell and squeezing of the sd-fp shell gap seem to be essential for reliable reproduction of high spin states

  6. 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.

  7. Solvation of carbonaceous molecules by para-H{sub 2} and ortho-D{sub 2} clusters. I. Polycyclic aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Calvo, F., E-mail: florent.calvo@univ-grenoble-alpes.fr [Univ. Grenoble Alpes, LIPHY, F-38000 Grenoble, France and CNRS, LIPHY, F-38000 Grenoble (France); Yurtsever, E. [Koç University, Rumelifeneriyolu, Sariyer, Istanbul 34450 (Turkey)

    2016-06-14

    This work theoretically examines the progressive coating of planar polycyclic aromatic hydrocarbon (PAH) molecules ranging from benzene to circumcoronene (C{sub 54}H{sub 18}) by para-hydrogen and ortho-deuterium. The coarse-grained Silvera-Goldman potential has been extended to model the interactions between hydrogen molecules and individual atoms of the PAH and parametrized against quantum chemical calculations for benzene-H{sub 2}. Path-integral molecular dynamics simulations at 2 K were performed for increasingly large amounts of hydrogen coating the PAH up to the first solvation shell and beyond. From the simulations, various properties were determined such as the size of the first shell and its thickness as well as the solvation energy. The degree of delocalization was notably quantified from an energy landscape perspective, by monitoring the fluctuations among inherent structures sampled by the trajectories. Our results generally demonstrate a high degree of localization owing to relatively strong interactions between hydrogen and the PAH, and qualitatively minor isotopic effects. In the limit of large hydrogen amounts, the shell size and solvation energy both follow approximate linear relations with the numbers of carbon and hydrogen in the PAH.

  8. Influence of GTP/GDP and magnesium ion on the solvated structure of the protein FtsZ: a molecular dynamics study.

    Science.gov (United States)

    Jamous, Carla; Basdevant, Nathalie; Ha-Duong, Tap

    2014-01-01

    We present here a structural analysis of ten extensive all-atom molecular dynamics simulations of the monomeric protein FtsZ in various binding states. Since the polymerization and GTPase activities of FtsZ depend on the nature of a bound nucleotide as well as on the presence of a magnesium ion, we studied the structural differences between the average conformations of the following five systems: FtsZ-Apo, FtsZ-GTP, FtsZ-GDP, FtsZ-GTP-Mg, and FtsZ-GDP-Mg. The in silico solvated average structure of FtsZ-Apo significantly differs from the crystallographic structure 1W59 of FtsZ which was crystallized in a dimeric form without nucleotide and magnesium. The simulated Apo form of the protein also clearly differs from the FtsZ structures when it is bound to its ligand, the most important discrepancies being located in the loops surrounding the nucleotide binding pocket. The three average structures of FtsZ-GTP, FtsZ-GDP, and FtsZ-GTP-Mg are overall similar, except for the loop T7 located at the opposite side of the binding pocket and whose conformation in FtsZ-GDP notably differs from the one in FtsZ-GTP and FtsZ-GTP-Mg. The presence of a magnesium ion in the binding pocket has no impact on the FtsZ conformation when it is bound to GTP. In contrast, when the protein is bound to GDP, the divalent cation causes a translation of the nucleotide outwards the pocket, inducing a significant conformational change of the loop H6-H7 and the top of helix H7.

  9. [Experimental and computation studies of polar solvation

    International Nuclear Information System (INIS)

    1990-01-01

    This report from the Pennsylvania State University contains seven sections: (1) radiative rate effects in solvatlvatochromic probes; (2) intramolecular charge transfer reactions; (3) Solvation dynamics in low temperature alcohols; (4) Ionic solvation dynamics; (5) solvation and proton-transfer dynamics in 7-azaindole; (6) computer simulations of solvation dynamics; (7) solvation in supercritical fluids. 20 refs., 11 figs

  10. Shell structure at high spin and the influence on nuclear shapes

    International Nuclear Information System (INIS)

    Khoo, T.L.; Chowdhury, P.; Ahmad, I.

    1982-01-01

    Nuclear structure at high spin is influenced by a combination of liquid-drop and shell-structure effects. For N 90. The competition between oblate and prolate driving effects leads to a prolate-to-oblate shape transition in 154 Dy 88 . The role of rotation-aligned configurations in the shape change is discussed

  11. Probing the Evolution of the Shell Structures in Exotic Nuclei

    International Nuclear Information System (INIS)

    De Angelis, Giacomo

    2008-01-01

    Magic numbers are a key feature in finite Fermion systems since they are strongly related to the underlying mean field. The size of the shell gaps and their evolution far from stability can be linked to the shape and symmetry of the nuclear mean field. Moreover the study of nuclei with large neutron/proton ratio allow to probe the density dependence of the effective interaction. Changes of the nuclear density and size in nuclei with increasing N/Z ratios are expected to lead to different nuclear symmetries and excitations. In this contribution I will discuss some selected examples which show the big potential of stable beams and of binary reactions for the study of the properties of the neutron-rich nuclear many body systems.

  12. Shell structure and shape coexistence in {sup 195}Pb

    Energy Technology Data Exchange (ETDEWEB)

    Fant, B. [Helsinki Univ. (Finland). Dept. of Physics; Cederwall, B. [Royal Inst. of Tech., Physics Dept., Stockholm (Sweden); Cederkaell, J. [Royal Inst. of Tech., Physics Dept., Stockholm (Sweden); Norlin, L.O. [Royal Inst. of Tech., Physics Dept., Stockholm (Sweden); Wyss, R. [Royal Inst. of Tech., Physics Dept., Stockholm (Sweden); Fallon, P. [Lawrence Berkeley Lab., Berkeley, CA (United States); Beausang, C.W. [Oliver Lodge Lab., Univ. of Liverpool (United Kingdom); Butler, P.A. [Oliver Lodge Lab., Univ. of Liverpool (United Kingdom); Roberts, J.W. [Oliver Lodge Lab., Univ. of Liverpool (United Kingdom); Bruce, A.M. [Dept. of Mathematical Sciences, Univ. of Brighton (United Kingdom); Cullen, D.M. [Oak Ridge National Lab., TN (United States); Mullins, S.M. [Dept. of Physics and Astronomy, McMaster Univ., Hamilton, ON (Canada); Poynter, R.J. [Dept. of Physics, Univ. of York, Heslington (United Kingdom); Wadsworth, R. [Dept. of Physics, Univ. of York, Heslington (United Kingdom); Riley, M.A. [Florida State Univ., Tallahassee, FL (United States). Dept. of Physics; Korten, W. [Bonn Univ. (Germany). Inst. fuer Strahlen- und Kernphysik; Piiparinen, M.J. [Accelerator Lab., Univ. of Jyvaeskylae (Finland)

    1995-12-31

    {sup 195}Pb was investigated utilizing the reactions {sup 164}Dy({sup 36}S, 5n){sup 195}Pb and {sup 164}Dy({sup 34}S, 3n){sup 195}Pb at beam energies of 170 and 160 MeV respectively. Two new dipole bands which feed into the yrast 25/2{sup +} state, were found in {sup 195}Pb. The connection between the bands and the spherical states was established and thus spins and energies of the involved collective states were determined. The deformation is understood as mainly due to excitations of protons across the Z = 82 shell gap. The observed backbends are interpreted as alignment of i{sub 13/2} neutrons. (orig.).

  13. Atomistic tight-binding computations of the structural and optical properties of CdTe/CdX (X=S and Se)/ZnS core/shell/shell nanocrystals

    Science.gov (United States)

    Sukkabot, Worasak

    2018-05-01

    A study of CdTe/CdX (X=S and Se)/ZnS core/shell/shell nanocrystals is carried out using atomistic tight-binding theory and the configuration interaction method to provide information for applications in bioimaging, biolabeling, display devices and near-infrared electronic instruments. The calculations yield the dependences of the internal and external passivated shells on the natural behaviours of CdTe/CdX (X=S and Se)/ZnS core/shell/shell nanocrystals. The reduction of the optical band gaps is observed with increasing numbers of monolayers in the external ZnS shell due to quantum confinement. Interestingly, the optical band gaps of CdTe/CdS/ZnS core/shell/shell nanocrystals are greater than those of CdTe/CdSe/ZnS core/shell/shell nanocrystals. In the presence of an external ZnS-coated shell, electron-hole wave function overlaps, oscillation strengths, ground-state exchange energies and Stokes shift are improved, whereas ground-state coulomb energies and fine-structure splitting are reduced. The oscillation strengths, Stokes shift and fine-structure splitting are reduced with the increase in external ZnS shell thickness. The oscillation strengths, Stokes shift and fine-structure splitting of CdTe/CdS/ZnS core/shell/shell nanocrystals are larger than those of CdTe/CdSe/ZnS core/shell/shell nanocrystals. Reduction of the atomistic electron-hole interactions is observed with increasing external ZnS shell size. The strong electron-hole interactions are more probed in CdTe/CdS/ZnS core/shell/shell nanocrystals than in CdTe/CdSe/ZnS core/shell/shell nanocrystals.

  14. Synthesis and properties MFe2O4 (M = Fe, Co) nanoparticles and core-shell structures

    Science.gov (United States)

    Yelenich, O. V.; Solopan, S. O.; Greneche, J. M.; Belous, A. G.

    2015-08-01

    Individual Fe3-xO4 and CoFe2O4 nanoparticles, as well as Fe3-xO4/CoFe2O4 core/shell structures were synthesized by the method of co-precipitation from diethylene glycol solutions. Core/shell structure were synthesized with CoFe2O4-shell thickness of 1.0, 2.5 and 3.5 nm. X-ray diffraction patterns of individual nanoparticles and core/shell are similar and indicate that all synthesized samples have a cubic spinel structure. Compares Mössbauer studies of CoFe2O4, Fe3-xO4 nanoparticles indicate superparamagnetic properties at 300 K. It was shown that individual magnetite nanoparticles are transformed into maghemite through oxidation during the synthesis procedure, wherein the smallest nanoparticles are completely oxidized while a magnetite core does occur in the case of the largest nanoparticles. The Mössbauer spectra of core/shell nanoparticles with increasing CoFe2O4-shell thickness show a gradual decrease in the relative intensity of the quadrupole doublet and significant decrease of the mean isomer shift value at both RT and 77 K indicating a decrease of the superparamagnetic relaxation phenomena. Specific loss power for the prepared ferrofluids was experimentally calculated and it was determined that under influence of ac-magnetic field magnetic fluid based on individual CoFe2O4 and Fe3-xO4 particles are characterized by very low heating temperature, when magnetic fluids based on core/shell nanoparticles demonstrate higher heating effect.

  15. Faceted shell structure in grain boundary diffusion-processed sintered Nd–Fe–B magnets

    Energy Technology Data Exchange (ETDEWEB)

    Seelam, U.M.R.; Ohkubo, T.; Abe, T.; Hirosawa, S.; Hono, K., E-mail: kazuhiro.hono@nims.go.jp

    2014-12-25

    Graphical abstract: The grain boundary diffusion process (GBDP) using a heavy rare earth elements (HRE) such as Dy and Tb is known as an effective method to enhance the coercivity of Nd–Fe–B sintered magnets without reducing remanence. This process has been industrially implemented to manufacture Nd–Fe–B based sintered magnets with high coercivity and high remanence. In this process, Dy is considered to diffuse through grain boundaries (GBs) to form (Nd{sub 1−x}Dy{sub x}){sub 2}Fe{sub 14}B shells surrounding the Nd{sub 2}Fe{sub 14}B grains and the higher anisotropy field of the Dy-rich shell is considered to suppress the nucleation of reverse domains at low magnetic field. Although there are several investigations on the microstructure of HRE GBDP Nd–Fe–B magnets, no paper addressed the origin of the asymmetric formation of HRE rich shells. Based on detailed analysis of facet planes of core/shell interfaces, we propose a mechanism of the faceted core/shell microstructure formation in the GBDP sintered magnets. We believe that this gives new insights on understanding the coercivity enhancement by the GBDP. - Highlights: • Faceting was observed at the interfaces of cores and shells. • The core/shell interfaces are sharp with an abrupt change in Dy concentration. • Meting occurs at the interfaces of metalic Nd-rich/Nd{sub 2}Fe{sub 14}B phases above 685 °C due to eutectic reaction. • Solidification of Dy-enriched liquid phase from 900 °C can result in the shell formation. - Abstract: Dysprosium enriched shell structure formed by the grain boundary diffusion process (GBDP) of a sintered Nd–Fe–B magnet was characterized by using scanning electron microscopy, electron back-scattered diffraction and transmission electron microscopy. Faceted core–shell interfaces with an abrupt change in Dy concentration suggest the Dy-rich shells are formed by the solidification of the liquid phase during cooling from the GBDP temperature. The Nd-rich phases

  16. Faceted shell structure in grain boundary diffusion-processed sintered Nd–Fe–B magnets

    International Nuclear Information System (INIS)

    Seelam, U.M.R.; Ohkubo, T.; Abe, T.; Hirosawa, S.; Hono, K.

    2014-01-01

    Graphical abstract: The grain boundary diffusion process (GBDP) using a heavy rare earth elements (HRE) such as Dy and Tb is known as an effective method to enhance the coercivity of Nd–Fe–B sintered magnets without reducing remanence. This process has been industrially implemented to manufacture Nd–Fe–B based sintered magnets with high coercivity and high remanence. In this process, Dy is considered to diffuse through grain boundaries (GBs) to form (Nd 1−x Dy x ) 2 Fe 14 B shells surrounding the Nd 2 Fe 14 B grains and the higher anisotropy field of the Dy-rich shell is considered to suppress the nucleation of reverse domains at low magnetic field. Although there are several investigations on the microstructure of HRE GBDP Nd–Fe–B magnets, no paper addressed the origin of the asymmetric formation of HRE rich shells. Based on detailed analysis of facet planes of core/shell interfaces, we propose a mechanism of the faceted core/shell microstructure formation in the GBDP sintered magnets. We believe that this gives new insights on understanding the coercivity enhancement by the GBDP. - Highlights: • Faceting was observed at the interfaces of cores and shells. • The core/shell interfaces are sharp with an abrupt change in Dy concentration. • Meting occurs at the interfaces of metalic Nd-rich/Nd 2 Fe 14 B phases above 685 °C due to eutectic reaction. • Solidification of Dy-enriched liquid phase from 900 °C can result in the shell formation. - Abstract: Dysprosium enriched shell structure formed by the grain boundary diffusion process (GBDP) of a sintered Nd–Fe–B magnet was characterized by using scanning electron microscopy, electron back-scattered diffraction and transmission electron microscopy. Faceted core–shell interfaces with an abrupt change in Dy concentration suggest the Dy-rich shells are formed by the solidification of the liquid phase during cooling from the GBDP temperature. The Nd-rich phases are almost free from Dy, and

  17. Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models

    International Nuclear Information System (INIS)

    Baggioli, Alberto; Castiglione, Franca; Raos, Guido; Crescenzi, Orlando; Field, Martin J.

    2013-01-01

    We examine several computational strategies for the prediction of the 17 O-NMR shielding constants for a selection of organic acids and peracids in aqueous solution. In particular, we consider water (the solvent and reference for the chemical shifts), hydrogen peroxide, acetic acid, lactic acid and peracetic acid. First of all, we demonstrate that the PBE0 density functional in combination with the 6-311+G(d,p) basis set provides an excellent compromise between computational cost and accuracy in the calculation of the shielding constants. Next, we move on to the problem of the solvent representation. Our results confirm the shortcomings of the Polarizable Continuum Model (PCM) in the description of systems susceptible to strong hydrogen bonding interactions, while at the same time they demonstrate its usefulness within a molecular-continuum approach, whereby PCM is applied to describe the solvation of the solute surrounded by some explicit solvent molecules. We examine different models of the solvation shells, sampling their configurations using both energy minimizations of finite clusters and molecular dynamics simulations of bulk systems. Hybrid molecular dynamics simulations, in which the solute is described at the PM6 semiempirical level and the solvent by the TIP3P model, prove to be a promising sampling method for medium-to-large sized systems. The roles of solvent shell size and structure are also briefly discussed. (authors)

  18. Ag@ZnO core-shell nanoparticles study by first principle: The structural, magnetic and optical properties

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Hai-Xia [Department of Physics, University of Science and Technology Beijing, Beijing 100083 (China); Wang, Xiao-Xu [Department of Physics, University of Science and Technology Beijing, Beijing 100083 (China); Beijing Computing Center, Beijing 100094 (China); Hu, Yao-Wen [Department of Physics, Tsinghua University, Beijing 100084 (China); Song, Hong-Quan; Huo, Jin-Rong; Li, Lu [Department of Physics, University of Science and Technology Beijing, Beijing 100083 (China); Qian, Ping, E-mail: ustbqianp@163.com [Department of Physics, University of Science and Technology Beijing, Beijing 100083 (China); Song, Yu-Jun [Department of Physics, University of Science and Technology Beijing, Beijing 100083 (China)

    2016-12-15

    Ag@ZnO core-shell nanoparticles of around 72 atoms have been investigated by the density functional theory, revealing proving for the first time that the core-shell structure exhibits a shrinkage phenomenon from outer shell in agreement with the other studies in literatures. Our calculations predict that the Ag@ZnO core-shell structure is a ferromagnetic spin polarized state, and the magnetism mainly stems from the spin splitting of 2p electrons of O atoms. In addition, the total and partial DOS of Ag@ZnO indicate that the nanostructure is a half-metallic nanoparticle and has the characters of the p-type semiconductor. Furthermore, the optical properties calculations show that the absorption edge of Ag@ZnO have a red shift and good photocatalysis compare to that of the bulk ZnO. These results of the Ag@ZnO core-shell structure obtain a well agreement with the experimental measurement. - Graphical abstract: Geometric structure of (a) Ag@ZnO core-shell nanostructure; (b) the core of Ag; (c) the shell of ZnO The core-shell nanoparticle Ag@ZnO contains Ag inner core of radius of 4 Å and ZnO outer shell with thickness of 2 Å. Ag@ZnO core-shell nanoparticles of around 72 atoms have been proved for the first time that the core-shell structure exhibit a shrinkage phenomenon from outer shell. Our calculations predict that the Ag@ZnO core-shell structure is a half-metallic nanoparticle and has the characters of the p-type semiconductor. The absorption edge of Ag@ZnO have a red shift and get good photo-catalysis compare to that of the bulk ZnO.

  19. Harnessing the bistable composite shells to design a tunable phononic band gap structure

    Science.gov (United States)

    Li, Yi; Xu, Yanlong

    2018-02-01

    By proposing a system composed of an array of bistable composite shells immersed in air, we develop a new class of periodic structure to control the propagation of sound. Through numerical investigation, we find that the acoustic band gap of this system can be switched on and off by triggering the snap through deformation of the bistable composite shells. The shape of cross section and filling fraction of unit cell can be altered by different number of bistable composite shells, and they have strong impact on the position and width of the band gap. The proposed concept paves the way of using the bistable structures to design a new class of metamaterials that can be enable to manipulate sound.

  20. Shell and membrane theories in mechanics and biology from macro- to nanoscale structures

    CERN Document Server

    Mikhasev, Gennadi

    2015-01-01

    This book presents the latest results related to shells  characterize and design shells, plates, membranes and other thin-walled structures, a multidisciplinary approach from macro- to nanoscale is required which involves the classical disciplines of mechanical/civil/materials engineering (design, analysis, and properties) and physics/biology/medicine among others. The book contains contributions of a meeting of specialists (mechanical engineers, mathematicians, physicists and others) in such areas as classical and non-classical shell theories. New trends with respect to applications in mechanical, civil and aero-space engineering, as well as in new branches like medicine and biology are presented which demand improvements of the theoretical foundations of these theories and a deeper understanding of the material behavior used in such structures.

  1. CCDC 808551: Experimental Crystal Structure Determination : (4,7-Diphenyl-1,10-phenanthroline)-trifluoromethyl-silver tetrahydrofuran solvate

    KAUST Repository

    Weng, Zhiqiang; Lee, R.; Jia, Weiguo; Yuan, Yaofeng; Wang, Wenfeng; Feng, Xue; Huang, Kuo-Wei

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  2. CCDC 808552: Experimental Crystal Structure Determination : (4,7-Diphenyl-1,10-phenanthroline)(trifluoromethyl)-copper tetrahydrofuran solvate

    KAUST Repository

    Weng, Zhiqiang; Lee, R.; Jia, Weiguo; Yuan, Yaofeng; Wang, Wenfeng; Feng, Xue; Huang, Kuo-Wei

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  3. CCDC 1036004: Experimental Crystal Structure Determination : catena-[(mu5-5-(pyridin-3-ylamino)isophthalato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie; Adil, Karim; Weseliński, Łukasz J.; Belmabkhout, Youssef; Eddaoudi, Mohamed

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  4. Solvated protein-DNA docking using HADDOCK

    Energy Technology Data Exchange (ETDEWEB)

    Dijk, Marc van; Visscher, Koen M.; Kastritis, Panagiotis L.; Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands)

    2013-05-15

    Interfacial water molecules play an important role in many aspects of protein-DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the docking of protein-DNA complexes and demonstrate its feasibility on a benchmark of 30 high-resolution protein-DNA complexes containing crystallographically-determined water molecules at their interfaces. Our protocol is capable of reproducing the solvation pattern at the interface and recovers hydrogen-bonded water-mediated contacts in many of the benchmark cases. Solvated docking leads to an overall improvement in the quality of the generated protein-DNA models for cases with limited conformational change of the partners upon complex formation. The applicability of this approach is demonstrated on real cases by docking a representative set of 6 complexes using unbound protein coordinates, model-built DNA and knowledge-based restraints. As HADDOCK supports the inclusion of a variety of NMR restraints, solvated docking is also applicable for NMR-based structure calculations of protein-DNA complexes.

  5. Solvated protein–DNA docking using HADDOCK

    International Nuclear Information System (INIS)

    Dijk, Marc van; Visscher, Koen M.; Kastritis, Panagiotis L.; Bonvin, Alexandre M. J. J.

    2013-01-01

    Interfacial water molecules play an important role in many aspects of protein–DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the docking of protein–DNA complexes and demonstrate its feasibility on a benchmark of 30 high-resolution protein–DNA complexes containing crystallographically-determined water molecules at their interfaces. Our protocol is capable of reproducing the solvation pattern at the interface and recovers hydrogen-bonded water-mediated contacts in many of the benchmark cases. Solvated docking leads to an overall improvement in the quality of the generated protein–DNA models for cases with limited conformational change of the partners upon complex formation. The applicability of this approach is demonstrated on real cases by docking a representative set of 6 complexes using unbound protein coordinates, model-built DNA and knowledge-based restraints. As HADDOCK supports the inclusion of a variety of NMR restraints, solvated docking is also applicable for NMR-based structure calculations of protein–DNA complexes.

  6. Controllable synthesis and characterization of novel copper-carbon core-shell structured nanoparticles

    International Nuclear Information System (INIS)

    Zhai, Jing; Tao, Xia; Pu, Yuan; Zeng, Xiao-Fei; Chen, Jian-Feng

    2011-01-01

    Highlights: → We reported a facile, green and cheap hydrothermal method to obtain novel copper-carbon core-shell nanoparticles. → The as-formed particles with controllable size and morphology are antioxidant. → The particles with organic-group-loaded surfaces and protective shells are expected to be applied in fields of medicine, electronics, sensors and lubricant. -- Abstract: A facile hydrothermal method was developed for preparing copper-carbon core-shell structured particles through a reaction at 160 o C in which glucose, copper sulfate pentahydrate and cetyltrimethylammonium bromide were used as starting materials. The original copper-carbon core-shell structured particles obtained were sized of 100-250 nm. The thickness of carbonaceous shells was controlled ranging from 25 to 100 nm by adjusting the hydrothermal duration time and the concentrations of glucose in the process. Products were characterized with transmission electron microscopy, X-ray diffraction, energy dispersive spectroscopy, Fourier transform infrared spectroscopy. Since no toxic materials were involved in the preparation, particles with stable carbonaceous framework and reactive surface also showed promising applications in medicine, electronics, sensors, lubricant, etc.

  7. Controllable synthesis and characterization of novel copper-carbon core-shell structured nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Zhai, Jing [Sin-China Nano Technology Center, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029 (China); Research Center of the Ministry of Education for High Gravity Engineering and Technology, Beijing University of Chemical Technology, No. 15 Beisanhuan Dong Lu, Beijing 100029 (China); Tao, Xia; Pu, Yuan; Zeng, Xiao-Fei [Sin-China Nano Technology Center, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029 (China); Chen, Jian-Feng, E-mail: chenjf@mail.buct.edu.cn [Research Center of the Ministry of Education for High Gravity Engineering and Technology, Beijing University of Chemical Technology, No. 15 Beisanhuan Dong Lu, Beijing 100029 (China)

    2011-06-15

    Highlights: {yields} We reported a facile, green and cheap hydrothermal method to obtain novel copper-carbon core-shell nanoparticles. {yields} The as-formed particles with controllable size and morphology are antioxidant. {yields} The particles with organic-group-loaded surfaces and protective shells are expected to be applied in fields of medicine, electronics, sensors and lubricant. -- Abstract: A facile hydrothermal method was developed for preparing copper-carbon core-shell structured particles through a reaction at 160 {sup o}C in which glucose, copper sulfate pentahydrate and cetyltrimethylammonium bromide were used as starting materials. The original copper-carbon core-shell structured particles obtained were sized of 100-250 nm. The thickness of carbonaceous shells was controlled ranging from 25 to 100 nm by adjusting the hydrothermal duration time and the concentrations of glucose in the process. Products were characterized with transmission electron microscopy, X-ray diffraction, energy dispersive spectroscopy, Fourier transform infrared spectroscopy. Since no toxic materials were involved in the preparation, particles with stable carbonaceous framework and reactive surface also showed promising applications in medicine, electronics, sensors, lubricant, etc.

  8. Structure of the first- and second-neighbor shells of simulated water: Quantitative relation to translational and orientational order

    Science.gov (United States)

    Yan, Zhenyu; Buldyrev, Sergey V.; Kumar, Pradeep; Giovambattista, Nicolas; Debenedetti, Pablo G.; Stanley, H. Eugene

    2007-11-01

    We perform molecular dynamics simulations of water using the five-site transferable interaction potential (TIP5P) model to quantify structural order in both the first shell (defined by four nearest neighbors) and second shell (defined by twelve next-nearest neighbors) of a central water molecule. We find that the anomalous decrease of orientational order upon compression occurs in both shells, but the anomalous decrease of translational order upon compression occurs mainly in the second shell. The decreases of translational order and orientational order upon compression (called the “structural anomaly”) are thus correlated only in the second shell. Our findings quantitatively confirm the qualitative idea that the thermodynamic, structural, and hence dynamic anomalies of water are related to changes upon compression in the second shell.

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

    International Nuclear Information System (INIS)

    Lengyel, S.; Conway, B.E.

    1983-01-01

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

  10. The shell structure effects in neutron cross section calculation by a ...

    African Journals Online (AJOL)

    The role of the shell structure properties of the nucleus in the calculation of neutron-induced reaction cross-section data based on nuclear reaction theory has been investigated. In this investigation, measured, evaluated and calculated (n.p) reaction cross-section data on la spherical nucleus (i.e. 112Sn) and a deformed ...

  11. Study of band structure in 78,80Sr using Triaxial Projected Shell Model

    International Nuclear Information System (INIS)

    Behera, N.; Naik, Z.; Bhat, G.H.; Sheikh, J.A.; Palit, R.; Sun, Y.

    2017-01-01

    The purpose of present work is to carry out a systematic study of the yrast-band and gamma-band structure for the even-even 78-80 Sr nuclei using Triaxial Projected Shell Model (TPSM) approach. These nuclei were chosen because 78 Sr has well developed side band(unassigned configuration) and 80 Sr has well developed band observed experimentally

  12. CCDC 1419405: Experimental Crystal Structure Determination : (benzo[h]quinolin-10-ylmethylene)-dichloro-(tricyclohexylphosphine)-ruthenium dichloromethane solvate

    KAUST Repository

    Pump, Eva

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 1050374: Experimental Crystal Structure Determination : trichloro-(4'-ferrocenyl-2,2':6',2''-terpyridine)-iridium(iii) acetonitrile solvate

    KAUST Repository

    Davaasuren, Bambar; Padhy, Harihara; Rothenberger, Alexander

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 1429347: Experimental Crystal Structure Determination : tetraphenylphosphonium octadecakis(mu-2,4-dimethylbenzenethiolato)-gold-tetracosa-silver hexane solvate

    KAUST Repository

    Bootharaju, Megalamane Siddaramappa

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 1444725: Experimental Crystal Structure Determination : catena-[bis(mu-4-(pyrimidin-5-yl)benzoato)-copper acetonitrile solvate

    KAUST Repository

    Abdul Halim, Racha Ghassan

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 938820: Experimental Crystal Structure Determination : 9H-carbazole-3,6-dicarboxylic acid N,N-dimethylformamide solvate

    KAUST Repository

    Weselinski, Lukasz; Luebke, Ryan; Eddaoudi, Mohamed

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 808551: Experimental Crystal Structure Determination : (4,7-Diphenyl-1,10-phenanthroline)-trifluoromethyl-silver tetrahydrofuran solvate

    KAUST Repository

    Weng, Zhiqiang

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 887969: Experimental Crystal Structure Determination : Dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-(3-phenylindenylidene)-triphenylphosphine-ruthenium methanol solvate

    KAUST Repository

    Urbina-Blanco, C.A.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 808552: Experimental Crystal Structure Determination : (4,7-Diphenyl-1,10-phenanthroline)(trifluoromethyl)-copper tetrahydrofuran solvate

    KAUST Repository

    Weng, Zhiqiang

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 897158: Experimental Crystal Structure Determination : (2-(bis(2-methoxyphenyl)phosphino)benzenesulfonato)(hydrido)(tri-t-butylphosphine)palladium benzene solvate

    KAUST Repository

    Rünzi, Thomas

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1036007: Experimental Crystal Structure Determination : catena-[(mu-5-(pyrimidin-5-ylamino)isophthalato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1036004: Experimental Crystal Structure Determination : catena-[(mu5-5-(pyridin-3-ylamino)isophthalato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 1036006: Experimental Crystal Structure Determination : catena-[(mu-5-((pyridin-3-ylcarbonyl)amino)isophthalato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1036005: Experimental Crystal Structure Determination : catena-[(mu-5-((pyridin-3-ylcarbonyl)amino)isophthalato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1035233: Experimental Crystal Structure Determination : 6,7,15,16-tetrakis(hexyloxy)dibenzo[b,n]rubicene methanol solvate

    KAUST Repository

    Lakshminarayana, Arun Naibi; Chang, Jingjing; Luo, Jie; Zheng, Bin; Huang, Kuo-Wei; Chi, Chunyan

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 1408288: Experimental Crystal Structure Determination : catena-[(mu-5-(pyridin-4-ylmethoxy)isophthalato)-copper unknown solvate

    KAUST Repository

    Eubank, Jarrod F.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1408290: Experimental Crystal Structure Determination : catena-[(mu-5-(pyridin-4-ylmethoxy)isophthalato)-copper unknown solvate

    KAUST Repository

    Eubank, Jarrod F.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 1408289: Experimental Crystal Structure Determination : catena-[(mu-5-(pyridin-3-ylmethoxy)isophthalato)-copper unknown solvate

    KAUST Repository

    Eubank, Jarrod F.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1046717: Experimental Crystal Structure Determination : catena-[(mu-2,5-dioxyterephthalato)-aqua-di-zinc unknown solvate

    KAUST Repository

    Luo, Feng

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1046718: Experimental Crystal Structure Determination : catena-[(mu-2,5-dioxidoterephthalato)-di-zinc unknown solvate

    KAUST Repository

    Luo, Feng

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. Nuclear structure of s-d shell nuclei: what is new?

    International Nuclear Information System (INIS)

    Shanmugam, G.

    1995-01-01

    In this paper the shape evolution of the even-even s-d shell nuclei with temperature and spin is studied using Landau theory of phase transitions. The most important thermal fluctuations are incorporated in this study. The ground state pairing is also included in the calculations. Both the summation and Strutinsky methods are used for extracting the Landau constants. Both yield qualitatively similar results. To conclude, Landau theory of phase transitions can be effectively and economically used to study the structure of excited s-d shell nuclei. 10 refs., 2 tabs., 8 figs

  12. Optimal design of hollow core–shell structural active materials for lithium ion batteries

    Directory of Open Access Journals (Sweden)

    Wenjuan Jiang

    2015-01-01

    Full Text Available To mitigate mechanical and chemical degradation of active materials, hollow core–shell structures have been applied in lithium ion batteries. Without embedding of lithium ions, the rigid coating shell can constrain the inward volume deformation. In this paper, optimal conditions for the full use of inner hollow space are identified in terms of the critical ratio of shell thickness and inner size and the state of charge. It is shown that the critical ratios are 0.10 and 0.15 for Si particle and tube (0.12 and 0.18 for Sn particle and tube, and above which there is lack of space for further lithiation.

  13. Interfacial solvation thermodynamics

    International Nuclear Information System (INIS)

    Ben-Amotz, Dor

    2016-01-01

    Previous studies have reached conflicting conclusions regarding the interplay of cavity formation, polarizability, desolvation, and surface capillary waves in driving the interfacial adsorptions of ions and molecules at air–water interfaces. Here we revisit these questions by combining exact potential distribution results with linear response theory and other physically motivated approximations. The results highlight both exact and approximate compensation relations pertaining to direct (solute–solvent) and indirect (solvent–solvent) contributions to adsorption thermodynamics, of relevance to solvation at air–water interfaces, as well as a broader class of processes linked to the mean force potential between ions, molecules, nanoparticles, proteins, and biological assemblies. (paper)

  14. What explains the structure of Enceladus's ice shell and can it be in equilibrium?

    Science.gov (United States)

    Hemingway, D.; Mittal, T.

    2017-12-01

    Over the course of the Cassini mission, a series of geodetic measurements [1-3] have revealed that Enceladus's ongoing south polar eruptions are likely sourced from a global subsurface liquid water ocean [2-6]. The extent of the ocean and the structure of the overlying ice shell are of particular importance as they speak to the nature of the eruptions and the thermal state and evolution of Enceladus. How quickly is Enceladus cooling? Is the ocean a recent, perhaps transient phenomenon, or has it been present for billions of years? Based on shape, gravity, and libration observations, the floating ice shell is inferred to be thickest at the equator, where it is perhaps 35-45 km thick at the sub- and anti-Saturnian points, and thinnest at the poles, especially beneath the broad topographic depression associated with the South Polar Terrain (SPT), where the shell is likely less—perhaps much less—than 10 km thick [6,7]. Although tidal heating is assumed to be the mechanism primarily responsible for the observed shell structure, and whereas several theoretical studies have been carried out [e.g., 8], a clear match between theory and observations has yet to be demonstrated. Likewise, the question of whether or not the current configuration can be in equilibrium, remains open. Here we model the effects of tidal heating on Enceladus's ice shell, showing that the expected equilibrium ice shell structure is largely consistent with the structure inferred from shape, gravity, and libration observations. We consider the nature of the north-south polar asymmetry in shell structure and geologic activity, and we address the question of whether or not the current structure can be maintained in spite of ongoing relaxation. In light of our results, we discuss implications for the heat budget and thermal evolution of Enceladus. [1] P. Thomas et al., Icarus 190 (2), 573-584, Oct. 2007. [2] L. Iess et al., Science 344 (6179), 78-80, 2014. [3] P. C. Thomas et al., Icarus 264, 37

  15. Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Co(terpy)2]2+

    DEFF Research Database (Denmark)

    Biasin, Elisa; Brandt van Driel, Tim; Kjær, Kasper Skov

    2016-01-01

    We study the structural dynamics of photoexcited [Co(terpy)2]2+ in an aqueous solution with ultrafast x-ray diffuse scattering experiments conducted at the Linac Coherent Light Source. Through direct comparisons with density functional theory calculations, our analysis shows that the photoexcitat......We study the structural dynamics of photoexcited [Co(terpy)2]2+ in an aqueous solution with ultrafast x-ray diffuse scattering experiments conducted at the Linac Coherent Light Source. Through direct comparisons with density functional theory calculations, our analysis shows...... find that the equilibrium bond-elongated structure of the high spin state is established on a single-picosecond time scale and that this state has a lifetime of ∼7 ps....

  16. Heterogeneous structure and solvation dynamics of DME/water binary mixtures: A combined spectroscopic and simulation investigation

    Science.gov (United States)

    Das Mahanta, Debasish; Rana, Debkumar; Patra, Animesh; Mukherjee, Biswaroop; Mitra, Rajib Kumar

    2018-05-01

    Water is often found in (micro)-heterogeneous environments and therefore it is necessary to understand their H-bonded network structure in such altered environments. We explore the structure and dynamics of water in its binary mixture with relatively less polar small biocompatible amphiphilic molecule 1,2-Dimethoxyethane (DME) by a combined spectroscopic and molecular dynamics (MD) simulation study. Picosecond (ps) resolved fluorescence spectroscopy using coumarin 500 as the fluorophore establishes a non-monotonic behaviour of the mixture. Simulation studies also explore the various possible H-bond formations between water and DME. The relative abundance of such different water species manifests the heterogeneity in the mixture.

  17. An experimental point of view on hydration/solvation in halophilic proteins.

    Science.gov (United States)

    Talon, Romain; Coquelle, Nicolas; Madern, Dominique; Girard, Eric

    2014-01-01

    Protein-solvent interactions govern the behaviors of proteins isolated from extreme halophiles. In this work, we compared the solvent envelopes of two orthologous tetrameric malate dehydrogenases (MalDHs) from halophilic and non-halophilic bacteria. The crystal structure of the MalDH from the non-halophilic bacterium Chloroflexus aurantiacus (Ca MalDH) solved, de novo, at 1.7 Å resolution exhibits numerous water molecules in its solvation shell. We observed that a large number of these water molecules are arranged in pentagonal polygons in the first hydration shell of Ca MalDH. Some of them are clustered in large networks, which cover non-polar amino acid surface. The crystal structure of MalDH from the extreme halophilic bacterium Salinibacter ruber (Sr) solved at 1.55 Å resolution shows that its surface is strongly enriched in acidic amino acids. The structural comparison of these two models is the first direct observation of the relative impact of acidic surface enrichment on the water structure organization between a halophilic protein and its non-adapted counterpart. The data show that surface acidic amino acids disrupt pentagonal water networks in the hydration shell. These crystallographic observations are discussed with respect to halophilic protein behaviors in solution.

  18. IR spectroscopy of cationized aliphatic amino acids: Stability of charge-solvated structure increases with metal cation size

    NARCIS (Netherlands)

    Drayss, M. K.; Armentrout, P. B.; Oomens, J.; Schaefer, M.

    2010-01-01

    Gas-phase structures of alkali metal cationized (Li+, Na+,K+, Rb+, and Cs+) proline (Pro) and N-methyl alanine have been investigated using infrared multiple photon dissociation (IRMPD) spectroscopy utilizing light generated by a free electron laser and computational modeling. Measured IRMPD spectra

  19. IR spectroscopy of cationized aliphatic amino acids: Stability of charge-solvated structure increases with metal cation size

    NARCIS (Netherlands)

    Drayß, M.K.; Armentrout, P.B.; Oomens, J.; Schäfer, M.

    2010-01-01

    Gas-phase structures of alkali metal cationized (Li+, Na+, K+, Rb+, and Cs+) proline (Pro) and N-methyl alanine have been investigated using infrared multiple photon dissociation (IRMPD) spectroscopy utilizing light generated by a free electron laser and computational modeling. Measured IRMPD

  20. Form-finding of shell structures generated from physical models

    NARCIS (Netherlands)

    Li, Q.; Su, Y; Wu, Y; Borgart, A.; Rots, J.G.

    2017-01-01

    Vector form intrinsic finite element is a recently developed and promising numerical method for the analysis of complicated structural behavior. Taking the cable-link element as example, the framework of the vector form intrinsic finite element is explained first. Based on this, a constant strain

  1. Solvation of positive ions in water: the dominant role of water-water interaction

    International Nuclear Information System (INIS)

    Krekeler, Christian; Site, Luigi Delle

    2007-01-01

    Local polarization effects, induced by monovalent and divalent positive ions in water, influence (and in turn are influenced by) the large-scale structural properties of the solvent. Experiments can only distinguish this process of interplay in a generic qualitative way. Instead, first-principles calculations can address the question at both the electronic and atomistic scale, accounting for electronic polarization as well as geometrical conformations. For this reason we study the extension of the scales' interconnection by means of first-principle Car-Parrinello molecular dynamics applied to systems of different size. In this way we identify the general aspects dominating the physics of the first solvation shell and their connection to the effects related to the formation of the outer shells and eventually the bulk. We show that while the influence of the ions is extended to the first shell only, the water-water interaction is instead playing a dominant role even within the first shell independently of the size or the charge of the ion. (fast track communication)

  2. Core shell structured nanoparticles of Eu3+ doped SnO2 with SiO2 shell: luminescence studies

    International Nuclear Information System (INIS)

    Ningthoujam, R.S.; Sudarsan, V.; Kulshreshtha, S.K.

    2005-01-01

    Re dispersible SnO 2 nanoparticles with and without Eu 3+ doping nanoparticles were prepared at 185 deg C by the urea hydrolysis of Sn 4+ in ethylene glycol medium. X-ray diffraction and 119 Sn MAS NMR studies of these particles revealed that these nanoparticles are crystalline with Cassiterite structure having an average crystallite size of 7 nm. Undoped SnO 2 gave a emission peak centered around 470 nm characteristic of the traps present in the nanoparticles. For Eu 3+ doped samples, emission around 590 and 615 nm was observed on both direct excitation as well as indirect excitation through traps, indicating that there is an energy transfer between the traps present in the nanoparticles and Eu 3+ ions. The asymmetric ratio of luminescence (relative intensity ratio of 590 to 615 nm transitions) has been found to be 1.2. For SnO 2 :Eu(5%)-SiO 2 nanoparticles, the asymmetric ratio of luminescence change significantly indicating the formation of nanoparticles with SnO 2 :Eu(5%) core covered with SiO 2 shell. (author)

  3. Structure of liposome encapsulating proteins characterized by X-ray scattering and shell-modeling

    International Nuclear Information System (INIS)

    Hirai, Mitsuhiro; Kimura, Ryota; Takeuchi, Kazuki; Hagiwara, Yoshihiko; Kawai-Hirai, Rika; Ohta, Noboru; Igarashi, Noriyuki; Shimuzu, Nobutaka

    2013-01-01

    Wide-angle X-ray scattering data using a third-generation synchrotron radiation source are presented. Lipid liposomes are promising drug delivery systems because they have superior curative effects owing to their high adaptability to a living body. Lipid liposomes encapsulating proteins were constructed and the structures examined using synchrotron radiation small- and wide-angle X-ray scattering (SR-SWAXS). The liposomes were prepared by a sequential combination of natural swelling, ultrasonic dispersion, freeze-throw, extrusion and spin-filtration. The liposomes were composed of acidic glycosphingolipid (ganglioside), cholesterol and phospholipids. By using shell-modeling methods, the asymmetric bilayer structure of the liposome and the encapsulation efficiency of proteins were determined. As well as other analytical techniques, SR-SWAXS and shell-modeling methods are shown to be a powerful tool for characterizing in situ structures of lipid liposomes as an important candidate of drug delivery systems

  4. Dynamical load factor of impact loaded shell structures

    International Nuclear Information System (INIS)

    Hammel, J.

    1977-01-01

    Dynamical loaded structures can be analysed by spectral representations, which usually lead to an enormous computational effort. If it is possible to find a fitting dynamical load factor, the dynamical problem can be reduced to a statical one. The computation of this statical problem is much simpler. The disadvantage is that the dynamical load factor usually leads to a very rough approximation. In this paper it will be shown, that by combination of these two methods, the approximation of the dynamical load factor can be improved and the consumption of computation time can be enormously reduced. (Auth.)

  5. Femtosecond Soft X-ray Spectroscopy of Solvated Transition-Metal Complexes: Deciphering the Interplay of Electronic and Structural Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Huse, Nils; Cho, Hana; Hong, Kiryong; Jamula, Lindsey; de Groot, Frank M. F.; Kim, Tae Kyu; McCusker, James K.; Schoenlein, Robert W.

    2011-04-21

    We present the first implementation of femtosecond soft X-ray spectroscopy as an ultrafast direct probe of the excited-state valence orbitals in solution-phase molecules. This method is applied to photoinduced spin crossover of [Fe(tren(py)3)]2+, where the ultrafast spinstate conversion of the metal ion, initiated by metal-to-ligand charge-transfer excitation, is directly measured using the intrinsic spin-state selectivity of the soft X-ray L-edge transitions. Our results provide important experimental data concerning the mechanism of ultrafast spin-state conversion and subsequent electronic and structural dynamics, highlighting the potential of this technique to study ultrafast phenomena in the solution phase.

  6. Shell structure of the A = 6 ground states from three-body dynamics

    International Nuclear Information System (INIS)

    Lehman, D.R.; Parke, W.C.

    1983-01-01

    Three-body (αNN) models of the 6 He and 6 Li ground states are used to investigate their shell structure. Three models for each nucleus are considered: simple, full (nn), and full (np) for 6 He, and simple, full (0%), and full (4%) for 6 Li. The full models in both cases are obtained by including the S/sub 1/2/, P/sub 1/2/, and P/sub 3/2/ partial waves of the αN interaction, whereas the simple model truncates to only the strongly resonant P/sub 3/2/ wave. The 6 He full models distinguish between use of the nn or np parameters for the 1 S 0 NN interaction, while the 6 Li full models have either a pure 3 S 1 NN interaction (0%) or a 3 S 1 - 3 D 1 interaction that leads to a 4% d-wave component in the deuteron (4%). These models are used to calculate the probabilities of the orbital components of the wave functions, the configuration-space single-particle orbital densities, and the configuration-space two-particle wave function amplitudes in j-j coupling with the nucleon coordinates referred to the alpha particle as the ''core'' or ''center of force.'' The results are then compared with those from phenomenological and realistic-interaction shell models. Major findings of the comparison are the following: None of the shell models considered have a distribution of orbital probabilities across shells like that predicted by three-body models; the orbital rms radii from three-body models indicate an ordering of the orbits within shells, i.e., p/sub 1/2/ outside p/sub 3/2/, unlike oscillator shell models with a single oscillator parameter where the p-shell orbitals have the same shape; and, as expected, three-body orbital densities decay at large radial distances as exponentials rather than the too compact Gaussian falling off of oscillator shell models

  7. Design and Manufacture of Conical Shell Structures Using Prepreg Laminates

    Science.gov (United States)

    Khakimova, Regina; Burau, Florian; Degenhardt, Richard; Siebert, Mark; Castro, Saullo G. P.

    2016-06-01

    The design and manufacture of unstiffened composite conical structures is very challenging, as the variation of the fiber orientations, lay-up and the geometry of the ply pieces have a significant influence on the thickness imperfections and ply angle deviations imprinted to the final part. This paper deals with the manufacture of laminated composite cones through the prepeg/autoclave process. The cones are designed to undergo repetitive buckling tests without accumulating permanent damage. The aim is to define a process that allows the control of fiber angle deviations and the removal of thickness imperfections generated from gaps and overlaps between ply pieces. Ultrasonic scan measurements are used to proof the effectiveness of the proposed method.

  8. Molecular hydrogen solvated in water – A computational study

    International Nuclear Information System (INIS)

    Śmiechowski, Maciej

    2015-01-01

    The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H 2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the H 2 molecule without major structural distortions and two-dimensional, radial-angular distribution functions indicate that as opposed to strictly tangential, the orientation of these water molecules is such that the solute is solvated with one of the free electron pairs of H 2 O. The calculated self-diffusion coefficient of H 2 (aq) agrees very well with experimental results and the time dependence of mean square displacement suggests the presence of caging on a time scale corresponding to hydrogen bond network vibrations in liquid water. Orientational correlation function of H 2 experiences an extremely short-scale decay, making the H 2 –H 2 O interaction potential essentially isotropic by virtue of rotational averaging. The inclusion of explicit polarizability in the model allows for the calculation of Raman spectra that agree very well with available experimental data on H 2 (aq) under differing pressure conditions, including accurate reproduction of the experimentally noted trends with solute pressure or concentration

  9. Cu–Ni core–shell nanoparticles: structure, stability, electronic, and magnetic properties: a spin-polarized density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Qiang, E-mail: wangqiang@njtech.edu.cn; Wang, Xinyan; Liu, Jianlan; Yang, Yanhui [Nanjing Tech University, School of Chemistry and Molecular Engineering, Institute of Advanced Synthesis (IAS) (China)

    2017-02-15

    Bimetallic core–shell nanoparticles (CSNPs) have attracted great interest not only because of their superior stability, selectivity, and catalytic activity but also due to their tunable properties achieved by changing the morphology, sequence, and sizes of both core and shell. In this study, the structure, stability, charge transfer, electronic, and magnetic properties of 13-atom and 55-atom Cu and Cu–Ni CSNPs were investigated using the density functional theory (DFT) calculations. The results show that Ni@Cu CSNPs with a Cu surface shell are more energetically favorable than Cu@Ni CSNPs with a Ni surface shell. Interestingly, three-shell Ni@Cu{sub 12}@Ni{sub 42} is more stable than two-shell Cu{sub 13}@Ni{sub 42}, while two-shell Ni{sub 13}@Cu{sub 42} is more stable than three-shell Cu@Ni{sub 12}@Cu{sub 42}. Analysis of Bader charge illustrates that the charge transfer increases from Cu core to Ni shell in Cu@Ni NPs, while it decreases from Ni core to Cu shell in Ni@Cu NPs. Furthermore, the charge transfer results that d-band states have larger shift toward the Fermi level for the Ni@Cu CSNPs with Cu surface shell, while the Cu@Ni CSNPs with Ni surface shell have similar d-band state curves and d-band centers with the monometallic Ni NPs. In addition, the Cu–Ni CSNPs possess higher magnetic moment when the Ni atoms aggregated at core region of CSNPs, while having lower magnetic moment when the Ni atoms segregate on surface region. The change of the Cu atom location in CSNPs has a weak effect on the total magnetic moment. Our findings provide useful insights for the design of bimetallic core–shell catalysts.

  10. 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

  11. Magnetic properties of mixed spin (1, 3/2) Ising nanoparticles with core–shell structure

    International Nuclear Information System (INIS)

    Deviren, Bayram; Şener, Yunus

    2015-01-01

    The magnetic properties of mixed spin-1 and spin-3/2 Ising nanoparticles with core/shell structure are studied by using the effective-field theory with correlations. We investigate the thermal variations of the core, shell and total magnetizations and the Q-, R-, P-, S-, N- and L-types of compensation behavior in Néel classification nomenclature exists in the system. The effects of the crystal-field, core and shell interactions and interface coupling, on the phase diagrams are investigated in detail and the obtained phase diagrams are presented in three different planes. The system exhibits both second- and first-order phase transitions besides tricritical point, double critical end point, triple point and critical end point depending on the appropriate values of the interaction parameters. The system strongly affected by the surface situations and some characteristic phenomena are found depending on the ratio of the physical parameters in the surface shell and the core. - Highlights: • Magnetic properties of mixed spin (1, 3/2) Ising nanoparticles are investigated. • The system exhibits tricritical, double critical end, triple, critical end points. • Q-, R-, P-, S-, N- and L-types of compensation behavior are found. • Some characteristic phenomena are found depending on the interaction parameters. • Effects of crystal-field and bilinear interactions on the system are examined

  12. Magnetic properties of mixed spin (1, 3/2) Ising nanoparticles with core–shell structure

    Energy Technology Data Exchange (ETDEWEB)

    Deviren, Bayram, E-mail: bayram.deviren@nevsehir.edu.tr [Department of Physics, Nevsehir Hacı Bektaş Veli University, 50300 Nevşehir (Turkey); Şener, Yunus [Institute of Science, Department of Physics, Nevsehir Hacı Bektaş Veli University, 50300 Nevşehir (Turkey)

    2015-07-15

    The magnetic properties of mixed spin-1 and spin-3/2 Ising nanoparticles with core/shell structure are studied by using the effective-field theory with correlations. We investigate the thermal variations of the core, shell and total magnetizations and the Q-, R-, P-, S-, N- and L-types of compensation behavior in Néel classification nomenclature exists in the system. The effects of the crystal-field, core and shell interactions and interface coupling, on the phase diagrams are investigated in detail and the obtained phase diagrams are presented in three different planes. The system exhibits both second- and first-order phase transitions besides tricritical point, double critical end point, triple point and critical end point depending on the appropriate values of the interaction parameters. The system strongly affected by the surface situations and some characteristic phenomena are found depending on the ratio of the physical parameters in the surface shell and the core. - Highlights: • Magnetic properties of mixed spin (1, 3/2) Ising nanoparticles are investigated. • The system exhibits tricritical, double critical end, triple, critical end points. • Q-, R-, P-, S-, N- and L-types of compensation behavior are found. • Some characteristic phenomena are found depending on the interaction parameters. • Effects of crystal-field and bilinear interactions on the system are examined.

  13. Shell structure from N=Z (100Sn) to N>>Z (78Ni)

    International Nuclear Information System (INIS)

    Grawe, H.

    2003-01-01

    The shell structure of 100 Sn shows striking resemblance to 56 Ni one major shell below. Large-scale shell model calculations employing realistic interactions derived from effective NN potentials and allowing for up to 4p4h excitations of the 100 Sn core account very well for the spectroscopy of key neighbours 102,103 Sn, 98 Cd and 94 Ag, as inferred from level energies, isomerism, E2 strengths and Gamow-Teller (GT) decay of high-spin states. Recent β- decay studies of 101-104 Sn using the sulphurisation ISOL technique open the perspective to study the 100 Sn GT resonance. At N>>Z the persistence of the N=50 and the weakness of the N=40 shells are traced back to the monopole interaction in S=0 proton-neutron (πν) pairs of nucleons, a scenario which can be generalised to account for the new N=6,16(14),34(32) magicity in light neutron-rich nuclei. (orig.)

  14. Structural performance of a multipurpose canister shell for HLNW under normal handling conditions

    International Nuclear Information System (INIS)

    Ladkany, S.G.; Rajagopalan, R.

    1994-01-01

    A Multipurpose Canister (MPC) is analyzed for critical stresses that occur during normal handling conditions and accidental scenarios. Linear and Non-linear Finite Element Analysis is performed and the stresses at various critical locations in the MPC and its weldments are studied extensively. Progressive failure analysis of the MPC's groove and fillet welds, is presented. The structural response of the MPC to dynamic lifting loads, to loads resulting from an accidental slippage of a crane cable carrying the MPC, and from the impact between two canisters, is evaluated. Nonlinear structural analysis is used in the evaluation of the local buckling and the ultimate failure phenomena in the shell when the steel is in the strain hardening state during impact. Results make a case for increasing the thickness of the shell and all the welds

  15. Nonobservable nature of the nuclear shell structure: Meaning, illustrations, and consequences

    Science.gov (United States)

    Duguet, T.; Hergert, H.; Holt, J. D.; Somà, V.

    2015-09-01

    Background: The concept of single-nucleon shells constitutes a basic pillar of our understanding of nuclear structure. Effective single-particle energies (ESPEs) introduced by French [Proceedings of the International School of Physics "Enrico Fermi," Course XXXVI, Varenna 1965, edited by C. Bloch (Academic Press, New York, 1966)] and Baranger [Nucl. Phys. A 149, 225 (1970), 10.1016/0375-9474(70)90692-5] represent the most appropriate tool to relate many-body observables to a single-nucleon shell structure. As briefly discussed in Duguet and Hagen [Phys. Rev. C 85, 034330 (2012), 10.1103/PhysRevC.85.034330], the dependence of ESPEs on one-nucleon transfer probability matrices makes them purely theoretical quantities that "run" with the nonobservable resolution scale λ employed in the calculation. Purpose: Given that ESPEs provide a way to interpret the many-body problem in terms of simpler theoretical ingredients, the goal is to specify the terms, i.e., the exact sense and conditions, in which this interpretation can be conducted meaningfully. Methods: While the nuclear shell structure is both scale and scheme dependent, the present study focuses on the former. A detailed discussion is provided to illustrate the scale (in)dependence of observables and nonobservables and the reasons why ESPEs, i.e., the shell structure, belong to the latter category. State-of-the-art multireference in-medium similarity renormalization group and self-consistent Gorkov Green's function many-body calculations are employed to corroborate the formal analysis. This is done by comparing the behavior of several observables and of nonobservable ESPEs (and spectroscopic factors) under (quasi) unitary similarity renormalization group transformations of the Hamiltonian parametrized by the resolution scale λ . Results: The formal proofs are confirmed by the results of ab initio many-body calculations in their current stage of implementation. In practice, the unitarity of the similarity

  16. Structure of neutron-rich nuclei around the N = 50 shell-gap closure

    Science.gov (United States)

    Faul, T.; Duchêne, G.; Thomas, J.-C.; Nowacki, F.; Huyse, M.; Van Duppen, P.

    2010-04-01

    The structure of neutron-rich nuclei in the vicinity of 78Ni have been investigated via the β-decay of 71,73,75Cu isotopes (ISOLDE, CERN). Experimental results have been compared with shell-model calculations performed with the ANTOINE code using a large (2p3/21f5/22p1/21g9/2) valence space and a 56/28Ni28 core.

  17. On the absence of an α-nucleus structure in a two-centre shell model

    International Nuclear Information System (INIS)

    Gupta, R.K.; Sharma, M.K.; Antonenko, N.V.; Scheid, W.

    1999-01-01

    The two-centre shell model, used within the Strutinsky macro-microscopic method, is a valid prescription for calculating adiabatic or diabatic potential energy surfaces. It is shown, however, that this model does not contain the appropriate α-nucleus structure effects, very much required for collisions between light nuclei. A possible way to incorporate such effects is suggested. (author). Letter-to-the-editor

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

    Science.gov (United States)

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

    2009-03-01

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

  19. Design of cryogenic tanks for space vehicles shell structures analytical modeling

    Science.gov (United States)

    Copper, Charles; Mccarthy, K.; Pilkey, W. D.; Haviland, J. K.

    1991-01-01

    The initial objective was to study the use of superplastically formed corrugated hat section stringers and frames in place of integrally machined stringers over separate frames for the tanks of large launch vehicles subjected to high buckling loads. The ALS was used as an example. The objective of the follow-on project was to study methods of designing shell structures subjected to severe combinations of structural loads and thermal gradients, with emphasis on new combinations of structural arrangements and materials. Typical applications would be to fuselage sections of high speed civil transports and to cryogenic tanks on the National Aerospace Plane.

  20. The negative temperature coefficient resistivities of Ag2S-Ag core–shell structures

    International Nuclear Information System (INIS)

    Yu, Mingming; Liu, Dongzhi; Li, Wei; Zhou, Xueqin

    2014-01-01

    In this paper, the conductivity of silver nanoparticle films protected by 3-mercaptopropionic acid (Ag/MPA) has been investigated. When the nanoparticles were annealed in air at 200 °C, they converted to stable Ag 2 S-Ag core–shell structures. The mechanism for the formation of the Ag 2 S-Ag core–shell structures along with the compositional changes and the microstructural evolution of the Ag/MPA nanoparticles during the annealing process are discussed. It is proposed that the Ag 2 S-Ag core–shell structure was formed through a solid-state reduction reaction, in which the Ag + ions coming from Ag 2 S were reduced by sulfonate species and sulfur ions. The final Ag 2 S-Ag films display an exponentially decreased resistivity with increasing temperature from 25 to 170 °C. The negative temperature coefficient resistivity of Ag 2 S-Ag films can be adjusted by changing the S/Ag molar ratio used for the synthesis of the Ag/MPA nanoparticles, paving the way for the preparation of negative temperature-coefficient thermistors via printing technology for use in the electronics.

  1. Preparation of TiC/W core–shell structured powders by one-step activation and chemical reduction process

    International Nuclear Information System (INIS)

    Ding, Xiao-Yu; Luo, Lai-Ma; Huang, Li-Mei; Luo, Guang-Nan; Zhu, Xiao-Yong; Cheng, Ji-Gui; Wu, Yu-Cheng

    2015-01-01

    Highlights: • A novel wet chemical method was used to prepare TiC/W core–shell structure powders. • TiC nanoparticles were well-encapsulated by W shells. • TiC phase was present in the interior of tungsten grains. - Abstract: In the present study, one-step activation and chemical reduction process as a novel wet-chemical route was performed for the preparation of TiC/W core–shell structured ultra-fine powders. The XRD, FE-SEM, TEM and EDS results demonstrated that the as-synthesized powders are of high purity and uniform with a diameter of approximately 500 nm. It is also found that the TiC nanoparticles were well-encapsulated by W shells. Such a unique process suggests a new method for preparing X/W (X refers the water-insoluble nanoparticles) core–shell nanoparticles with different cores

  2. Rapid Synthesis and Formation Mechanism of Core-Shell-Structured La-Doped SrTiO3 with a Nb-Doped Shell

    Directory of Open Access Journals (Sweden)

    Nam-Hee Park

    2015-07-01

    Full Text Available To provide a convenient and practical synthesis process for metal ion doping on the surface of nanoparticles in an assembled nanostructure, core-shell-structured La-doped SrTiO3 nanocubes with a Nb-doped surface layer were synthesized via a rapid synthesis combining a rapid sol-precipitation and hydrothermal process. The La-doped SrTiO3 nanocubes were formed at room temperature by a rapid dissolution of NaOH pellets during the rapid sol-precipitation process, and the Nb-doped surface (shell along with Nb-rich edges formed on the core nanocubes via the hydrothermal process. The formation mechanism of the core-shell-structured nanocubes and their shape evolution as a function of the Nb doping level were investigated. The synthesized core-shell-structured nanocubes could be arranged face-to-face on a SiO2/Si substrate by a slow evaporation process, and this nanostructured 10 μm thick thin film showed a smooth surface.

  3. Damage detection strategies for aircraft shell-like structures based on propagation guided elastic waves

    International Nuclear Information System (INIS)

    Zak, A; Ostachowicz, W; Krawczuk, M

    2011-01-01

    Damage of aircraft structural elements in any form always present high risks. Failures of these elements can be caused by various reasons including material fatigue or impact leading to damage initiation and growth. Detection of these failures at their earliest stage of development, estimation of their size and location, are one of the most crucial factors for each damage detection method. Structural health monitoring strategies based on propagation of guided elastic waves in structures and wave interaction with damage related discontinuities are very promising tools that offer not only damage detection capabilities, but are also meant to provide precise information about the state of the structures and their remaining lifetime. Because of that various techniques are employed to simulate and mimic the wave-discontinuity interactions. The use of various types of sensors, their networks together with sophisticated contactless measuring techniques are investigated both numerically and experimentally. Certain results of numerical simulations obtained by the use of the spectral finite element method are presented by the authors and related with propagation of guided elastic waves in shell-type aircraft structures. Two types of structures are considered: flat 2D panels with or without stiffeners and 3D shell structures. The applicability of two different damage detection approaches is evaluated in order to detect and localise damage in these structures. Selected results related with the use of laser scanning vibrometry are also presented and discussed by the authors.

  4. Optical and structural investigation of ZnO@ZnS core–shell nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Flores, Efracio Mamani; Raubach, Cristiane W.; Gouvea, Rogério [CCAF, Instituto de Física e Matemática (IFM), Departamento de Física, Universidade Federal de Pelotas, Campus Capão do Leão PO Box 354, CEP: 96010970, Pelotas, RS (Brazil); Longo, Elson [INCTMN-UNESP, Universidade Estadual Paulista, P.O. Box 355, Araraquara 14801-907, SP (Brazil); Cava, Sergio [CCAF, Centro de Desenvolvimento Tecnológico, Universidade Federal de Pelotas, Rua Félix da Cunha 809, Pelotas, RS (Brazil); Moreira, Mário L., E-mail: mlucio3001@gmail.com [CCAF, Instituto de Física e Matemática (IFM), Departamento de Física, Universidade Federal de Pelotas, Campus Capão do Leão PO Box 354, CEP: 96010970, Pelotas, RS (Brazil)

    2016-04-15

    In the present work, are reported the experimental study of ZnO@ZnS core–shell synthesised by a microwave-assisted solvothermal (MAS) method. Some synthesis parameters such as, time, precursor concentration and temperature were fixed. In order to investigate the effect of growing shell on the structural and optical properties, the samples were grown with two different solvent (water or ethylene glycol). The characterizations were performed by X-ray diffraction, absorption spectroscopy in the UV–vis range, scanning electron microscopy, and photoluminescence spectroscopy. The results show that both ZnO and ZnS diffractions are present for all samples, however the crystallinity degree of ZnS shell are too low. The better decorations of ZnS (shell) on the ZnO (core) are obtained for ethylene glycol (EG) solvent, which is verified through FE-SEM images of ZnO@ZnS (EG). On the other hand, non morphological solvent dependence was observed for ZnO multi-wires. Also the luminescent emission for decorated system in water were more intense and leads to form a type-II band alignment for ZnO@ZnS core–shell system. - Highlights: • Obtation of ZnO@ZnS decorated systens using different solvents by MAS methodology. • Growth solvent dependence of hexagonal and cubic phases for ZnS. • Potential application of ZnO@ZnS decorated nanostructures as replacement material for solar cells. • Control over band alignment between ZnO and ZnS.

  5. Yolk-shell structured composite for fast and selective lithium ion sieving.

    Science.gov (United States)

    Li, Na; Lu, Deli; Zhang, Jinlong; Wang, Lingzhi

    2018-06-15

    Yolk-shell structured C@Li 4 Ti 5 O 12 microspheres composed of carbon core (ca. 500 nm) and sea urchin-like Li 4 Ti 5 O 12 shell (ca. 400-500 nm) are formed by hydrothermally treating the core-shell structured C@TiO 2 in the EtOH/H 2 O solution of LiOH and calcining it in N 2 atmosphere. Yolk-shell structured TiO 2 -type lithium ion sieve is further transformed from C@Li 4 Ti 5 O 12 through the acid treatment, which have a high specific surface area of 201.74 m 2 /g. The composite shows adsorption capacity towards Li + proportional to the pH value in the range of 7-13. The adsorption reaches equilibrium within 2 h with a high equilibrium adsorption capacity of 28.46 mg/g under alkaline conditions, which is ca. 8 times the value of ordinary TiO 2 lithium ion sieve with comparable size and surface area, demonstrating the enhanced adsorption is attributed to the generation of more accessible surficial voids by replacing internal part with light carbon core. The adsorption follows Freundlich and pseudo-second-order kinetic models with a high rate constant of 0.015 g/(mg·min). The selective adsorption to Li + is verified in the presence of K + , Na + , Ca 2+ and Mg 2+ . Copyright © 2018 Elsevier Inc. All rights reserved.

  6. Controllable dielectric and electrical performance of polymer composites with novel core/shell-structured conductive particles through biomimetic method

    International Nuclear Information System (INIS)

    Yang, Dan; Tian, Ming; Wang, Wencai; Li, Dongdong; Li, Runyuan; Liu, Haoliang; Zhang, Liqun

    2013-01-01

    Highlights: ► Conductive core/shell-structured particles were synthesized by biomimetic method. ► These particles with silica/poly(dopamine)/silver core and poly(dopamine) shell. ► Dielectric composites were prepared with resulted particles and silicone elastomer. ► The dielectric properties of the composites can be controlled by shell thickness. ► This biomimetic method is simple, nontoxic, efficient and easy to control. - Abstract: Novel silica/poly(dopamine)/silver (from inner to outer) (denoted as SiO 2 /PDA/Ag) conductive micro-particles were first synthesized by biomimetic poly(dopamine) coating. These micro-particles were then coated with a poly(dopamine) layer to form core/shell-structured particles, with silica/poly(dopamine)/silver core and poly(dopamine) shell (denoted as SiO 2 /PDA/Ag/PDA). This multilayer core/shell micro-particles were confirmed by scanning electron microscopy, X-ray photoelectron spectroscopy, X-ray diffraction, and transmission electron microscope. Polymer composites were then prepared by mechanical blending of poly(dimethyl siloxane) and the core/shell-structured particles. It was found that the silver layer and the poly(dopamine) shell had good adhesion with substrate and they kept intact even under violent shearing stress during mechanical mixing. The effect of the thickness of outermost poly(dopamine) shell as well as the loading amount of this filler on the dielectric and electrical properties of the composites was further studied. The results showed that the dielectric constant, dielectric loss, and conductivity of the composites decreased with increasing shell thickness (10–53 nm) at the same loading level. And the maximal dielectric constant of composites was achieved in the composites filled with SiO 2 /PDA/Ag/PDA (with 10–15 nm PDA shell) particles, which was much larger than that of the composite filled with SiO 2 /PDA/Ag particles without insulative PDA shell. At the same time, the composites can change

  7. The impact of core-shell nanotube structures on fracture in ceramic nanocomposites

    International Nuclear Information System (INIS)

    Liang, Xin; Yang, Yingchao; Lou, Jun; Sheldon, Brian W.

    2017-01-01

    Multi-wall carbon nanotubes (MWCNTs) can be used to create ceramic nanocomposites with improved fracture toughness. In the present work, atomic layer deposition (ALD) was employed to deposit thin oxide layers on MWCNTs. These core-shell structures were then used to create nanocomposites by using a polymer derived ceramic (PDC) to produce the matrix. Variations in both the initial MWCNT structure and the oxide layers led to substantial differences in fiber-pullout behavior. Single tube pullout tests also showed that the oxide coatings led to stronger bonding with the ceramic matrix. With high defect density MWCNTs, this led to shorter pull-out lengths which is consistent with the conventional understanding of fracture in ceramic matrix composites. However, with low defect density MWCNTs longer pullout lengths were observed with the oxide layers. To interpret the different trends that were observed, we believe that the ALD coatings should not be viewed simply as a means of altering the interfacial properties. Instead, the coated MWCNTs should be viewed as more complex core-shell fibers where both interface and internal properties can be controlled with the ALD layers. - Graphical abstract: Fracture properties of core-shell nanotubes reinforced ceramic nanocomposites.

  8. TiN/VN composites with core/shell structure for supercapacitors

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Shanmu; Chen, Xiao [Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, No. 189 Songling Road, Qingdao 266101 (China); Gu, Lin [WPI Advanced Institute for Materials Research, Tohoku University, Sendai 9808577 (Japan); Zhou, Xinhong [Qingdao University of Science and Technology, Qingdao 266101 (China); Wang, Haibo; Liu, Zhihong; Han, Pengxian; Yao, Jianhua; Wang, Li [Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, No. 189 Songling Road, Qingdao 266101 (China); Cui, Guanglei, E-mail: cuigl@qibebt.ac.cn [Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, No. 189 Songling Road, Qingdao 266101 (China); Chen, Liquan [Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, No. 189 Songling Road, Qingdao 266101 (China); Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China)

    2011-06-15

    Research highlights: {yields} Vanadium and titanium nitride nanocomposite with core-shell structure was prepared. {yields} TiN/VN composites with different V:Ti molar ratios were obtained. {yields} TiN/VN composites can provide promising electronic conductivity and favorable capacity storage. -- Abstract: TiN/VN core-shell composites are prepared by a two-step strategy involving coating of commercial TiN nanoparticles with V{sub 2}O{sub 5}.nH{sub 2}O sols followed by ammonia reduction. The highest specific capacitance of 170 F g{sup -1} is obtained when scanned at 2 mV s{sup -1} and a promising rate capacity performance is maintained at higher voltage sweep rates. These results indicate that these composites with good electronic conductivity can deliver a favorable capacity performance.

  9. Charge radii of magnesium isotopes by laser spectroscopy a structural study over the $sd$ shell

    CERN Multimedia

    Schug, M; Krieger, A R

    We propose to study the evolution of nuclear sizes and shapes over the magnesium chain by measuring the root-mean-square charge radii of $^{21 - 32}$Mg, essentially covering the entire $\\textit{sd}$ shell. Our goal is to detect the structural changes, which in the neutron-deficient isotopes may originate from clustering, in a way similar to neon, and on the neutron-rich side would characterize the transition to the "island of inversion". We will combine, for the first time, the sensitive $\\beta$-detection technique with traditional fluorescence spectroscopy for isotope-shift measurements and in such a way gain access to the exotic species near the ${N}$ = 8 and ${N}$ = 20 shell closures.

  10. Experimental and numerical modelling of ductile crack propagation in large-scale shell structures

    DEFF Research Database (Denmark)

    Simonsen, Bo Cerup; Törnquist, R.

    2004-01-01

    plastic and controlled conditions. The test specimen can be deformed either in combined in-plane bending and extension or in pure extension. Experimental results are described for 5 and 10 mm thick aluminium and steel plates. By performing an inverse finite-element analysis of the experimental results......This paper presents a combined experimental-numerical procedure for development and calibration of macroscopic crack propagation criteria in large-scale shell structures. A novel experimental set-up is described in which a mode-I crack can be driven 400 mm through a 20(+) mm thick plate under fully...... for steel and aluminium plates, mainly as curves showing the critical element deformation versus the shell element size. These derived crack propagation criteria are then validated against a separate set of experiments considering centre crack specimens (CCS) which have a different crack-tip constraint...

  11. Stress analysis of partial sphere used for bottom shell of off-shore structure

    International Nuclear Information System (INIS)

    Nishimaki, Ko; Matsumoto, Kohei; Hori, Tohru; Takeshita, Haruyuki; Iwata, Setsuo

    1976-01-01

    In the near future, various huge off-shore structures will be constructed. Concrete shall become a leading material in the structures, owing to its versatile properties. One of the limitations of concrete is its low tensile strength. The problem of low tensile strength of concrete is dealt with in main by two different methods: by applying prestressing and by designing the structural configuration so that no tensile stresses appear. In the paper, the authors discuss the application of partially spherical shell to huge off-shore structures. Structural analysis by using the finite element method were done in order to investigate the feasibility of the structure. The results were arranged as to certain parameters to derive design charts by which the stresses of check points can be presumed. Optimum shape is also discussed. (auth.)

  12. Intrinsic hierarchical structural imperfections in a natural ceramic of bivalve shell with distinctly graded properties.

    Science.gov (United States)

    Jiao, Da; Liu, Zengqian; Zhang, Zhenjun; Zhang, Zhefeng

    2015-07-22

    Despite the extensive investigation on the structure of natural biological materials, insufficient attention has been paid to the structural imperfections by which the mechanical properties of synthetic materials are dominated. In this study, the structure of bivalve Saxidomus purpuratus shell has been systematically characterized quantitatively on multiple length scales from millimeter to sub-nanometer. It is revealed that hierarchical imperfections are intrinsically involved in the crossed-lamellar structure of the shell despite its periodically packed platelets. In particular, various favorable characters which are always pursued in synthetic materials, e.g. nanotwins and low-angle misorientations, have been incorporated herein. The possible contributions of these imperfections to mechanical properties are further discussed. It is suggested that the imperfections may serve as structural adaptations, rather than detrimental defects in the real sense, to help improve the mechanical properties of natural biological materials. This study may aid in understanding the optimizing strategies of structure and properties designed by nature, and accordingly, provide inspiration for the design of synthetic materials.

  13. Hydrophilic Solvation Dominates the Terahertz Fingerprint of Amino Acids in Water.

    Science.gov (United States)

    Esser, Alexander; Forbert, Harald; Sebastiani, Federico; Schwaab, Gerhard; Havenith, Martina; Marx, Dominik

    2018-02-01

    Spectroscopy in the terahertz frequency regime is a sensitive tool to probe solvation-induced effects in aqueous solutions. Yet, a systematic understanding of spectral lineshapes as a result of distinct solvation contributions remains terra incognita. We demonstrate that modularization of amino acids in terms of functional groups allows us to compute their distinct contributions to the total terahertz response. Introducing the molecular cross-correlation analysis method provides unique access to these site-specific contributions. Equivalent groups in different amino acids lead to look-alike spectral contributions, whereas side chains cause characteristic but additive complexities. Specifically, hydrophilic solvation of the zwitterionic groups in valine and glycine leads to similar terahertz responses which are fully decoupled from the side chain. The terahertz response due to H-bonding within the large hydrophobic solvation shell of valine turns out to be nearly indistinguishable from that in bulk water in direct comparison to the changes imposed by the charged functional groups that form strong H-bonds with their hydration shells. Thus, the hydrophilic groups and their solvation shells dominate the terahertz absorption difference, while on the same intensity scale, the influence of hydrophobic water can be neglected.

  14. Ionic association and solvation in solutions of magnesium and nickel perchlorates in acetonitrile

    Science.gov (United States)

    Kalugin, O. N.; Agieienko, V. N.; Otroshko, N. A.; Moroz, V. V.

    2009-02-01

    The paper presents the conductometric data on solutions of Mg(ClO4)2 and Ni(ClO4)2 in acetonitrile over the temperature ranges 5-55°C for Mg(ClO4)2 and 25-75°C for Ni(ClO4)2. The extended Lee-Wheaton equation for unsymmetrical electrolytes was used to determine the limiting equivalent conductivities of the Mg2+, Ni2+, and ClO{4/-} ions and first-step ionic association constants with the formation of [KtClO4]+ ion pairs. Lower ionic association constants for Ni(ClO4)2 compared with Mg(ClO4)2 were a consequence of stronger non-Coulomb repulsion in the formation of [KtClO4]+ ion pairs because of the formation of a firmer solvation shell by the nickel compared with magnesium cation. The structure-dynamic parameter of ionic solvation was estimated. It was found that spatial-time correlations in the nearest environment of ions increased in the series ClO{4/-} > Mg2+ > Ni2+.

  15. Core-shell structure of Miglyol/poly(D,L-lactide)/Poloxamer nanocapsules studied by small-angle neutron scattering.

    Science.gov (United States)

    Rübe, Andrea; Hause, Gerd; Mäder, Karsten; Kohlbrecher, Joachim

    2005-10-03

    The contrast variation technique in small angle neutron scattering (SANS) was used to investigate the inner structure of nanocapsules on the example of poly(D,L-lactide) (PLA) nanocapsules. The determination of the PLA and Poloxamer shell thickness was the focus of this study. Highest sensitivity on the inner structure of the nanocapsules was obtained when the scattering length density of the solvent was varied between the one of the Miglyol core and the PLA shell. According to the fit data the PLA shell thickness was 9.8 nm. The z-averaged radius determined by SANS experiments correlated well with dynamic light scattering (DLS) results, although DLS values were systematically slightly higher than the ones measured by SANS. This could be explained by taking into account the influence of Poloxamer attached to the nanocapsules surface. For a refined fit model with a second shell consisting of Poloxamer, SANS values and DLS values fitted well with each other. The characterization method presented here is significant because detailed insights into the nanocapsule and the Poloxamer shell were gained for the first time. This method could be used to develop strategies for the optimization of the shell properties concerning controlled release and to study changes in the shell structure during degradation processes.

  16. Isostructural solid-solid phase transition in monolayers of soft core-shell particles at fluid interfaces: structure and mechanics.

    Science.gov (United States)

    Rey, Marcel; Fernández-Rodríguez, Miguel Ángel; Steinacher, Mathias; Scheidegger, Laura; Geisel, Karen; Richtering, Walter; Squires, Todd M; Isa, Lucio

    2016-04-21

    We have studied the complete two-dimensional phase diagram of a core-shell microgel-laden fluid interface by synchronizing its compression with the deposition of the interfacial monolayer. Applying a new protocol, different positions on the substrate correspond to different values of the monolayer surface pressure and specific area. Analyzing the microstructure of the deposited monolayers, we discovered an isostructural solid-solid phase transition between two crystalline phases with the same hexagonal symmetry, but with two different lattice constants. The two phases corresponded to shell-shell and core-core inter-particle contacts, respectively; with increasing surface pressure the former mechanically failed enabling the particle cores to come into contact. In the phase-transition region, clusters of particles in core-core contacts nucleate, melting the surrounding shell-shell crystal, until the whole monolayer moves into the second phase. We furthermore measured the interfacial rheology of the monolayers as a function of the surface pressure using an interfacial microdisk rheometer. The interfaces always showed a strong elastic response, with a dip in the shear elastic modulus in correspondence with the melting of the shell-shell phase, followed by a steep increase upon the formation of a percolating network of the core-core contacts. These results demonstrate that the core-shell nature of the particles leads to a rich mechanical and structural behavior that can be externally tuned by compressing the interface, indicating new routes for applications, e.g. in surface patterning or emulsion stabilization.

  17. Order and correlation contributions to the entropy of hydrophobic solvation

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Maoyuan; Besford, Quinn Alexander; Mulvaney, Thomas; Gray-Weale, Angus, E-mail: gusgw@gusgw.net [School of Chemistry, The University of Melbourne, Victoria 3010 (Australia)

    2015-03-21

    The entropy of hydrophobic solvation has been explained as the result of ordered solvation structures, of hydrogen bonds, of the small size of the water molecule, of dispersion forces, and of solvent density fluctuations. We report a new approach to the calculation of the entropy of hydrophobic solvation, along with tests of and comparisons to several other methods. The methods are assessed in the light of the available thermodynamic and spectroscopic information on the effects of temperature on hydrophobic solvation. Five model hydrophobes in SPC/E water give benchmark solvation entropies via Widom’s test-particle insertion method, and other methods and models are tested against these particle-insertion results. Entropies associated with distributions of tetrahedral order, of electric field, and of solvent dipole orientations are examined. We find these contributions are small compared to the benchmark particle-insertion entropy. Competitive with or better than other theories in accuracy, but with no free parameters, is the new estimate of the entropy contributed by correlations between dipole moments. Dipole correlations account for most of the hydrophobic solvation entropy for all models studied and capture the distinctive temperature dependence seen in thermodynamic and spectroscopic experiments. Entropies based on pair and many-body correlations in number density approach the correct magnitudes but fail to describe temperature and size dependences, respectively. Hydrogen-bond definitions and free energies that best reproduce entropies from simulations are reported, but it is difficult to choose one hydrogen bond model that fits a variety of experiments. The use of information theory, scaled-particle theory, and related methods is discussed briefly. Our results provide a test of the Frank-Evans hypothesis that the negative solvation entropy is due to structured water near the solute, complement the spectroscopic detection of that solvation structure by

  18. Solvation of decane and benzene in mixtures of 1-octanol and N, N-dimethylformamide

    Science.gov (United States)

    Kustov, A. V.; Smirnova, N. L.

    2016-09-01

    The heats of dissolution of decane and benzene in a model system of octanol-1 (OctOH) and N, N-dimethylformamide (DMF) at 308 K are measured using a variable temperature calorimeter equipped with an isothermal shell. Standard enthalpies are determined and standard heat capacities of dissolution in the temperature range of 298-318 K are calculated using data obtained in [1, 2]. The state of hydrocarbon molecules in a binary mixture is studied in terms of the enhanced coordination model (ECM). Benzene is shown to be preferentially solvated by DMF over the range of physiological temperatures. The solvation shell of decane is found to be strongly enriched with 1-octanol. It is obvious that although both hydrocarbons are nonpolar, the presence of the aromatic π-system in benzene leads to drastic differences in their solvation in a lipid-protein medium.

  19. Electronic structure and intersubband magnetoabsorption spectra of CdSe/CdS core-shell nanowires

    Science.gov (United States)

    Xiong, Wen

    2016-10-01

    The electronic structures of CdSe/CdS core-shell nanowires are calculated based on the effective-mass theory, and it is found that the hole states in CdSe/CdS core-shell nanowires are strongly mixed, which are very different from the hole states in CdSe or CdS nanowires. In addition, we find the three highest hole states at the Γ point are almost localized in the CdSe core and the energies of the hole states in CdSe/CdS core-shell nanowires can be enhanced greatly when the core radius Rc increases and the total radius R is fixed. The degenerate hole states are split by the magnetic field, and the split energies will increase when |Jh | increases from 1/2 to 7/2, while they are almost not influenced by the change of the core radius Rc. The absorption spectra of CdSe/CdS core-shell nanowires at the Γ point are also studied in the magnetic field when the temperature T is considered, and we find there are only two peaks will arise if the core radius Rc and the temperature T increase. The intensity of each optical absorption can be considerably enhanced by increasing the core radius Rc when the temperature T is fixed, it is due to the increase of their optical transition matrix element. Meanwhile, the intensity of each optical absorption can be decreased when the temperature T increases and the core radius Rc is fixed, and this is because the Fermi-Dirac distribution function of the corresponding hole states will increase as the increase of the temperature T.

  20. Wrinkling of Pressurized Elastic Shells

    KAUST Repository

    Vella, Dominic; Ajdari, Amin; Vaziri, Ashkan; Boudaoud, Arezki

    2011-01-01

    We study the formation of localized structures formed by the point loading of an internally pressurized elastic shell. While unpressurized shells (such as a ping-pong ball) buckle into polygonal structures, we show that pressurized shells

  1. Chemical Structure, Ensemble and Single-Particle Spectroscopy of Thick-Shell InP-ZnSe Quantum Dots.

    Science.gov (United States)

    Reid, Kemar R; McBride, James R; Freymeyer, Nathaniel J; Thal, Lucas B; Rosenthal, Sandra J

    2018-02-14

    Thick-shell (>5 nm) InP-ZnSe colloidal quantum dots (QDs) grown by a continuous-injection shell growth process are reported. The growth of a thick crystalline shell is attributed to the high temperature of the growth process and the relatively low lattice mismatch between the InP core and ZnSe shell. In addition to a narrow ensemble photoluminescence (PL) line-width (∼40 nm), ensemble and single-particle emission dynamics measurements indicate that blinking and Auger recombination are reduced in these heterostructures. More specifically, high single-dot ON-times (>95%) were obtained for the core-shell QDs, and measured ensemble biexciton lifetimes, τ 2x ∼ 540 ps, represent a 7-fold increase compared to InP-ZnS QDs. Further, high-resolution energy dispersive X-ray (EDX) chemical maps directly show for the first time significant incorporation of indium into the shell of the InP-ZnSe QDs. Examination of the atomic structure of the thick-shell QDs by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) reveals structural defects in subpopulations of particles that may mitigate PL efficiencies (∼40% in ensemble), providing insight toward further synthetic refinement. These InP-ZnSe heterostructures represent progress toward fully cadmium-free QDs with superior photophysical properties important in biological labeling and other emission-based technologies.

  2. Degenerated shell element for geometrically nonlinear analysis of thin-walled piezoelectric active structures

    International Nuclear Information System (INIS)

    Marinković, D; Köppe, H; Gabbert, U

    2008-01-01

    Active piezoelectric thin-walled structures, especially those with a notably higher membrane than bending stiffness, are susceptible to large rotations and transverse deflections. Recent investigations conducted by a number of researchers have shown that the predicted behavior of piezoelectric structures can be significantly influenced by the assumption of large displacements and rotations of the structure, thus demanding a geometrically nonlinear formulation in order to investigate it. This paper offers a degenerated shell element and a simplified formulation that relies on small incremental steps for the geometrically nonlinear analysis of piezoelectric composite structures. A set of purely mechanical static cases is followed by a set of piezoelectric coupled static cases, both demonstrating the applicability of the proposed formulation

  3. Analysis of intelligent hinged shell structures: deployable deformation and shape memory effect

    Science.gov (United States)

    Shi, Guang-Hui; Yang, Qing-Sheng; He, X. Q.

    2013-12-01

    Shape memory polymers (SMPs) are a class of intelligent materials with the ability to recover their initial shape from a temporarily fixable state when subjected to external stimuli. In this work, the thermo-mechanical behavior of a deployable SMP-based hinged structure is modeled by the finite element method using a 3D constitutive model with shape memory effect. The influences of hinge structure parameters on the nonlinear loading process are investigated. The total shape memory of the processes the hinged structure goes through, including loading at high temperature, decreasing temperature with load carrying, unloading at low temperature and recovering the initial shape with increasing temperature, are illustrated. Numerical results show that the present constitutive theory and the finite element method can effectively predict the complicated thermo-mechanical deformation behavior and shape memory effect of SMP-based hinged shell structures.

  4. Analysis of intelligent hinged shell structures: deployable deformation and shape memory effect

    International Nuclear Information System (INIS)

    Shi, Guang-Hui; Yang, Qing-Sheng; He, X Q

    2013-01-01

    Shape memory polymers (SMPs) are a class of intelligent materials with the ability to recover their initial shape from a temporarily fixable state when subjected to external stimuli. In this work, the thermo-mechanical behavior of a deployable SMP-based hinged structure is modeled by the finite element method using a 3D constitutive model with shape memory effect. The influences of hinge structure parameters on the nonlinear loading process are investigated. The total shape memory of the processes the hinged structure goes through, including loading at high temperature, decreasing temperature with load carrying, unloading at low temperature and recovering the initial shape with increasing temperature, are illustrated. Numerical results show that the present constitutive theory and the finite element method can effectively predict the complicated thermo-mechanical deformation behavior and shape memory effect of SMP-based hinged shell structures. (paper)

  5. Hysteresis and compensation behaviors of mixed spin-2 and spin-1 hexagonal Ising nanowire core–shell structure

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Jabar, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Benyoussef, A. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Bahmad, L. [Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E.URAC 12, Université Mohammed V, Faculté des Sciences, B.P. 1014 Rabat (Morocco)

    2015-09-01

    The magnetic behaviors of a mixed spins (2-1) hexagonal Ising nanowire with core–shell structure are investigated by using the Monte Carlo simulations. The thermal magnetizations, the magnetic susceptibilities and the transition temperatures of core–shell are studied for different values of crystal field and exchange interactions. The thermal and magnetic hysteresis cycles are given for different values of the crystal field. - Highlights: • Critical temperature increase when exchange interaction increasing in core-shell. • Hysteresis loop areas decrease at above transition temperature. • Magnetic coercive field decrease when crystal field increasing. • Magnetic coercive field increase when exchange interaction increasing.

  6. Morphology and oxide shell structure of iron nanoparticles grown by sputter-gas-aggregation

    International Nuclear Information System (INIS)

    Wang, C M; Baer, D R; Amonette, J E; Engelhard, M H; Qiang, Y; Antony, J

    2007-01-01

    The crystal faceting planes and oxide coating structures of core-shell structured iron/iron-oxide nanoparticles synthesized by a sputter-gas-aggregation process were studied using transmission electron microscopy (TEM), electron diffraction and Wulff shape construction. The particles grown by this process and deposited on a support in a room temperature process have been compared with particles grown and deposited at high temperature as reported in the literature. It has been found that the Fe nanoparticles formed at RT are invariantly faceted on the {100} lattice planes and truncated by the {110} planes at different degrees. A substantial fraction of particles are confined only by the 6{100} planes (not truncated by the {110} planes); this contrasts with the Fe particles formed at high temperature (HT) for which a predominance of {110} planes has been reported. Furthermore, at RT no particle was identified to be only confined by the 12{110} planes, which is relatively common for the particles formed at HT. The Fe cubes defined by the 6{100} planes show a characteristic inward relaxation along the and directions and the reason for this behaviour is not fully understood. The oxide shell on the Fe{100} plane maintains an orientation relationship: Fe(001) parallel Fe 3 O 4 (001) and Fe[100] parallel Fe 3 O 4 [110], which is the same as the oxide formed on a bulk Fe(001) through thermal oxidation. Orientation of the oxide that forms on the Fe{110} facets differs from that on Fe{001}: therefore, properties of core-shell structured Fe nanoparticle faceted primarily with one type of lattice plane may be fully different from that faceted with another type of lattice plane

  7. Extended fine structure in the K-shell photoionization spectrum of Br2

    International Nuclear Information System (INIS)

    Dill, D.; Dehmer, J.L.

    1975-01-01

    The multiple-scattering approach to molecular wavefunctions in the electronic continuum has been used recently to elucidate the structure of the shape resonance just above threshold in the K-shell photoionization spectrum of N 2 . A similar calculation for Br 2 has yielded significantly different results, i.e., there is no shape resonance; appearing instead is a single resonance in the discrete spectrum, and the photoionization spectrum is found to oscillate with appreciable amplitude throughout the spectral range investigated, from threshold to 60 Ry

  8. Structural-performance testing of titanium-shell lead-matrix container MM2

    Energy Technology Data Exchange (ETDEWEB)

    Hosaluk, L. J.; Barrie, J. N.

    1992-05-15

    This report describes the hydrostatic structural-performance testing of a half-scale, titanium-shell, lead-matrix container (MM2) with a large, simulated volumetric casting defect. Mechancial behaviour of the container is assessed from extensive surface-strain measurements and post-test non-destructive and destructive examinations. Measured strain data are compared briefly with analytical results from a finite-element model of a previous test prototype, MM1, and with data generated by a finite-difference computer code. Finally, procedures are recommended for more detailed analytical modelling. (auth)

  9. Vibration test of spherical shell structure and replacing method into mathematical model

    International Nuclear Information System (INIS)

    Takayanagi, M.; Suzuki, S.; Okamura, T.; Haas, E.E.; Krutzik, N.J.

    1989-01-01

    To verify the beam-type and oval-type vibratory characteristics of a spherical shell structure, two test specimens were made and vibration tests were carried out. Results of these tests are compared with results of detailed analyses using 3-D FEM and 2-D axisymmetric FEM models. The analytical results of overall vibratory characteristics are in good agreement with the test results, has been found that the effect of the attached mass should be considered in evaluating local vibration. The replacing method into equivalent beam model is proposed

  10. Shell supports

    DEFF Research Database (Denmark)

    Almegaard, Henrik

    2004-01-01

    A new statical and conceptual model for membrane shell structures - the stringer system - has been found. The principle was first published at the IASS conference in Copenhagen (OHL91), and later the theory has been further developed (ALMO3)(ALMO4). From the analysis of the stringer model it can...... be concluded that all membrane shells can be described by a limited number of basic configurations of which quite a few have free edges....

  11. 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.

  12. Subscale and Full-Scale Testing of Buckling-Critical Launch Vehicle Shell Structures

    Science.gov (United States)

    Hilburger, Mark W.; Haynie, Waddy T.; Lovejoy, Andrew E.; Roberts, Michael G.; Norris, Jeffery P.; Waters, W. Allen; Herring, Helen M.

    2012-01-01

    New analysis-based shell buckling design factors (aka knockdown factors), along with associated design and analysis technologies, are being developed by NASA for the design of launch vehicle structures. Preliminary design studies indicate that implementation of these new knockdown factors can enable significant reductions in mass and mass-growth in these vehicles and can help mitigate some of NASA s launch vehicle development and performance risks by reducing the reliance on testing, providing high-fidelity estimates of structural performance, reliability, robustness, and enable increased payload capability. However, in order to validate any new analysis-based design data or methods, a series of carefully designed and executed structural tests are required at both the subscale and full-scale level. This paper describes recent buckling test efforts at NASA on two different orthogrid-stiffened metallic cylindrical shell test articles. One of the test articles was an 8-ft-diameter orthogrid-stiffened cylinder and was subjected to an axial compression load. The second test article was a 27.5-ft-diameter Space Shuttle External Tank-derived cylinder and was subjected to combined internal pressure and axial compression.

  13. Dye-Sensitized Solar Cells Based on TiO_2 Nanotube and Shelled Arrayed Structures

    International Nuclear Information System (INIS)

    Zhang, Jie; Kusumawati, Yuly; Pauporté, Thierry

    2016-01-01

    Anatase TiO_2 nanostructure arrays were synthetized starting from a template made of self-standing ZnO NWs prepared by an electrodeposition technique. By controlling the liquid phase deposition step, the obtained structures could be varied from free-standing nanotube (NT) arrays with controlled morphology to hierarchical spiky radiating core-shell rods. The nanotubes were made of assembled nanocrystals with an average size of 7–8 nm. The structures were investigated as n-type layers in DSSCs. The efficiency was enhanced for the core-shell layer and by starting with longer initial ZnO NW templates. The limitation of the cell efficiency was shown related to the specific surface area and dye loading. The cell functioning was in-depth investigated by electrochemical impedance spectroscopy over a large applied voltage range and compared to a cell based on a nanoparticle TO_2 mesoporous layer. A slow recombination rate was found. The enhancement of electron transport with nanocrystallite size explained the conductivity results. We also found that the prepared structures presented a high charge collection efficiency.

  14. A novel shell-structure cell microcarrier (SSCM) for cell transplantation and bone regeneration medicine.

    Science.gov (United States)

    Su, Kai; Gong, Yihong; Wang, Chunming; Wang, Dong-An

    2011-06-01

    The present study aims to develop a novel open and hollow shell-structure cell microcarrier (SSCM) to improve the anchorage-dependent cell (ADC) loading efficiency, increase the space for cell proliferation and tissue regeneration, and better propel its therapeutic effects. Gelatin particles were prepared with oil/water/oil (o/w/o) technique and modified by an adjustable surface crosslinking technique and subsequent release of uncrosslinked material. Optical microscopy and scanning electron microscopy (SEM) were utilized to observe the morphologies of the microcarriers. Cell loading tests were performed to evaluate the biocompatibilities and effect on osteogenesis of SSCM. SSCMs were successfully fabricated via the surface technique. The shell-structure could allow the cell to attach and grow on both outer and inner surface of sphere and provide adequate space for cell proliferation and extracellular matrix (ECM) secretion. The cell loading rate, proliferation rate and osteogenesis-related gene expressions on the SSCMs were higher than those on the spherical gelatin microcarriers. The outstanding performance of injectable SSCMs endowed with favorable micro-structure, desirable cytocompatibility and enhanced cell affinity makes them as a good choice as cell delivery vehicle for transplanting therapeutic cells towards the scope of tissue regeneration.

  15. 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)

  16. Core-shell SrTiO3/graphene structure by chemical vapor deposition for enhanced photocatalytic performance

    Science.gov (United States)

    He, Chenye; Bu, Xiuming; Yang, Siwei; He, Peng; Ding, Guqiao; Xie, Xiaoming

    2018-04-01

    Direct growth of high quality graphene on the surface of SrTiO3 (STO) was realized through chemical vapor deposition (CVD), to construct few-layer 'graphene shell' on every STO nanoparticle. The STO/graphene composite shows significantly enhanced UV light photocatalytic activity compared with the STO/rGO reference. Mechanism analysis confirms the role of special core-shell structure and chemical bond (Tisbnd C) for rapid interfacial electron transfer and effective electron-hole separation.

  17. Abacavir methanol 2.5-solvate

    Directory of Open Access Journals (Sweden)

    Phuong-Truc T. Pham

    2009-08-01

    Full Text Available The structure of abacavir (systematic name: {(1S,4R-4-[2-amino-6-(cyclopropylamino-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol, C14H18N6O·2.5CH3OH, consists of hydrogen-bonded ribbons which are further held together by additional hydrogen bonds involving the hydroxyl group and two N atoms on an adjacent purine. The asymmetric unit also contains 2.5 molecules of methanol solvate which were grossly disordered and were excluded using SQUEEZE subroutine in PLATON [Spek, (2009. Acta Cryst. D65, 148–155].

  18. Shell structure of natural rubber particles: evidence of chemical stratification by electrokinetics and cryo-TEM.

    Science.gov (United States)

    Rochette, Christophe N; Crassous, Jérôme J; Drechsler, Markus; Gaboriaud, Fabien; Eloy, Marie; de Gaudemaris, Benoît; Duval, Jérôme F L

    2013-11-26

    The interfacial structure of natural rubber (NR) colloids is investigated by means of cryogenic transmission electron microscopy (cryo-TEM) and electrokinetics over a broad range of KNO3 electrolyte concentrations (4-300 mM) and pH values (1-8). The asymptotic plateau value reached by NR electrophoretic mobility (μ) in the thin double layer limit supports the presence of a soft (ion- and water-permeable) polyelectrolytic type of layer located at the periphery of the NR particles. This property is confirmed by the analysis of the electron density profile obtained from cryo-TEM that evidences a ∼2-4 nm thick corona surrounding the NR polyisoprene core. The dependence of μ on pH and salt concentration is further marked by a dramatic decrease of the point of zero electrophoretic mobility (PZM) from 3.6 to 0.8 with increasing electrolyte concentration in the range 4-300 mM. Using a recent theory for electrohydrodynamics of soft multilayered particles, this "anomalous" dependence of the PZM on electrolyte concentration is shown to be consistent with a radial organization of anionic and cationic groups across the peripheral NR structure. The NR electrokinetic response in the pH range 1-8 is indeed found to be equivalent to that of particles surrounded by a positively charged ∼3.5 nm thick layer (mean dissociation pK ∼ 4.2) supporting a thin and negatively charged outermost layer (0.6 nm in thickness, pK ∼ 0.7). Altogether, the strong dependence of the PZM on electrolyte concentration suggests that the electrostatic properties of the outer peripheral region of the NR shell are mediated by lipidic residues protruding from a shell containing a significant amount of protein-like charges. This proposed NR shell interfacial structure questions previously reported NR representations according to which the shell consists of either a fully mixed lipid-protein layer, or a layer of phospholipids residing exclusively beneath an outer proteic film.

  19. Theories of the solvated electron

    International Nuclear Information System (INIS)

    Kestner, N.R.

    1987-01-01

    In this chapter the authors address only the final state of the electron, that is, the solvated state, which, if no chemical reaction would occur, is a stable entity with well-defined characteristics. Except for some metal-ammonia solutions, and possible a few other cases, such stable species, in reality, exist but a short time (often as short as microseconds). Nevertheless, this chapter only deals with this final time-independent,'' completely solvated,'' equilibrium species. The last statement is added to indicate that the solvent around the electron has also come to thermal equilibrium with the field of the charge

  20. Seniority structure of the cranked shell model wave function and the pairing phase transition

    International Nuclear Information System (INIS)

    Wu, C.S.; Zeng, J.Y.; Center of Theoretical Physics, China Center of Advanced Science and Technology

    1989-01-01

    The accurate solutions to the low-lying eigenstates of the cranked shell model Hamiltonian are obtained by the particle-number-conserving treatment, in which a many-particle configuration truncation is adopted instead of the conventional single-particle level truncation. The variation of the seniority structures of low-lying eigenstates with rotational frequency ω is analyzed. The gap parameter of the yrast band decreases with ω very slowly, though the seniority structure has undergone a great change. It is suggested to use the seniority structure to indicate the possible pairing phase transition from a superconducting state to a normal state. The important blocking effects on the low-lying eigenstates are discussed

  1. Solvation of the electron in alcohols studied using the Argonne picosecond pulse radiolysis system

    International Nuclear Information System (INIS)

    Jonah, C.D.; Kenney-Wallace, G.A.

    1979-01-01

    With a stroboscopic pulse radiolysis system, it is possible to measure the reactions of solvated electrons and dry electrons and the solvation time of electrons in alcohols from 20 psec to 350 psec. The solvation in alcohol and alcohol-alkane solutions is a complex process which depends on the microscopic structure of the fluid, so that the studies of solvation in alcohols as a function of temperature or as a function of the concentration of the alcohols must take into account the structure of the fluid being studied. The relaxation processes may not be dominant at low temperature. However, in room temperature alcohols, pre-existing traps are the dominant means of electron trapping. The extrapolation to water may be reasonable since water and alcohols both give similar final species. To obtain such idea of the solvation process in alcohols, the change of the absorption of electrons at 500 nm was measured. At very low concentration of alcohols in alkanes, electrons form a complex with a cluster of alcohol molecules, and the most probable size of this cluster is two alcohols (C 4 , C 10 ). The species formed is not solvated electrons, since the characteristic spectrum of solvated electrons is absent, and the conductivity of the species is far above that of solvated electrons. (Yamashita, S.)

  2. Lieb-Liniger-like model of quantum solvation in CO-4HeN clusters

    Science.gov (United States)

    Farrelly, D.; Iñarrea, M.; Lanchares, V.; Salas, J. P.

    2016-05-01

    Small 4He clusters doped with various molecules allow for the study of "quantum solvation" as a function of cluster size. A peculiarity of quantum solvation is that, as the number of 4He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of "microscopic superfluidity." Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the 4He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of 4He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 4He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of 4He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially—for very small N—provides a central, if relatively weak, attraction to organize the cluster; as more 4He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the quantum mechanism of the transition from a molecular

  3. A novel approach to preparing magnetic protein microspheres with core-shell structure

    International Nuclear Information System (INIS)

    Jiang Wei; Sun Zhendong; Li Fengsheng; Chen Kai; Liu Tianyu; Liu Jialing; Zhou Tianle; Guo Rui

    2011-01-01

    Magnetic protein microspheres with core-shell structure were prepared through a novel approach based on the sonochemical method and the emulsion solvent evaporation method. The microspheres are composed of the oleic acid and undecylenic acid modified Fe 3 O 4 cores and coated with globular bovine serum albumin (BSA). Under an optimized condition, up to 57.8 wt% of approximately 10 nm superparamagnetic Fe 3 O 4 nanoparticles could be uniformly encapsulated into the BSA microspheres with the diameter of approximately 160 nm and the high saturation magnetization of 38.5 emu/g, besides of the abundant functional groups. The possible formation mechanism of magnetic microspheres was discussed in detail. - Research Highlights: → Magnetic protein microspheres with core-shell structure were prepared through a novel approach based on the sonochemical method and the emulsion solvent evaporation method.→ The microspheres are composed of the oleic acid and undecylenic acid modified Fe 3 O 4 cores and coated with globular bovine serum albumin (BSA).→ 57.8 wt% of approximately 10 nm superparamagnetic Fe 3 O 4 nanoparticles could be uniformly encapsulated into the BSA microspheres with the diameter of approximately 160 nm and the high saturation magnetization of 38.5 emu/g, besides the abundant functional groups.

  4. A novel approach to preparing magnetic protein microspheres with core-shell structure

    Energy Technology Data Exchange (ETDEWEB)

    Jiang Wei, E-mail: climentjw@126.co [National Special Superfine Powder Engineering Research Center, Nanjing University of Science and Technology, Nanjing 210094 (China); Sun Zhendong; Li Fengsheng [National Special Superfine Powder Engineering Research Center, Nanjing University of Science and Technology, Nanjing 210094 (China); Chen Kai; Liu Tianyu; Liu Jialing [Department of Physics, Nanjing University of Science and Technology, Nanjing 210094 (China); Zhou Tianle [Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094 (China); Guo Rui [Department of Mechanical Engineering, Nanjing University of Science and Technology, Nanjing 210094 (China)

    2011-03-15

    Magnetic protein microspheres with core-shell structure were prepared through a novel approach based on the sonochemical method and the emulsion solvent evaporation method. The microspheres are composed of the oleic acid and undecylenic acid modified Fe{sub 3}O{sub 4} cores and coated with globular bovine serum albumin (BSA). Under an optimized condition, up to 57.8 wt% of approximately 10 nm superparamagnetic Fe{sub 3}O{sub 4} nanoparticles could be uniformly encapsulated into the BSA microspheres with the diameter of approximately 160 nm and the high saturation magnetization of 38.5 emu/g, besides of the abundant functional groups. The possible formation mechanism of magnetic microspheres was discussed in detail. - Research Highlights: Magnetic protein microspheres with core-shell structure were prepared through a novel approach based on the sonochemical method and the emulsion solvent evaporation method. The microspheres are composed of the oleic acid and undecylenic acid modified Fe{sub 3}O{sub 4} cores and coated with globular bovine serum albumin (BSA). 57.8 wt% of approximately 10 nm superparamagnetic Fe{sub 3}O{sub 4} nanoparticles could be uniformly encapsulated into the BSA microspheres with the diameter of approximately 160 nm and the high saturation magnetization of 38.5 emu/g, besides the abundant functional groups.

  5. Bio-inspired passive actuator simulating an abalone shell mechanism for structural control

    International Nuclear Information System (INIS)

    Yang, Henry T Y; Lin, Chun-Hung; Bridges, Daniel; Randall, Connor J; Hansma, Paul K

    2010-01-01

    An energy dispersion mechanism called 'sacrificial bonds and hidden length', which is found in some biological systems, such as abalone shells and bones, is the inspiration for new strategies for structural control. Sacrificial bonds and hidden length can substantially increase the stiffness and enhance energy dissipation in the constituent molecules of abalone shells and bone. Having been inspired by the usefulness and effectiveness of such a mechanism, which has evolved over millions of years and countless cycles of evolutions, the authors employ the conceptual underpinnings of this mechanism to develop a bio-inspired passive actuator. This paper presents a fundamental method for optimally designing such bio-inspired passive actuators for structural control. To optimize the bio-inspired passive actuator, a simple method utilizing the force–displacement–velocity (FDV) plots based on LQR control is proposed. A linear regression approach is adopted in this research to find the initial values of the desired parameters for the bio-inspired passive actuator. The illustrative examples, conducted by numerical simulation with experimental validation, suggest that the bio-inspired passive actuator based on sacrificial bonds and hidden length may be comparable in performance to state-of-the-art semi-active actuators

  6. Bio-inspired passive actuator simulating an abalone shell mechanism for structural control

    Science.gov (United States)

    Yang, Henry T. Y.; Lin, Chun-Hung; Bridges, Daniel; Randall, Connor J.; Hansma, Paul K.

    2010-10-01

    An energy dispersion mechanism called 'sacrificial bonds and hidden length', which is found in some biological systems, such as abalone shells and bones, is the inspiration for new strategies for structural control. Sacrificial bonds and hidden length can substantially increase the stiffness and enhance energy dissipation in the constituent molecules of abalone shells and bone. Having been inspired by the usefulness and effectiveness of such a mechanism, which has evolved over millions of years and countless cycles of evolutions, the authors employ the conceptual underpinnings of this mechanism to develop a bio-inspired passive actuator. This paper presents a fundamental method for optimally designing such bio-inspired passive actuators for structural control. To optimize the bio-inspired passive actuator, a simple method utilizing the force-displacement-velocity (FDV) plots based on LQR control is proposed. A linear regression approach is adopted in this research to find the initial values of the desired parameters for the bio-inspired passive actuator. The illustrative examples, conducted by numerical simulation with experimental validation, suggest that the bio-inspired passive actuator based on sacrificial bonds and hidden length may be comparable in performance to state-of-the-art semi-active actuators.

  7. Synthesis, structural, and optical properties of type-II ZnO–ZnS core–shell nanostructure

    Energy Technology Data Exchange (ETDEWEB)

    Sookhakian, M., E-mail: m.sokhakian@gmail.com [Department of Physics, University of Malaya, Kuala Lumpur 50603 (Malaysia); Amin, Y.M. [Department of Physics, University of Malaya, Kuala Lumpur 50603 (Malaysia); Basirun, W.J. [Department of Chemistry, University of Malaya, Kuala Lumpur 50603 (Malaysia); Nanotechnology and Catalysis Research Centre (NanoCat), Institute of Postgraduate Studies, University Malaya, 50603 Kuala Lumpur (Malaysia); Tajabadi, M.T. [Department of Chemistry, University of Malaya, Kuala Lumpur 50603 (Malaysia); Kamarulzaman, N. [Centre for Nanomaterials Research Institute of Science, Level 3 Block C (Old Engineering Building), Universiti Teknologi MARA (UiTM), 40450 Shah Alam, Selangor (Malaysia)

    2014-01-15

    We demonstrate a facile one-step method for the preparation of ZnO–ZnS core–shell type-II nanostructures, pure ZnS quantum dots and pure ZnO nanoparticles with different experimental conditions. Treatment with sodium hydroxide as a capping agent is investigated systematically during the synthesis of ZnS quantum dots (QDs). The thickness of the ZnS shell is controlled by the concentration of the sodium sulphide during the synthesis of ZnO–ZnS core–shell nanostructures. The morphology and structure of samples are verified by X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM) and energy dispersive X-ray analysis (EDX). The UV–vis absorption spectra of the pure ZnS QDs exhibit a blue shift in the absorption edge due to the quantum confinement effect. The PL emission spectra of the ZnO–ZnS core–shell nanostructure are compared with the ZnO nanoparticles. The ZnO–ZnS core–shell nanostructures show decrease in the UV and green emissions with the appearance of a blue emission, which are not found in the ZnO nanoparticles. -- Highlights: • It has synthesised ZnO–ZnS core–shell type II in one-step for the first time. • The as-synthesised samples were characterised by using XRD, UV–vis. • The photoluminescence properties of ZnO–ZnS core–shell was compared with ZnO. • The UV and green emission in the PL spectrum of ZnO–ZnS core–shell decreased. • The blue emission in the PL spectrum of ZnO–ZnS core–shell appeared.

  8. Synthesis, structural, and optical properties of type-II ZnO–ZnS core–shell nanostructure

    International Nuclear Information System (INIS)

    Sookhakian, M.; Amin, Y.M.; Basirun, W.J.; Tajabadi, M.T.; Kamarulzaman, N.

    2014-01-01

    We demonstrate a facile one-step method for the preparation of ZnO–ZnS core–shell type-II nanostructures, pure ZnS quantum dots and pure ZnO nanoparticles with different experimental conditions. Treatment with sodium hydroxide as a capping agent is investigated systematically during the synthesis of ZnS quantum dots (QDs). The thickness of the ZnS shell is controlled by the concentration of the sodium sulphide during the synthesis of ZnO–ZnS core–shell nanostructures. The morphology and structure of samples are verified by X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM) and energy dispersive X-ray analysis (EDX). The UV–vis absorption spectra of the pure ZnS QDs exhibit a blue shift in the absorption edge due to the quantum confinement effect. The PL emission spectra of the ZnO–ZnS core–shell nanostructure are compared with the ZnO nanoparticles. The ZnO–ZnS core–shell nanostructures show decrease in the UV and green emissions with the appearance of a blue emission, which are not found in the ZnO nanoparticles. -- Highlights: • It has synthesised ZnO–ZnS core–shell type II in one-step for the first time. • The as-synthesised samples were characterised by using XRD, UV–vis. • The photoluminescence properties of ZnO–ZnS core–shell was compared with ZnO. • The UV and green emission in the PL spectrum of ZnO–ZnS core–shell decreased. • The blue emission in the PL spectrum of ZnO–ZnS core–shell appeared

  9. Optimal Sensor Placement for Latticed Shell Structure Based on an Improved Particle Swarm Optimization Algorithm

    Directory of Open Access Journals (Sweden)

    Xun Zhang

    2014-01-01

    Full Text Available Optimal sensor placement is a key issue in the structural health monitoring of large-scale structures. However, some aspects in existing approaches require improvement, such as the empirical and unreliable selection of mode and sensor numbers and time-consuming computation. A novel improved particle swarm optimization (IPSO algorithm is proposed to address these problems. The approach firstly employs the cumulative effective modal mass participation ratio to select mode number. Three strategies are then adopted to improve the PSO algorithm. Finally, the IPSO algorithm is utilized to determine the optimal sensors number and configurations. A case study of a latticed shell model is implemented to verify the feasibility of the proposed algorithm and four different PSO algorithms. The effective independence method is also taken as a contrast experiment. The comparison results show that the optimal placement schemes obtained by the PSO algorithms are valid, and the proposed IPSO algorithm has better enhancement in convergence speed and precision.

  10. Shell structure effects at high excitations and many-quasiparticle configurations

    International Nuclear Information System (INIS)

    Soloviev, V.G.

    1980-01-01

    Experimental and theoretical data available on few- and many-quasiparticle components of the wave functions of complex nuclei at low, intermediate and high energies are shortly analyzed. The components are treated in the nuclear quasiparticle-phonon model. Specific features of the lowest and high-spin states, giant resonances, neutron resonances and the effects of the energy-level structure in the few-and many-particle transfer reactions are discussed. It is concluded that the most reliable nuclear properties are determined by the components, their behaviour reflecting the shell structure effects. Wich increasing excitation energy the density of levels increases exponentially and the contribution of few-quasiparticle components to the normalization of the wave functions decreases exponentially

  11. The effect of seismic motion characteristics on the inelastic response reduction of cylindrical shell structures

    International Nuclear Information System (INIS)

    Hagiwara, Y.; Yamamoto, K.; Akiyama, H.

    1993-01-01

    Reactor vessels of FBR are cylindrical shell structures, whose critical failure mode during earthquakes is plastic buckling in shear or bending mode. In buckling prevention of the vessels, it is of primary importance to realistically evaluate the plastic response reduction effect in the pre-buckling stage. Though the authors have already proposed a empirical formula to estimate the response reduction effect, the formula depends only on the pre-buckling ductility factor in the evaluation for the purpose of easy design practice. In this study, the effect of seismic motion characteristics on the response reduction effect was investigated both experimentally and numerically, and a improved version of the empirical expression of the reduction factor was proposed. In this new method, the response reduction effect is evaluated by an initial acceleration amplification factor in addition to the ductility of structures. (author)

  12. Origin of fine structure of the giant dipole resonance in s d -shell nuclei

    Science.gov (United States)

    Fearick, R. W.; Erler, B.; Matsubara, H.; von Neumann-Cosel, P.; Richter, A.; Roth, R.; Tamii, A.

    2018-04-01

    A set of high-resolution zero-degree inelastic proton scattering data on 24Mg, 28Si, 32S, and 40Ca provides new insight into the long-standing puzzle of the origin of fragmentation of the giant dipole resonance (GDR) in s d -shell nuclei. Understanding is achieved by comparison with random phase approximation calculations for deformed nuclei using for the first time a realistic nucleon-nucleon interaction derived from the Argonne V18 potential with the unitary correlation operator method and supplemented by a phenomenological three-nucleon contact interaction. A wavelet analysis allows one to extract significant scales both in the data and calculations characterizing the fine structure of the GDR. The fair agreement for scales in the range of a few hundred keV supports the surmise that the fine structure arises from ground-state deformation driven by α clustering.

  13. Load requirements for maintaining structural integrity of Hanford single-shell tanks during waste feed delivery and retrieval activities

    International Nuclear Information System (INIS)

    JULYK, L.J.

    1999-01-01

    This document provides structural load requirements and their basis for maintaining the structural integrity of the Hanford Single-Shell Tanks during waste feed delivery and retrieval activities. The requirements are based on a review of previous requirements and their basis documents as well as load histories with particular emphasis on the proposed lead transfer feed tanks for the privatized vitrification plant

  14. Microscopic picture of the aqueous solvation of glutamic acid

    NARCIS (Netherlands)

    Leenders, E.J.M.; Bolhuis, P.G.; Meijer, E.J.

    2008-01-01

    We present molecular dynamics simulations of glutamic acid and glutamate solvated in water, using both density functional theory (DFT) and the Gromos96 force field. We focus on the microscopic aspects of the solvation−particularly on the hydrogen bond structures and dynamics−and investigate the

  15. Internal energy effects on the solvation and reactivity of multiply charged biomolecules for electrospray ionization mass spectroscopy. [Bovine ubiquitin

    Energy Technology Data Exchange (ETDEWEB)

    Light-Wahl, K.J.; Winger, B.E.; Rockwood, A.L.; Smith, R.D.

    1992-06-01

    Mild (capillary) interface conditions which do not completely desolvate the ions of proteins in electrospray ionization mass spectrometry (ESI-MS) may be required to probe the higher order structures and weak associations. For the small protein bovine ubiquitin, two ion distributions (unsolvated ions and unresolved solvated ions) were observed. The resolvable solvation for leucine-enkephalin with methanol and water shows that the use of countercurrent N{sub 2} flow at the capillary affects the solvation observed. 2 figs. (DLC)

  16. Wear Resistance and Mechanical Behaviour of Epoxy/Mollusk Shell Biocomposites developed for Structural Applications

    Directory of Open Access Journals (Sweden)

    I.O. Oladele

    2016-09-01

    Full Text Available Epoxy resin is one of the strongest commercially exploitable thermosetting polymers in the polymer family; however its expensive nature in comparison with other thermosetting polymers such as vinylester and polyester limits its applications as a structural material. Inexpensive fillers on the other hand, especially those derived from agro-industrial wastes are very important in reducing the overall cost of polymer composites and furthermore influential in enhancing some of their engineering properties. In the present study, the wear resistance and mechanical behaviour of epoxy polymer matrix filled with <75 and 75 μm calcined particles of African land snail shells have been comparatively investigated. The wear resistance and the mechanical behaviour of the composites were studied via Taber Abraser and INSTRON universal testing machine. Also, the elemental constituents of the calcined snail shell and the epoxy biocomposites were characterized by X-Ray Fluorescence Spectroscopy and Scanning Electron Microscopy/Energy Dispersion Spectroscopy. From the experimental results, it was observed that, at the highest filler loading, smaller particle size presented a biocomposite with significant enhancement in wear and mechanical properties. However, it was also observed that increase in particle size showed no significant enhancement in the mechanical properties of the biocomposites.

  17. Mechanical properties of crossed-lamellar structures in biological shells: A review.

    Science.gov (United States)

    Li, X W; Ji, H M; Yang, W; Zhang, G P; Chen, D L

    2017-10-01

    The self-fabrication of materials in nature offers an alternate and powerful solution towards the grand challenge of designing advanced structural materials, where strength and toughness are always mutually exclusive. Crossed-lamellar structures are the most common microstructures in mollusks that are composed of aragonites and a small amount of organic materials. Such a distinctive composite structure has a fracture toughness being much higher than that of pure carbonate mineral. These structures exhibiting complex hierarchical microarchitectures that span several sub-level lamellae from microscale down to nanoscale, can be grouped into two types, i.e., platelet-like and fiber-like crossed-lamellar structures based on the shapes of basic building blocks. It has been demonstrated that these structures have a great potential to strengthen themselves during deformation. The observed underlying toughening mechanisms include microcracking, channel cracking, interlocking, uncracked-ligament bridging, aragonite fiber bridging, crack deflection and zig-zag, etc., which play vital roles in enhancing the fracture resistance of shells with the crossed-lamellar structures. The exploration and utilization of these important toughening mechanisms have attracted keen interests of materials scientists since they pave the way for the development of bio-inspired advanced composite materials for load-bearing structural applications. This article is aimed to review the characteristics of hierarchical structures and the mechanical properties of two kinds of crossed-lamellar structures, and further summarize the latest advances and biomimetic applications based on the unique crossed-lamellar structures. Copyright © 2017 Elsevier Ltd. All rights reserved.

  18. Hierarchical structure observation and nanoindentation size effect characterization for a limnetic shell

    Science.gov (United States)

    Song, Jingru; Fan, Cuncai; Ma, Hansong; Wei, Yueguang

    2015-06-01

    In the present research, hierarchical structure observation and mechanical property characterization for a type of biomaterial are carried out. The investigated biomaterial is Hyriopsis cumingii, a typical limnetic shell, which consists of two different structural layers, a prismatic "pillar" structure and a nacreous "brick and mortar" structure. The prismatic layer looks like a "pillar forest" with variation-section pillars sized on the order of several tens of microns. The nacreous material looks like a "brick wall" with bricks sized on the order of several microns. Both pillars and bricks are composed of nanoparticles. The mechanical properties of the hierarchical biomaterial are measured by using the nanoindentation test. Hardness and modulus are measured for both the nacre layer and the prismatic layer, respectively. The nanoindentation size effects for the hierarchical structural materials are investigated experimentally. The results show that the prismatic nanostructured material has a higher stiffness and hardness than the nacre nanostructured material. In addition, the nanoindentation size effects for the hierarchical structural materials are described theoretically, by using the trans-scale mechanics theory considering both strain gradient effect and the surface/interface effect. The modeling results are consistent with experimental ones.

  19. Solvation thermodynamics and heat capacity of polar and charged solutes in water

    Science.gov (United States)

    Sedlmeier, Felix; Netz, Roland R.

    2013-03-01

    The solvation thermodynamics and in particular the solvation heat capacity of polar and charged solutes in water is studied using atomistic molecular dynamics simulations. As ionic solutes we consider a F- and a Na+ ion, as an example for a polar molecule with vanishing net charge we take a SPC/E water molecule. The partial charges of all three solutes are varied in a wide range by a scaling factor. Using a recently introduced method for the accurate determination of the solvation free energy of polar solutes, we determine the free energy, entropy, enthalpy, and heat capacity of the three different solutes as a function of temperature and partial solute charge. We find that the sum of the solvation heat capacities of the Na+ and F- ions is negative, in agreement with experimental observations, but our results uncover a pronounced difference in the heat capacity between positively and negatively charged groups. While the solvation heat capacity ΔCp stays positive and even increases slightly upon charging the Na+ ion, it decreases upon charging the F- ion and becomes negative beyond an ion charge of q = -0.3e. On the other hand, the heat capacity of the overall charge-neutral polar solute derived from a SPC/E water molecule is positive for all charge scaling factors considered by us. This means that the heat capacity of a wide class of polar solutes with vanishing net charge is positive. The common ascription of negative heat capacities to polar chemical groups might arise from the neglect of non-additive interaction effects between polar and apolar groups. The reason behind this non-additivity is suggested to be related to the second solvation shell that significantly affects the solvation thermodynamics and due to its large spatial extent induces quite long-ranged interactions between solvated molecular parts and groups.

  20. Explicit Dynamic Finite Element Method for Predicting Implosion/Explosion Induced Failure of Shell Structures

    Directory of Open Access Journals (Sweden)

    Jeong-Hoon Song

    2013-01-01

    Full Text Available A simplified implementation of the conventional extended finite element method (XFEM for dynamic fracture in thin shells is presented. Though this implementation uses the same linear combination of the conventional XFEM, it allows for considerable simplifications of the discontinuous displacement and velocity fields in shell finite elements. The proposed method is implemented for the discrete Kirchhoff triangular (DKT shell element, which is one of the most popular shell elements in engineering analysis. Numerical examples for dynamic failure of shells under impulsive loads including implosion and explosion are presented to demonstrate the effectiveness and robustness of the method.

  1. Nickel oxide/polypyrrole/silver nanocomposites with core/shell/shell structure: Synthesis, characterization and their electrochemical behaviour with antimicrobial activities

    Energy Technology Data Exchange (ETDEWEB)

    Das, Dhaneswar; Nath, Bikash C. [Department of Chemical Sciences, Tezpur University, Tezpur 784028, Assam (India); Phukon, Pinkee [Department of Molecular Biology and Biotechnology, Tezpur University, Tezpur 784028, Assam (India); Saikia, Bhaskar J.; Kamrupi, Isha R. [Department of Chemical Sciences, Tezpur University, Tezpur 784028, Assam (India); Dolui, Swapan K., E-mail: dolui@tezu.ernet.in [Department of Chemical Sciences, Tezpur University, Tezpur 784028, Assam (India)

    2013-10-01

    Magnetic and conducting Nickel oxide–polypyrrole (NiO/PPy) nanoparticles with core–shell structure were prepared in the presence of Nickel oxide (NiO) in aqueous solution containing sodium dodecyl benzenesulfonate (SDBS) as a surfactant as well as dopant. A stable dispersion of silver (Ag) nanoparticles was synthesized by chemical (citrate reduction) method. NiO/PPy nanocomposites were added to the Ag colloid under stirring. Ag nanoparticles could be electrostatically attracted on the surface of NiO/PPy nanocomposites, leading to formation of NiO/PPy/Ag nanocomposites with core/shell/shell structure. The morphology, structure, particle size and composition of the products were characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, cyclic voltammetry (CV) and current–voltage (I–V) analysis. The resultant nanocomposites have the good conductivity and excellent electrochemical and catalytic properties of PPy and Ag nanoparticles. Furthermore, the nanocomposites showed excellent antibacterial behaviour due to the presence of Ag nanoparticles in the composite. The thermal stability of NiO–PPy as well as NiO/PPy/Ag nanocomposites was higher than that of pristine PPy. Studies of IR spectra suggest that the increased thermal stability may be due to interactions between NiO and Ag nanoparticles with the PPy backbone. - Highlights: • NiO nanoparticles were synthesized by two step soft chemical synthesis route. • Ag nanoparticles were prepared by using citrate reduction method. • NiO/PPy nanocomposites are synthesized by chemical oxidative polymerization process. • NiO/PPy/Ag nanocomposites can be used in the water purification technology.

  2. Nickel oxide/polypyrrole/silver nanocomposites with core/shell/shell structure: Synthesis, characterization and their electrochemical behaviour with antimicrobial activities

    International Nuclear Information System (INIS)

    Das, Dhaneswar; Nath, Bikash C.; Phukon, Pinkee; Saikia, Bhaskar J.; Kamrupi, Isha R.; Dolui, Swapan K.

    2013-01-01

    Magnetic and conducting Nickel oxide–polypyrrole (NiO/PPy) nanoparticles with core–shell structure were prepared in the presence of Nickel oxide (NiO) in aqueous solution containing sodium dodecyl benzenesulfonate (SDBS) as a surfactant as well as dopant. A stable dispersion of silver (Ag) nanoparticles was synthesized by chemical (citrate reduction) method. NiO/PPy nanocomposites were added to the Ag colloid under stirring. Ag nanoparticles could be electrostatically attracted on the surface of NiO/PPy nanocomposites, leading to formation of NiO/PPy/Ag nanocomposites with core/shell/shell structure. The morphology, structure, particle size and composition of the products were characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, cyclic voltammetry (CV) and current–voltage (I–V) analysis. The resultant nanocomposites have the good conductivity and excellent electrochemical and catalytic properties of PPy and Ag nanoparticles. Furthermore, the nanocomposites showed excellent antibacterial behaviour due to the presence of Ag nanoparticles in the composite. The thermal stability of NiO–PPy as well as NiO/PPy/Ag nanocomposites was higher than that of pristine PPy. Studies of IR spectra suggest that the increased thermal stability may be due to interactions between NiO and Ag nanoparticles with the PPy backbone. - Highlights: • NiO nanoparticles were synthesized by two step soft chemical synthesis route. • Ag nanoparticles were prepared by using citrate reduction method. • NiO/PPy nanocomposites are synthesized by chemical oxidative polymerization process. • NiO/PPy/Ag nanocomposites can be used in the water purification technology

  3. Phase Equilibria and Ionic Solvation in the Lithium Tetrafluoroborate-Dimethylsulfoxide System

    Science.gov (United States)

    Gafurov, M. M.; Kirillov, S. A.; Gorobets, M. I.; Rabadanov, K. Sh.; Ataev, M. B.; Tretyakov, D. O.; Aydemirov, K. M.

    2015-01-01

    The phase diagram and electrical conductivity isotherms for the lithium tetrafluoroborate (LiBF4)-dimethylsulfoxide (DMSO) system and Raman spectra of DMSO and the LiBF4-DMSO solution were studied. Spectroscopic signatures of a H-bond between DMSO and BF4 - ions were found. The bonds of Li+ ions to the solvent were stronger than the bonds in DMSO dimers because formation of the solvate destroyed dimeric DMSO molecules. The τω values for DMSO molecules in the Li+-ion solvate shell of the LiBF4-DMSO system were similar to those for associated solvent molecules.

  4. Spectral luminescence studies of eosin solvation in water-alcohol mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Ketsle, G.A.; Levshin, L.V.; Mel' nikov, G.V.; Saletskii, A.M.

    1987-11-01

    The authors investigate the effects of solvation of eosin molecules in binary water-propanol mixtures with the goal of assessing eosin as a candidate dye laser material. The fluorescence was measured with a Hitachi spectrofluorimeter and the absorption spectra were taken on a Specord spectrophotometer. Absorption and fluorescence were measured for different amounts of propanol in the solvent. Data are also given on excitation and de-excitation kinetics between ground and excited states. Values for quantum yields of fluorescence and phosphorescence, average excited state lifetime, and molecular volume of the dye with the solvated shell are tabulated.

  5. Core-Shell Structuring of Pure Metallic Aerogels towards Highly Efficient Platinum Utilization for the Oxygen Reduction Reaction.

    Science.gov (United States)

    Cai, Bin; Hübner, René; Sasaki, Kotaro; Zhang, Yuanzhe; Su, Dong; Ziegler, Christoph; Vukmirovic, Miomir B; Rellinghaus, Bernd; Adzic, Radoslav R; Eychmüller, Alexander

    2018-03-05

    The development of core-shell structures remains a fundamental challenge for pure metallic aerogels. Here we report the synthesis of Pd x Au-Pt core-shell aerogels composed of an ultrathin Pt shell and a composition-tunable Pd x Au alloy core. The universality of this strategy ensures the extension of core compositions to Pd transition-metal alloys. The core-shell aerogels exhibited largely improved Pt utilization efficiencies for the oxygen reduction reaction and their activities show a volcano-type relationship as a function of the lattice parameter of the core substrate. The maximum mass and specific activities are 5.25 A mg Pt -1 and 2.53 mA cm -2 , which are 18.7 and 4.1 times higher than those of Pt/C, respectively, demonstrating the superiority of the core-shell metallic aerogels. The proposed core-based activity descriptor provides a new possible strategy for the design of future core-shell electrocatalysts. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

    Science.gov (United States)

    Wang, Xu; Le, Anh-Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

    2016-01-01

    We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method. PMID:27025410

  7. A novel approach to preparing magnetic protein microspheres with core-shell structure

    Science.gov (United States)

    Jiang, Wei; Sun, Zhendong; Li, Fengsheng; Chen, Kai; Liu, Tianyu; Liu, Jialing; Zhou, Tianle; Guo, Rui

    2011-03-01

    Magnetic protein microspheres with core-shell structure were prepared through a novel approach based on the sonochemical method and the emulsion solvent evaporation method. The microspheres are composed of the oleic acid and undecylenic acid modified Fe 3O 4 cores and coated with globular bovine serum albumin (BSA). Under an optimized condition, up to 57.8 wt% of approximately 10 nm superparamagnetic Fe 3O 4 nanoparticles could be uniformly encapsulated into the BSA microspheres with the diameter of approximately 160 nm and the high saturation magnetization of 38.5 emu/g, besides of the abundant functional groups. The possible formation mechanism of magnetic microspheres was discussed in detail.

  8. Accelerated safety analyses - structural analyses Phase I - structural sensitivity evaluation of single- and double-shell waste storage tanks

    International Nuclear Information System (INIS)

    Becker, D.L.

    1994-11-01

    Accelerated Safety Analyses - Phase I (ASA-Phase I) have been conducted to assess the appropriateness of existing tank farm operational controls and/or limits as now stipulated in the Operational Safety Requirements (OSRs) and Operating Specification Documents, and to establish a technical basis for the waste tank operating safety envelope. Structural sensitivity analyses were performed to assess the response of the different waste tank configurations to variations in loading conditions, uncertainties in loading parameters, and uncertainties in material characteristics. Extensive documentation of the sensitivity analyses conducted and results obtained are provided in the detailed ASA-Phase I report, Structural Sensitivity Evaluation of Single- and Double-Shell Waste Tanks for Accelerated Safety Analysis - Phase I. This document provides a summary of the accelerated safety analyses sensitivity evaluations and the resulting findings

  9. Gastropod shells: a dynamic resource that helps shape benthic community structure. [Calliactis tricolor; Pagurus pollicaris; Calappa flammea; Octopus joubini; Panulirus argus

    Energy Technology Data Exchange (ETDEWEB)

    McLean, R

    1983-01-01

    Empty gastropod shells are an important resource for many animals in shallow benthic marine communities. Shells provide shelter for hermit crabs, octopuses, and fishes, provide attachment substratum for hermit crab symbionts, and directly or indirectly modify hermit crab predation. Creation of an empty shell due to predation of one gastropod on another and acquisition of that shell by a hermit crab are two key events in the subsequent use of that shell. Shells of different gastropod species and the species of hermit crab acquiring them affect the symbiont complement that attaches to the shell, which in turn may affect future shell use by other symbionts. Certain shell types worn by the hermit crab, Pagurus pollicaris Say, are positively associated with the symbiotic sea anemone, Calliactis tricolor (Lesueur), which protects the hermit crab from predation by the crab, Calappa flammea (Herbst), and possibly from the octopus, Octopus joubini Robson. Shells of other species of gastropods are resistant to being crushed by the spiny lobster, Panulirus argus (Latreille). The inter- and intraspecific interactions centered on the gastropod shell are termed a ''habitat web.'' The potential of the shell to limit the size and distribution of animal populations demonstrates how this resource helps shape community structure.

  10. Ductile all-cellulose nanocomposite films fabricated from core-shell structured cellulose nanofibrils.

    Science.gov (United States)

    Larsson, Per A; Berglund, Lars A; Wågberg, Lars

    2014-06-09

    Cellulosic materials have many desirable properties such as high mechanical strength and low oxygen permeability and will be an important component in a sustainable biomaterial-based society, but unfortunately they often lack the ductility and formability offered by petroleum-based materials. This paper describes the fabrication and characterization of nanocomposite films made of core-shell modified cellulose nanofibrils (CNFs) surrounded by a shell of ductile dialcohol cellulose, created by heterogeneous periodate oxidation followed by borohydride reduction of the native cellulose in the external parts of the individual fibrils. The oxidation with periodate selectively produces dialdehyde cellulose, and the process does not increase the charge density of the material. Yet the modified cellulose fibers could easily be homogenized to CNFs. Prior to film fabrication, the CNF was shown by atomic force microscopy to be 0.5-2 μm long and 4-10 nm wide. The films were fabricated by filtration, and besides uniaxial tensile testing at different relative humidities, they were characterized by scanning electron microscopy and oxygen permeability. The strength-at-break at 23 °C and 50% RH was 175 MPa, and the films could, before rupture, be strained, mainly by plastic deformation, to about 15% and 37% at 50% RH and 90% RH, respectively. This moisture plasticization was further utilized to form a demonstrator consisting of a double-curved structure with a nominal strain of 24% over the curvature. At a relative humidity of 80%, the films still acted as a good oxygen barrier, having an oxygen permeability of 5.5 mL·μL/(m(2)·24 h·kPa). These properties indicate that this new material has a potential for use as a barrier in complex-shaped structures and hence ultimately reduce the need for petroleum-based plastics.

  11. Soil structure interaction analysis for the Hanford Site 241-SY-101 double-shell waste storage tanks

    International Nuclear Information System (INIS)

    Giller, R.A.; Weiner, E.O.

    1991-09-01

    The 241-SY-101 tank is a double-shell waste storage tank buried in the 241-SY tank farm in the 200 West Area of the Hanford Site. This analysis addresses the effects of seismic soil-structure interaction on the tank structure and includes a parametric soil-structure interaction study addressing three configurations: two-dimensional soil structure, a two-dimensional structure-soil-structure, and a three-dimensional soil-structure interaction. This study was designed to determine an optimal method for addressing seismic-soil effects on underground storage tanks. The computer programs calculate seismic-soil pressures on the double-shell tank walls and and seismic acceleration response spectra in the tank. The results of this soil-structure interaction parametric study as produced by the computer programs are given in terms of seismic soil pressures and response spectra. The conclusions of this soil-structure interaction evaluation are that dynamically calculated soil pressures in the 241-SY-101 tank are significantly reduce from those using standard hand calculation methods and that seismic evaluation of underground double-shell waste storage tanks must consider soil-structure interaction effects in order to predict conservative structural response. Appendixes supporting this study are available in Volume 2 of this report

  12. Numerical simulation of deformation and fracture of space protective shell structures from concrete and fiber concrete under pulse loading

    International Nuclear Information System (INIS)

    Radchenko, P A; Batuev, S P; Radchenko, A V; Plevkov, V S

    2015-01-01

    This paper presents results of numerical simulation of interaction between aircraft Boeing 747-400 and protective shell of nuclear power plant. The shell is presented as complex multilayered cellular structure comprising layers of concrete and fiber concrete bonded with steel trusses. Numerical simulation was held three-dimensionally using the author's algorithm and software taking into account algorithms for building grids of complex geometric objects and parallel computations. The dynamics of stress-strain state and fracture of structure were studied. Destruction is described using two-stage model that allows taking into account anisotropy of elastic and strength properties of concrete and fiber concrete. It is shown that wave processes initiate destruction of shell cellular structure—cells start to destruct in unloading wave, originating after output of compression wave to the free surfaces of cells. (paper)

  13. Controlled growth of Ni/NiO core–shell nanoparticles: Structure, morphology and tuning of magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    D’Addato, S., E-mail: sergio.daddato@unimore.it [CNR-NANO, S3, via G. Campi 213/a, Modena (Italy); Dipartimento FIM, Università di Modena e Reggio Emilia, via G. Campi 213/a, Modena (Italy); Spadaro, M.C. [CNR-NANO, S3, via G. Campi 213/a, Modena (Italy); Dipartimento FIM, Università di Modena e Reggio Emilia, via G. Campi 213/a, Modena (Italy); Luches, P. [CNR-NANO, S3, via G. Campi 213/a, Modena (Italy); Grillo, V. [CNR-NANO, S3, via G. Campi 213/a, Modena (Italy); CNR-IMEM, Parco Area delle Scienze 37/A, 43100 Parma (Italy); Frabboni, S.; Valeri, S. [CNR-NANO, S3, via G. Campi 213/a, Modena (Italy); Dipartimento FIM, Università di Modena e Reggio Emilia, via G. Campi 213/a, Modena (Italy); Ferretti, A.M.; Capetti, E.; Ponti, A. [CNR-ISTM, Laboratorio di Nanotecnologie, via G. Fantoli 16/15, 20138 Milano (Italy)

    2014-07-01

    We performed a detailed study of Ni/NiO core–shell nanoparticles (NP) obtained with a gas aggregation source. The NP oxide shells were produced by oxidizing the NP with different procedures: deposition in oxygen atmosphere, post-annealing in air, sequential deposition of (a) first NiO layer, (b) Ni NP and (c) third NiO Layer. X-ray photoelectron spectroscopy from Ni 2p core-level gave information about the chemical state of Ni in the core and in the oxide shell, while scanning electron microscopy was used for investigation of the NP morphology. High quality scanning transmission electron microscopy in high angle annular dark field mode data demonstrated core–shell structure also for NiO/Ni NP/NiO samples. Field-cooled/zero-field-cooled magnetization curves and field-cooled isothermal hysteresis cycles at T = 5 K were recorded by a SQUID magnetometer. In this way, the relation between magnetic properties and oxide shell structure was assessed, showing the role played by the control of the formation of oxide on the exchange bias and interparticle magnetic interaction.

  14. Controlled growth of Ni/NiO core–shell nanoparticles: Structure, morphology and tuning of magnetic properties

    International Nuclear Information System (INIS)

    D’Addato, S.; Spadaro, M.C.; Luches, P.; Grillo, V.; Frabboni, S.; Valeri, S.; Ferretti, A.M.; Capetti, E.; Ponti, A.

    2014-01-01

    We performed a detailed study of Ni/NiO core–shell nanoparticles (NP) obtained with a gas aggregation source. The NP oxide shells were produced by oxidizing the NP with different procedures: deposition in oxygen atmosphere, post-annealing in air, sequential deposition of (a) first NiO layer, (b) Ni NP and (c) third NiO Layer. X-ray photoelectron spectroscopy from Ni 2p core-level gave information about the chemical state of Ni in the core and in the oxide shell, while scanning electron microscopy was used for investigation of the NP morphology. High quality scanning transmission electron microscopy in high angle annular dark field mode data demonstrated core–shell structure also for NiO/Ni NP/NiO samples. Field-cooled/zero-field-cooled magnetization curves and field-cooled isothermal hysteresis cycles at T = 5 K were recorded by a SQUID magnetometer. In this way, the relation between magnetic properties and oxide shell structure was assessed, showing the role played by the control of the formation of oxide on the exchange bias and interparticle magnetic interaction.

  15. Crystal structure of 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester unknown solvate

    Directory of Open Access Journals (Sweden)

    Lili Wang

    2018-01-01

    Full Text Available In the title compound, 4′-allyl-4,5,6,7,2′,7′-hexachlorofluorescein allyl ester {systematic name: prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl-3H-xanthen-9-yl]benzoate}, C26H14Cl6O5, accompanied by unknown solvate molecules, the dihedral angle between the xanthene ring system (r.m.s. deviation = 0.046 Å and the pentasubstituted benzene ring is 71.67 (9°. Both allyl groups are disordered over two sets of sites in statistical ratios. The scattering contributions of the disordered solvent molecules (both Ph2O and CHCl3, as identified by NMR were removed with the PLATON SQUEEZE algorithm [Spek (2015. Acta Cryst. C71, 9–18]. In the crystal, tetrameric supramolecular aggregates linked by O—H...O hydrogen bonds occur; these further interact with neighboring aggregates through C—Cl...π interactions arising from the benzene rings, forming infinite two-dimensional sheets. Each C6Cl4 ring shifts in the direction perpendicular to the two-dimensional sheet, exhibiting a helical chain in which every C6Cl4 ring is utilized as both a donor and an acceptor of Cl...π contacts. Thus, these two-dimensional sheets pack in a helical fashion, constructing a three-dimensional network.

  16. Effect of the STereoLithography file structure on the ear shell production for hearing aids according to DICOM images

    Energy Technology Data Exchange (ETDEWEB)

    KIm, Hyeong Gyun [Dept. of Radiological Science, Far East University, Eumseong (Korea, Republic of)

    2017-03-15

    A technique for producing the ear shell for a hearing aid using DICOM (Digital Imaging and Communication in Medicine) image and a 3D printing was studied. It is a new application method, and is an application technique that can improve the safety and infection of hearing aid users and can reduce the production time and process stages. In this study, the effects on the shape surface were examined before and after the printing of the ear shell using a 3D printer based on the values obtained from the raw data of the DICOM images at the volumes of 0.5 mm, 1.0 mm, and 2.0 mm, respectively. Before the printing, relative relationship was compared with respect to the STL (STereoLithography) file structure; and after the printing, the intervals of the layered structure of the ear shell shape surface were compared by magnifying them using a microscope. For the STL file structure, the numbers of triangular vertices, more than five intersecting points, and maximum intersecting points were large in the order of 0.5 mm, 1.0 m, and 2.0 mm, respectively; and the triangular structure was densely distributed in the order of the bending, angle, and crest regions depending on the sinuosity of the external auditory meatus shape. As for the ear shell shape surface examined by the digital microscope, the interval of the layered structure was thick in the order of 2.0 mm, 1.0 mm, and 0.5 mm. For the STL surface structure mentioned above, the intersecting STL triangular structure was denser as the sinuosity of the 3D ear shell shape became more irregular and the volume of the raw data decreased.

  17. Effect of the STereoLithography file structure on the ear shell production for hearing aids according to DICOM images

    International Nuclear Information System (INIS)

    KIm, Hyeong Gyun

    2017-01-01

    A technique for producing the ear shell for a hearing aid using DICOM (Digital Imaging and Communication in Medicine) image and a 3D printing was studied. It is a new application method, and is an application technique that can improve the safety and infection of hearing aid users and can reduce the production time and process stages. In this study, the effects on the shape surface were examined before and after the printing of the ear shell using a 3D printer based on the values obtained from the raw data of the DICOM images at the volumes of 0.5 mm, 1.0 mm, and 2.0 mm, respectively. Before the printing, relative relationship was compared with respect to the STL (STereoLithography) file structure; and after the printing, the intervals of the layered structure of the ear shell shape surface were compared by magnifying them using a microscope. For the STL file structure, the numbers of triangular vertices, more than five intersecting points, and maximum intersecting points were large in the order of 0.5 mm, 1.0 m, and 2.0 mm, respectively; and the triangular structure was densely distributed in the order of the bending, angle, and crest regions depending on the sinuosity of the external auditory meatus shape. As for the ear shell shape surface examined by the digital microscope, the interval of the layered structure was thick in the order of 2.0 mm, 1.0 mm, and 0.5 mm. For the STL surface structure mentioned above, the intersecting STL triangular structure was denser as the sinuosity of the 3D ear shell shape became more irregular and the volume of the raw data decreased

  18. Lanthanum(III) and Lutetium(III) in Nitrate-Based Ionic Liquids: A Theoretical Study of Their Coordination Shell.

    Science.gov (United States)

    Bodo, Enrico

    2015-09-03

    By using ab initio molecular dynamics, we investigate the solvent shell structure of La(3+) and Lu(3+) ions immersed in two ionic liquids, ethylammonium nitrate (EAN) and its hydroxy derivative (2-ethanolammonium nitrate, HOEAN). We provide the first study of the coordination properties of these heavy metal ions in such a highly charged nonacqueous environment. We find, as expected, that the coordination in the liquid is mainly due to nitrate anions and that, due to the bidentate nature of the ligand, the complexation shell of the central ion has a nontrivial geometry and a coordination number in terms of nitrate molecules that apparently violates the decrease of ionic radii along the lanthanides series, since the smaller Lu(3+) ion seems to coordinate six nitrate molecules and the La(3+) ion only five. A closer inspection of the structural features obtained from our calculations shows, instead, that the first shell of oxygen atoms is more compact for Lu(3+) than for La(3+) and that the former coordinates 8 oxygen atoms while the latter 10 in accord with the typical lanthanide's trend along the series and that their first solvation shells have a slight irregular and complex geometrical pattern. When moving to the HOEAN solutions, we have found that the solvation of the central ion is possibly also due to the cation itself through the oxygen atom on the side chain. Also, in this liquid, the coordination numbers in terms of oxygen atoms in both solvents is 10 for La(3+) and 8 for Lu(3+).

  19. In-medium no-core shell model for ab initio nuclear structure calculations

    International Nuclear Information System (INIS)

    Gebrerufael, Eskendr

    2017-01-01

    In this work, we merge two successful ab initio nuclear-structure methods, the no-core shell model (NCSM) and the multi-reference in-medium similarity renormalization group (IM-SRG), to define a novel many-body approach for the comprehensive description of ground and excited states of closed- and open-shell medium-mass nuclei. Building on the key advantages of the two methods - the decoupling of excitations at the many-body level in the IM-SRG, and the exact diagonalization in the NCSM applicable up to medium-light nuclei - their combination enables fully converged no-core calculations for an unprecedented range of nuclei and observables at moderate computational cost. The efficiency and rapid model-space convergence of the new approach make it ideally suited for ab initio studies of ground and low-lying excited states of nuclei up to the medium-mass regime. Interactions constructed within the framework of chiral effective field theory provide an excellent opportunity to describe properties of nuclei from first principles, i.e., rooted in quantum chromodynamics, they overcome the lack of predictive power of phenomenological potentials. The hard core of these interactions causes strong short-range correlations, which we soften by using the similarity-renormalization-group transformation that accelerates the model-space convergence of many-body calculations. Three-nucleon effects, which are mandatory for the correct description of bulk properties of nuclei, are included in our calculations by using the normal-ordered two-body approximation, which has been shown to be sufficient to capture the main effects of the three-nucleon interaction. Using these interactions, we analyze energies of ground and excited states in the carbon and oxygen isotopic chains, where conventional NCSM calculations are still feasible and provide an important benchmark. Furthermore, we study the Hoyle state in 12 C - a three-alpha cluster state that cannot be converged in standard NCSM

  20. Organic-Inorganic Hydrophobic Nanocomposite Film with a Core-Shell Structure

    Directory of Open Access Journals (Sweden)

    Peng Liu

    2016-12-01

    Full Text Available A method to prepare novel organic-inorganic hydrophobic nanocomposite films was proposed by a site-specific polymerization process. The inorganic part, the core of the nanocomposite, is a ternary SiO2–Al2O3–TiO2 nanoparticles, which is grafted with methacryloxy propyl trimethoxyl silane (KH570, and wrapped by fluoride and siloxane polymers. The synthesized samples are characterized by transmission electron microscopy (TEM, Fourier transform infrared (FTIR spectrscopy, X-ray diffractometry (XRD, contact angle meter (CA, and scanning electron microscope (SEM. The results indicate that the novel organic-inorganic hydrophobic nanocomposite with a core-shell structure was synthesized successfully. XRD analysis reveals the nanocomposite film has an amorphous structure, and FTIR analysis indicates the nanoparticles react with a silane coupling agent (methacryloxy propyl trimethoxyl silane KH570. Interestingly, the morphology of the nanoparticle film is influenced by the composition of the core. Further, comparing with the film synthesized by silica nanoparticles, the film formed from SiO2–Al2O3–TiO2 nanoparticles has higher hydrophobic performance, i.e., the contact angle is greater than 101.7°. In addition, the TEM analysis reveals that the crystal structure of the particles can be changed at high temperatures.

  1. Rotational and fine structure of open-shell molecules in nearly degenerate electronic states

    Science.gov (United States)

    Liu, Jinjun

    2018-03-01

    An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an asymmetric top, this spectroscopic model includes the energy separation between the two states due to difference potential and zero-point energy difference, as well as the spin-orbit (SO), Coriolis, and electron spin-molecular rotation (SR) interactions. Hamiltonian matrices are computed using orbitally and fully symmetrized case (a) and case (b) basis sets. Intensity formulae and selection rules for rotational transitions between a pair of nearly degenerate states and a nondegenerate state have also been derived using all four basis sets. It is demonstrated using real examples of free radicals that the fine structure of a single electronic state can be simulated with either a SR tensor or a combination of SO and Coriolis constants. The related molecular constants can be determined precisely only when all interacting levels are simulated simultaneously. The present study suggests that analysis of rotational and fine structure can provide quantitative insights into vibronic interactions and related effects.

  2. Nanospheres with a smectic hydrophobic core and an amorphous PEG hydrophilic shell: structural changes and implications for drug delivery

    Energy Technology Data Exchange (ETDEWEB)

    Murthy, N. Sanjeeva [New Jersey Center for Biomaterials; Rutgers; The State University of New Jersey; Piscataway; USA; Zhang, Zheng [New Jersey Center for Biomaterials; Rutgers; The State University of New Jersey; Piscataway; USA; Borsadia, Siddharth [New Jersey Center for Biomaterials; Rutgers; The State University of New Jersey; Piscataway; USA; Kohn, Joachim [New Jersey Center for Biomaterials; Rutgers; The State University of New Jersey; Piscataway; USA

    2018-01-01

    The structural changes in nanospheres with a crystalline core and an amorphous diffuse shell were investigated by small-angle neutron scattering (SANS), small-, medium-, and wide-angle X-ray scattering (SAXS, MAXS and WAXS), and differential scanning calorimetry (DSC).

  3. Facile Synthesis of Yolk/Core-Shell Structured TS-1@Mesosilica Composites for Enhanced Hydroxylation of Phenol

    KAUST Repository

    Zou, Houbing

    2015-12-14

    © 2015 by the authors. In the current work, we developed a facile synthesis of yolk/core-shell structured TS-1@mesosilica composites and studied their catalytic performances in the hydroxylation of phenol with H2O2 as the oxidant. The core-shell TS-1@mesosilica composites were prepared via a uniform coating process, while the yolk-shell TS-1@mesosilica composite was prepared using a resorcinol-formaldehyde resin (RF) middle-layer as the sacrificial template. The obtained materials were characterized by X-ray diffraction (XRD), N2 sorption, Fourier transform infrared spectoscopy (FT-IR) UV-Visible spectroscopy, scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The characterization results showed that these samples possessed highly uniform yolk/core-shell structures, high surface area (560–700 m2 g−1) and hierarchical pore structures from oriented mesochannels to zeolite micropores. Importantly, owing to their unique structural properties, these composites exhibited enhanced activity, and also selectivity in the phenol hydroxylation reaction.

  4. Rheological properties of magnetorheological suspensions based on core–shell structured polyaniline-coated carbonyl iron particles

    Czech Academy of Sciences Publication Activity Database

    Sedlačík, M.; Pavlínek, V.; Sáha, P.; Švrčinová, Petra; Filip, Petr; Stejskal, Jaroslav

    2010-01-01

    Roč. 19, č. 11 (2010), s. 115008 ISSN 0964-1726 R&D Projects: GA ČR GA202/09/1626 Institutional research plan: CEZ:AV0Z20600510; CEZ:AV0Z40500505 Keywords : magnetorheology * core - shell structure * polyaniline Subject RIV: BK - Fluid Dynamics Impact factor: 2.094, year: 2010

  5. Magnetic properties of Co-ferrite-doped hydroxyapatite nanoparticles having a core/shell structure

    International Nuclear Information System (INIS)

    Petchsang, N.; Pon-On, W.; Hodak, J.H.; Tang, I.M.

    2009-01-01

    The magnetic properties of Co-ferrite-doped hydroxyapatite (HAP) nanoparticles of composition Ca 10-3x Fe 2x Co x (PO 4 ) 6 (OH) 2 (where x=0, 0.1, 0.2, 0.3, 0.4 and 0.5% mole) are studied. Transmission electron microscope micrograms show that the 90 nm size nanoparticles annealed at 1250 o C have a core/shell structure. Their electron diffraction patterns show that the shell is composed of the hydroxyapatite and the core is composed of the Co-ferrite, CoFe 2 O 4 . Electron spin resonance measurements indicate that the Co 2+ ions are being substituted into the Ca(1) sites in HAP lattice. X-ray diffraction studies show the formation of impurity phases as higher amounts of the Fe 3+ /Co 2+ ions which are substituted into the HAP host matrix. The presence of two sextets (one for the A-site Fe 3+ and the other for the B-site Fe 3+ ) in the Moessbauer spectrum for all the doped samples clearly indicates that the CoFe 2 O 4 .cores are in the ferromagnetic state. Evidence of the impurity phases is seen in the appearance of doublet patterns in the Moessbauer spectrums for the heavier-doped (x=0.4 and 0.5) specimens. The decrease in the saturation magnetizations and other magnetic properties of the nanoparticles at the higher doping levels is consistent with some of the Fe 3+ and Co 2+ which being used to form the CoO and Fe 2 O 3 impurity phase seen in the XRD patterns.

  6. 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.

  7. Facile synthesis of flower like FePt@ZnO core–shell structure and its bifunctional properties

    Energy Technology Data Exchange (ETDEWEB)

    Majeed, Jerina [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Jayakumar, O.D., E-mail: ddjaya@barc.gov.in [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Mandal, B.P. [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Salunke, H.G. [Technical Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Naik, R. [Department of Physics, Wayne State University, Detroit, MI 48202 (United States); Tyagi, A.K., E-mail: aktyagi@barc.gov.in [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)

    2014-06-01

    Graphical abstract: Flower shaped FePt and ZnO coated FePt with core–shell nanostructures are synthesized by a facile solvothermal procedure. Shell thickness of ZnO over FePt core was tuned by varying FePt concentration with respect to ZnO. Hybrid structure with lower FePt concentration exhibited bifunctionality such as near room temperature ferromagnetism and photoluminescence. Pristine FePt crystallize in the fct (L1{sub 0}) phase whereas it converts into fcc phase in presence of ZnO. - Highlights: • FePt@ZnO hybrid core–shell particles, with unique flower shape morphology have been prepared by solvothermal method. • Phase transition of fct-FePt to fcc-FePt has been found in presence of ZnO nanoparticles. • Plausible mechanism for growth of flowershaped nanoparticle is in accordance with energy minimization principle. • The core shell structure (FePt@ZnO) exhibits bi-functional properties. - Abstract: Flower shaped FePt and ZnO coated FePt (FePt@ZnO) core–shell nanostructures are synthesized by a facile solvothermal procedure. Two different compositions (molar ratio) of FePt and ZnO (FePt:ZnO = 1:3 and FePt:ZnO = 1:6) core–shells with different thicknesses of ZnO shells were synthesized. Hybrid FePt@ZnO core–shell flower structure with lower FePt concentration (FePt:ZnO = 1:6) exhibited bifunctionality including near room temperature ferromagnetism and photoluminescence at ambient conditions. X-ray diffraction patterns of pristine FePt showed partially ordered face centred tetragonal (fct) L1{sub 0} phase whereas ZnO coated FePt (FePt@ZnO) nanostructures showed hexagonal ZnO and disordered phase of FePt with fcc structure. The phase transition of fct FePt to fcc phase occurring in presence of ZnO is further confirmed by transmission electron microscopy and magnetic measurement studies. The formation of the nanoflowers was possibly due to growth along the [0 1 1] or [0 0 1] direction, keeping the core nearly spherical in accordance with the

  8. Selective solvation extraction of gold from alkaline cyanide solution by alkyl phosphorus esters

    Energy Technology Data Exchange (ETDEWEB)

    Miller, J.D.; Wan, R.Y.; Mooiman, M.B.; Sibrell, P.L.

    1987-01-01

    Research efforts have shown that solvation extraction of gold from alkaline cyanide solution is possible by alkyl phosphorus esters. Both tributyl phosphate (TBP) and dibutyl butyl phosphonate (DBBP) appear to be effective extractants for gold and exhibit high loading capacities exceeding 30 gpl. Selective solvation extraction of gold from alkaline cyanide solution can be achieved with selectivity factors relative to other cyanoanions as high as 1000 under certain circumstances. Variables influencing the selectivity such as ionic strength, temperature, and extractant structure, are discussed in terms of the extraction chemistry, which seems to involve the solvation of a M dot, dot, dot Au(CN)2 ion pair.

  9. 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

  10. Preliminary structural investigations of the Eut-L shell protein of the ethanolamine ammonia-lyase metabolosome of Escherichia coli

    International Nuclear Information System (INIS)

    Nikolakakis, Kiel; Ohtaki, Akashi; Newton, Keith; Chworos, Arkadiusz; Sagermann, Martin

    2009-01-01

    Preliminary X-ray analysis of crystals of the bacterial microcompartment shell protein Eut-L from Escherichia coli is reported. The ethanolamine ammonia-lyase microcompartment is composed of five different shell proteins that have been proposed to assemble into symmetrically shaped polyhedral particles of varying sizes. Here, preliminary X-ray analysis of crystals of the bacterial microcompartment shell protein Eut-L from Escherichia coli is reported. Cloning, overexpression and purification resulted in highly pure protein that crystallized readily under many different conditions. In all cases the protein forms thin hexagonal plate-shaped crystals belonging to space group P3 that are of unusually high stability against different solvent conditions. The crystals diffracted to a resolution of 2.0 Å using synchrotron radiation but proved to be radiation-sensitive. Preparations of heavy-atom-derivatized crystals for use in determining the three-dimensional structure are under way

  11. Inferring Enceladus' ice shell strength and structure from Tiger Stripe formation

    Science.gov (United States)

    Rhoden, A.; Hurford, T., Jr.; Spitale, J.; Henning, W. G.

    2017-12-01

    The tiger stripe fractures (TSFs) of Enceladus are four, roughly parallel, linear fractures that correlate with plume sources and high heat flows measured by Cassini. Diurnal variations of plume eruptions along the TSFs strongly suggest that tides modulate the eruptions. Several attempts have been made to infer Enceladus' ice shell structure, and the mechanical process of plume formation, by matching variations in the plumes' eruptive output with tidal stresses for different interior models. Unfortunately, the many, often degenerate, unknowns make these analyses non-unique. Tidal-interior models that best match the observed plume variability imply very low tidal stresses (<14 kPa), much lower than the 1 MPa tensile strength of ice implied by lab experiments or the 100 kPa threshold inferred for Europa's ice. In addition, the interior models that give the best matches are inconsistent with the constraints from observed librations. To gain more insight into the interior structure and rheology of Enceladus and the role of tidal stress in the development of the south polar terrain, we utilize the orientations of the TSFs themselves as observational constraints on tidal-interior models. While the initial formation of the TSFs has previously been attributed to tidal stress, detailed modeling of their formation has not been performed until now. We compute tidal stresses for a suite of rheologically-layered interior models, consistent with Enceladus' observed librations, and apply a variety of failure conditions. We then compare the measured orientations at 6391 points along the TSFs with the predicted orientations from the tidal models. Ultimately, we compute the likelihood of forming the TSFs with tidal stresses for each model and failure condition. We find that tidal stresses are a good match to the observed orientations of the TSFs and likely led to their formation. We also find that the model with the highest likelihood changes depending on the failure criterion

  12. The unfolding effects on the protein hydration shell and partial molar volume: a computational study.

    Science.gov (United States)

    Del Galdo, Sara; Amadei, Andrea

    2016-10-12

    In this paper we apply the computational analysis recently proposed by our group to characterize the solvation properties of a native protein in aqueous solution, and to four model aqueous solutions of globular proteins in their unfolded states thus characterizing the protein unfolded state hydration shell and quantitatively evaluating the protein unfolded state partial molar volumes. Moreover, by using both the native and unfolded protein partial molar volumes, we obtain the corresponding variations (unfolding partial molar volumes) to be compared with the available experimental estimates. We also reconstruct the temperature and pressure dependence of the unfolding partial molar volume of Myoglobin dissecting the structural and hydration effects involved in the process.

  13. Facile one-step synthesis and photoluminescence properties of Ag–ZnO core–shell structure

    International Nuclear Information System (INIS)

    Zhai, HongJu; Wang, LiJing; Han, DongLai; Wang, Huan; Wang, Jian; Liu, XiaoYan; Lin, Xue; Li, XiuYan; Gao, Ming; Yang, JingHai

    2014-01-01

    Graphical abstract: The PL of the Ag–ZnO core-shell nanostructure showed obvious increase of UV emission and slight decrease of visible light emission compared to that of the pure ZnO. With the calcination temperature increasing from 300 to 600 °C, the primary peak located at 380 nm became stronger and sharper, indicating that the increasing calcination temperature made the samples crystallize better. - Highlights: • Ag-ZnO core-shell structure was obtained via a simple one-step solvothermal process. • The approach was simple, mild, low cost, reproducible and easy-to-handle. • The obvious enhancement of UV luminescent has been observed. • Effects of the calcining temperature to luminescence were investigated in detail. - Abstract: Ag–ZnO core–shell structures were gained via one-step solvothermal process. The products were characterized by means of X-ray diffraction (XRD), transmission electron microscopy (TEM), Raman spectroscopy, photoluminescence (PL) and UV–vis spectroscopy, respectively. It was shown that the properties were greatly changed compared to pure ZnO from the PL and Raman spectra, which indicated the strong interfacial interaction between ZnO and Ag. The work provides a feasible method to synthesize Ag–ZnO core–shell structure photocatalyst, which is promising in the further practical application of ZnO-based photocatalytic materials

  14. Core-Shell Double Gyroid Structure Formed by Linear ABC Terpolymer Thin Films.

    Science.gov (United States)

    Antoine, Ségolène; Aissou, Karim; Mumtaz, Muhammad; Telitel, Siham; Pécastaings, Gilles; Wirotius, Anne-Laure; Brochon, Cyril; Cloutet, Eric; Fleury, Guillaume; Hadziioannou, Georges

    2018-05-01

    The synthesis and self-assembly in thin-film configuration of linear ABC triblock terpolymer chains consisting of polystyrene (PS), poly(2-vinylpyridine) (P2VP), and polyisoprene (PI) are described. For that purpose, a hydroxyl-terminated PS-b-P2VP (45 kg mol -1 ) building block and a carboxyl-terminated PI (9 kg mol -1 ) are first separately prepared by anionic polymerization, and then are coupled via a Steglich esterification reaction. This quantitative and metal-free catalyst synthesis route reveals to be very interesting since functionalization and purification steps are straightforward, and well-defined terpolymers are produced. A solvent vapor annealing (SVA) process is used to promote the self-assembly of frustrated PS-b-P2VP-b-PI chains into a thin-film core-shell double gyroid (Q 230 , space group: Ia3¯d) structure. As terraces are formed within PS-b-P2VP-b-PI thin films during the SVA process under a CHCl 3 vapor, different plane orientations of the Q 230 structure ((211), (110), (111), and (100)) are observed at the polymer-air interface depending on the film thickness. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Structure and stability of nickel/nickel oxide core-shell nanoparticles

    International Nuclear Information System (INIS)

    D'Addato, S; Grillo, V; Valeri, S; Frabboni, S; Altieri, S; Tondi, R

    2011-01-01

    The results of a combined x-ray photoelectron spectroscopy (XPS) and high resolution transmission electron microscopy (HR-TEM) study of Ni nanoparticles (NP), before and after oxidation, are presented. An experimental set-up was realized for the preparation and study of pre-formed NP films, concentrating the attention on Ni NP in the diameter range between 4 and 8 nm. The XPS data were taken in situ from NPs after different stages of oxidation, including controlled dosing of O 2 gas in the experimental system and exposure to the atmosphere. The Ni 2p structure is a combination of spectra from metallic Ni in the NP core and from the oxide shell. The signal from the NP core was observed even for samples after exposure to air. From the comparison of HR-TEM experimental images with theoretical simulations, it was found that the Ni NP core has a regular multitwinned icosahedral structure, composed of single-crystal tetrahedra with (111) faces. The NiO phase is clearly observed forming islands on the NP surface.

  16. Structure and stability of nickel/nickel oxide core-shell nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    D' Addato, S; Grillo, V; Valeri, S; Frabboni, S [CNR-Istituto Nanoscienze, Centro S3, Via G Campi 213/a, I-41125 Modena (Italy); Altieri, S; Tondi, R, E-mail: sergio.daddato@unimore.it [Dipartimento di Fisica, Universita di Modena e Reggio Emilia, via G Campi 213/a, I-41125 Modena (Italy)

    2011-05-04

    The results of a combined x-ray photoelectron spectroscopy (XPS) and high resolution transmission electron microscopy (HR-TEM) study of Ni nanoparticles (NP), before and after oxidation, are presented. An experimental set-up was realized for the preparation and study of pre-formed NP films, concentrating the attention on Ni NP in the diameter range between 4 and 8 nm. The XPS data were taken in situ from NPs after different stages of oxidation, including controlled dosing of O{sub 2} gas in the experimental system and exposure to the atmosphere. The Ni 2p structure is a combination of spectra from metallic Ni in the NP core and from the oxide shell. The signal from the NP core was observed even for samples after exposure to air. From the comparison of HR-TEM experimental images with theoretical simulations, it was found that the Ni NP core has a regular multitwinned icosahedral structure, composed of single-crystal tetrahedra with (111) faces. The NiO phase is clearly observed forming islands on the NP surface.

  17. Structures in the K-shell delta electron spectrum near threshold for ionization by fast charged particles

    International Nuclear Information System (INIS)

    Amundsen, P.A.; Aashamar, K.

    Results of calculations of the delta electron spectrum for K-shell ionization of atoms by fast charged particles for target charges in the range 6 2 <=40 are presented. Appreciable structure is found in the spectrum near the ionization threshold, in particular for fast projectiles and heavy target elements. The structure can be quite sensitive to the details of the effective atomic potentials. (Auth.)

  18. Strain Measurement of Steel Roof Truss Using FBG Sensor during Construction of Reverse Shell Shaped Reinforced Concrete Structure

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Kun Woo [Kyungpook National University, Daegu (Korea, Republic of); Rhim, Hong Chul; Seo, Tae Seok [Yonsei University, Seoul (Korea, Republic of)

    2011-08-15

    Application of FBG (Fiber Bragg Grating) sensors to measure strain of steel roof trusses has been performed. This is to check and confirm the structural integrity of an unusually shaped, reverse shell structure made of reinforced concrete. The issue was to place sensors at proper location and compare the measured values to the results from structural analysis. It has been learned that a deliberate measurement scheme is needed in order to monitor a complex structure during construction. In this study, the measured values were within allowable range of strain, thus confirming the safety of the structure during measurement and construction.

  19. Immobilization of cholesterol oxidase on magnetic fluorescent core-shell-structured nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Jun, E-mail: hjun@whut.edu.cn; Liu, Huichao; Zhang, Peipei; Zhang, Pengfei; Li, Mengshi; Ding, Liyun

    2015-12-01

    The magnetic fluorescent core-shell structured nanoparticles, Fe{sub 3}O{sub 4}@SiO{sub 2}(F)@meso–SiO{sub 2} nanoparticles, were prepared. Cholesterol oxidase (COD) was immobilized on their surface to form Fe{sub 3}O{sub 4}@SiO{sub 2}(F)@meso–SiO{sub 2}@COD nanoparticles. Optimal immobilization was achieved with 2.5% (v/v) APTES, 2.0% (v/v) GA, 10 mg COD (in 15 mg carrier) and solution pH of 7.0. Fe{sub 3}O{sub 4}@SiO{sub 2}(F)@meso–SiO{sub 2}@COD nanoparticles showed maximal catalytic activity at pH 7.0 and 50 °C. The thermal, storage and operational stabilities of COD were improved greatly after its immobilization. After the incubation at 50 °C for 5 h, the nanoparticles and free COD retained 80% and 46% of its initial activity, respectively. After kept at 4 °C for 30 days, the nanoparticles and free COD maintained 86% and 65% of initial activity, respectively. The nanoparticles retained 71% of its initial activity after 7 consecutive operations. Since Fe{sub 3}O{sub 4}@SiO{sub 2}(F)@meso–SiO{sub 2}@COD nanoparticles contained tris(2,2-bipyridyl)dichloro-ruthenium(II) hexahydrate (Ru(bpy){sub 3}Cl{sub 2}) and were optical sensitive to oxygen in solution, it might be used as the sensing material and has the application potential in multi parameter fiber optic biosensor based on enzyme catalysis and oxygen consumption. - Highlights: • COD was immobilized on magnetic fluorescent core-shell structured nanoparticles. • The nanoparticles were optical sensitive to oxygen in water solution. • The nanoparticles have remarkable improved stability compared with free COD. • The nanoparticles can probably be used in multi parameter fiber optic Biosensor.

  20. Light-stimulated cargo release from a core–shell structured nanocomposite for site-specific delivery

    International Nuclear Information System (INIS)

    Cai, Yun; Ling, Li; Li, Xiaofang; Chen, Meng; Su, Likai

    2015-01-01

    This paper reported a core–shell structured site-specific delivery system with a light switch triggered by low energy light (λ=510 nm). Its core was composed of supermagnetic Fe 3 O 4 nanoparticles for magnetic guiding and targeting. Its outer shell consisted of mesoporous silica molecular sieve MCM-41 which offered highly ordered hexagonal tunnels for cargo capacity. A light switch N1-(4aH-cyclopenta[1,2-b:5,4-b′]dipyridin-5(5aH)-ylidene)benzene-1, 4-diamine (CBD) was covalently grafted into these hexagonal tunnels, serving as light stimuli acceptor with loading content of 1.1 μM/g. This composite was fully characterized and confirmed by SEM, TEM, XRD patterns, N 2 adsorption/desorption, thermogravimetric analysis, IR, UV–vis absorption and emission spectra. Experimental data suggested that this composite had a core as wide as 150 nm and could be magnetically guided to specific sites. Its hexagonal tunnels were as long as 180 nm. Upon light stimuli of “on” and “off” states, controllable release was observed with short release time of ~900 s (90% capacity). - Graphical abstract: A core–shell structured site-specific delivery system with a light switch triggered by yellow light was constructed. Controllable release was observed with short release time of ~900 s (90% capacity). - Highlights: • A core–shell structured site-specific delivery system was constructed. • It consisted of Fe 3 O 4 core and MCM-41 shell grafted with light switch. • This delivery system was triggered by low energy light. • Controllable release was observed with short release time of ~900 s

  1. Light-stimulated cargo release from a core–shell structured nanocomposite for site-specific delivery

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Yun; Ling, Li; Li, Xiaofang [Department of Neurology, Affiliated Hospital of Hebei University, Baoding 071000 (China); Chen, Meng [Department of Rheumatology, Affiliated Hospital of Hebei University, Baoding 071000 (China); Su, Likai, E-mail: zhangdong19992003@163.com [Department of Neurology, Affiliated Hospital of Hebei University, Baoding 071000 (China)

    2015-03-15

    This paper reported a core–shell structured site-specific delivery system with a light switch triggered by low energy light (λ=510 nm). Its core was composed of supermagnetic Fe{sub 3}O{sub 4} nanoparticles for magnetic guiding and targeting. Its outer shell consisted of mesoporous silica molecular sieve MCM-41 which offered highly ordered hexagonal tunnels for cargo capacity. A light switch N1-(4aH-cyclopenta[1,2-b:5,4-b′]dipyridin-5(5aH)-ylidene)benzene-1, 4-diamine (CBD) was covalently grafted into these hexagonal tunnels, serving as light stimuli acceptor with loading content of 1.1 μM/g. This composite was fully characterized and confirmed by SEM, TEM, XRD patterns, N{sub 2} adsorption/desorption, thermogravimetric analysis, IR, UV–vis absorption and emission spectra. Experimental data suggested that this composite had a core as wide as 150 nm and could be magnetically guided to specific sites. Its hexagonal tunnels were as long as 180 nm. Upon light stimuli of “on” and “off” states, controllable release was observed with short release time of ~900 s (90% capacity). - Graphical abstract: A core–shell structured site-specific delivery system with a light switch triggered by yellow light was constructed. Controllable release was observed with short release time of ~900 s (90% capacity). - Highlights: • A core–shell structured site-specific delivery system was constructed. • It consisted of Fe{sub 3}O{sub 4} core and MCM-41 shell grafted with light switch. • This delivery system was triggered by low energy light. • Controllable release was observed with short release time of ~900 s.

  2. Controlled synthesis of multi-shelled transition metal oxide hollow structures through one-pot solution route

    Institute of Scientific and Technical Information of China (English)

    Xi Wang; Yi-Jun Yang; Ying Ma; Jian-Nian Yao

    2013-01-01

    As one type of promising candidates fot environmental and energy-related systems,multi-shelled transition metal oxide hollow structures (MS-TMOHSs) have drawn great scientific and technical interest in the past few years.This article highlights recent advances in one-pot solution synthesis of MS-TMOHSs.We begin it with an overview of synthetic strategies that have been exploited to achieve these peculiar structures.We then focus on one-pot solution approaches in the following four sections:i) soft templates directed growth; ii) Ostwald ripening; iii) controlled etching; and iv) gas bubble assisted growth.After giving a brief discussion on the unique properties and applications of these multi-shelled hollow structures,we conclude this review with the general challenges and the potential future directions of this exciting area of research.

  3. Updated Abraham solvation parameters for polychlorinated biphenyls

    NARCIS (Netherlands)

    van Noort, P.C.M.; Haftka, J.J.H.; Parsons, J.R.

    2010-01-01

    This study shows that the recently published polychlorinated biphenyl (PCB) Abraham solvation parameters predict PCB air−n-hexadecane and n-octanol−water partition coefficients very poorly, especially for highly ortho-chlorinated congeners. Therefore, an updated set of PCB solvation parameters was

  4. Updated Abraham solvation parameters for polychlorinated biphenyls

    NARCIS (Netherlands)

    Noort, van P.C.M.; Haftka, J.J.H.; Parsons, J.R.

    2010-01-01

    This study shows that the recently published polychlorinated biphenyl (PCB) Abraham solvation parameters predict PCB air-n-hexadecane and n-octanol-water partition coefficients very poorly, especially for highly ortho-chlorinated congeners. Therefore, an updated set of PCB solvation parameters was

  5. Sound-structure interaction analysis of an infinite-long cylindrical shell submerged in a quarter water domain and subject to a line-distributed harmonic excitation

    Science.gov (United States)

    Guo, Wenjie; Li, Tianyun; Zhu, Xiang; Miao, Yuyue

    2018-05-01

    The sound-structure coupling problem of a cylindrical shell submerged in a quarter water domain is studied. A semi-analytical method based on the double wave reflection method and the Graf's addition theorem is proposed to solve the vibration and acoustic radiation of an infinite cylindrical shell excited by an axially uniform harmonic line force, in which the acoustic boundary conditions consist of a free surface and a vertical rigid surface. The influences of the complex acoustic boundary conditions on the vibration and acoustic radiation of the cylindrical shell are discussed. It is found that the complex acoustic boundary has crucial influence on the vibration of the cylindrical shell when the cylindrical shell approaches the boundary, and the influence tends to vanish when the distances between the cylindrical shell and the boundaries exceed certain values. However, the influence of the complex acoustic boundary on the far-field sound pressure of the cylindrical shell cannot be ignored. The far-field acoustic directivity of the cylindrical shell varies with the distances between the cylindrical shell and the boundaries, besides the driving frequency. The work provides more understanding on the vibration and acoustic radiation behaviors of cylindrical shells with complex acoustic boundary conditions.

  6. Reinforcement of Natural Rubber with Core-Shell Structure Silica-Poly(Methyl Methacrylate Nanoparticles

    Directory of Open Access Journals (Sweden)

    Qinghuang Wang

    2012-01-01

    Full Text Available A highly performing natural rubber/silica (NR/SiO2 nanocomposite with a SiO2 loading of 2 wt% was prepared by combining similar dissolve mutually theory with latex compounding techniques. Before polymerization, double bonds were introduced onto the surface of the SiO2 particles with the silane-coupling agent. The core-shell structure silica-poly(methyl methacrylate, SiO2-PMMA, nanoparticles were formed by grafting polymerization of MMA on the surface of the modified SiO2 particles via in situ emulsion, and then NR/SiO2 nanocomposite was prepared by blending SiO2-PMMA and PMMA-modified NR (NR-PMMA. The Fourier transform infrared spectroscopy results show that PMMA has been successfully introduced onto the surface of SiO2, which can be well dispersed in NR matrix and present good interfacial adhesion with NR phase. Compared with those of pure NR, the thermal resistance and tensile properties of NR/SiO2 nanocomposite are significantly improved.

  7. A novel approach to the systematization of α-decaying nuclei, based on shell structures

    International Nuclear Information System (INIS)

    Yarman, Tolga; Azmi Altintas, Ali; Zaim, Nimet; Amon Susam, Lidya; Kholmetskii, Alexander; Arik, Metin; Ozaydin, Fatih

    2016-01-01

    We provide a novel systematization of α-decaying nuclei, starting with the classically adopted mechanism. The decay half-life of an α-disintegrating nucleus is framed, supposing that i) the α-particle is born inside the parent, then ii) it keeps on hitting the barrier, while it runs back and forth inside the parent, and hitting each time the barrier, and iii) it finally tunnels through the barrier. One can, knowing the decay half-life, consider the probability that the α-particle is born within the parent, before it is emitted, as a parameter. Under all circumstances, the decay appears to be governed by the shell structure of the given nucleus. Our approach well allows to incorporate (not only even-even nuclei, but) all nuclei, decaying via throwing an alpha particle. Though herein, we limit ourselves with just even-even nuclei, in the aim of comparing our results with the existing Geiger-Nuttal results. (orig.)

  8. Polypyrrole shell@3D-Ni metal core structured electrodes for high-performance supercapacitors.

    Science.gov (United States)

    Chen, Gao-Feng; Su, Yu-Zhi; Kuang, Pan-Yong; Liu, Zhao-Qing; Chen, Dao-Yi; Wu, Xu; Li, Nan; Qiao, Shi-Zhang

    2015-03-16

    Three-dimensional (3D) nanometal films serving as current collectors have attracted much interest recently owing to their promising application in high-performance supercapacitors. In the process of the electrochemical reaction, the 3D structure can provide a short diffusion path for fast ion transport, and the highly conductive nanometal may serve as a backbone for facile electron transfer. In this work, a novel polypyrrole (PPy) shell@3D-Ni-core composite is developed to enhance the electrochemical performance of conventional PPy. With the introduction of a Ni metal core, the as-prepared material exhibits a high specific capacitance (726 F g(-1) at a charge/discharge rate of 1 A g(-1)), good rate capability (a decay of 33% in Csp with charge/discharge rates increasing from 1 to 20 A g(-1)), and high cycle stability (only a small decrease of 4.2% in Csp after 1000 cycles at a scan rate of 100 mV s(-1)). Furthermore, an aqueous symmetric supercapacitor device is fabricated by using the as-prepared composite as electrodes; the device demonstrates a high energy density (≈21.2 Wh kg(-1)) and superior long-term cycle ability (only 4.4% and 18.6% loss in Csp after 2000 and 5000 cycles, respectively). © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Experimental approach towards shell structure at 100Sn and 78Ni

    International Nuclear Information System (INIS)

    Grawe, H.; Gorska, M.; Fahlander, C.

    2000-07-01

    The status of experimental approach to 100 Sn and 78 Ni is reviewed. Revised single particle energies for neutrons are deduced for the N=Z=50 shell closure and evidence for low lying I π =2 + and 3 - states is presented. Moderate E2 polarisation charges of 0.1 e and 0.6 e are found to reproduce the experimental data when core excitation of 100 Sn is properly accounted for in the shell model. For the neutron rich Ni region no conclusive evidence for a N=40 subshell is found, whereas firm evidence for the persistence of the N=50 shell at 78 Ni is inferred from the existence of seniority isomers. The disappearance of this isomerism in the mid νg 9/2 shell is discussed. (orig.)

  10. Semiclassical moment of inertia shell-structure within the phase-space approach

    International Nuclear Information System (INIS)

    Gorpinchenko, D V; Magner, A G; Bartel, J; Blocki, J P

    2015-01-01

    The moment of inertia for nuclear collective rotations is derived within a semiclassical approach based on the cranking model and the Strutinsky shell-correction method by using the non-perturbative periodic-orbit theory in the phase-space variables. This moment of inertia for adiabatic (statistical-equilibrium) rotations can be approximated by the generalized rigid-body moment of inertia accounting for the shell corrections of the particle density. A semiclassical phase-space trace formula allows us to express the shell components of the moment of inertia quite accurately in terms of the free-energy shell corrections for integrable and partially chaotic Fermi systems, which is in good agreement with the corresponding quantum calculations. (paper)

  11. On the structural behavior of ship's shell structures due to impact loading

    Directory of Open Access Journals (Sweden)

    Hyung Kyun Lim

    2018-01-01

    Full Text Available When collision accident between ships or between ship and offshore platform occurs, a common phenomenon that occurs in structures is the plastic deformation accompanied by a large strain such as fracture. In this study, for the rational design against accidental limit state, the plastic material constants of steel plate which is heated by line heating and steel plate formed by cold bending procedure have been defined through the numerical simulation for the high speed tension test. The usefulness of the material constants included in Cowper–Symonds model and Johnson–Cook model and the assumption that strain rate can be neglected when strain rate is less than the intermediate speed are verified through free drop test as well as comparing with numerical results in several references. This paper ends with describing the future study.

  12. Nuclear structure of the N = Z odd - odd nuclei around N=28 closed shell interpreted with IBFFM

    International Nuclear Information System (INIS)

    Dragulescu, E.; Serbanut, G. C.; Serbanut, I.

    2001-01-01

    In the very recent years the knowledge of the level structure at lower and higher energies in the fpg shell N=Z nuclei has renewed a growing interest due to major improvements in the theoretical techniques. Going away from closed shell, the shell model calculations rapidly exhaust computer capabilities and we must resort to the model observed on collective phenomena. The fpg odd-odd N = Z nuclei close to the doubly magic 56 Ni nucleus are good candidates to investigate the competition between collective and single-particle excitations. Here part of the results obtained from an exhaustive systematic study of the self conjugate doubly-odd nuclei with A > 62: 62 Ga and 66 As nuclei using the interacting - boson - fermion - fermion - model (IBFFM) is presented. The odd-odd nuclei are described in the framework of the IBFFM by coupling valence shell proton and neutron quasiparticles to even-even core described in the interacting - boson model. In the first step of the calculations the core parameters for 60 Zn and 64 Ge cores were fitted to the energies of their excited states. In the second step of calculations, we have adjusted the IBFM proton Hamiltonian to the low - lying levels of 63 Ga and 67 As nuclei and IBFM neutron Hamiltonian of low - lying levels of 61 Zn and 65 Ge nuclei involved in the cases of the structure of odd-odd 62 Ga and 66 As nuclei. We have finally calculated the level spectra and electromagnetic properties of above mentioned nuclei. The IBFFM positive - parity energy spectra are compared with experimental ones. The calculations show a reasonable agreement with experimental data and existing shell - model calculations. (authors)

  13. Shell colour, temperature, (micro)habitat structure and predator pressure affect the behaviour of Cepaea nemoralis

    Science.gov (United States)

    Rosin, Zuzanna M.; Kwieciński, Zbigniew; Lesicki, Andrzej; Skórka, Piotr; Kobak, Jarosław; Szymańska, Anna; Osiejuk, Tomasz S.; Kałuski, Tomasz; Jaskulska, Monika; Tryjanowski, Piotr

    2018-06-01

    Although shell colour polymorphism of the land snail Cepaea nemoralis is a well-known phenomenon, proximate and ultimate factors driving its evolution remain uncertain. Polymorphic species show variation in behavioural responses to selective forces. Therefore, we estimated effects of various environmental factors (temperature, humidity, food availability, (micro)habitat structure and predatory pressure) on behavioural response (frequency of locomotion, climbing and hiding) of C. nemoralis morphs, in experimental and natural conditions. In the experimental part of study, the frequency of locomotion was negatively affected by temperature and the presence of food and positively influenced by the presence of light. Morphs significantly differed in behavioural responses to environmental variability. Pink mid-banded and yellow five-banded morphs climbed less often and hide in shelter more often than yellow and pink unbanded individuals when temperature was low and food was absent. Snails fed most often at moderate temperature compared to low and high temperatures. Field investigations partially confirmed differences among morphs in frequency of climbing, but not in terms of probability of hiding in sheltered sites. In natural colonies, temperature and (micro)habitat structure significantly affected frequency of climbing as well as hiding in shelter. Snails more often hid in sheltered sites where thrushes preyed on Cepaea. Tendency of unbanded morphs to climb trees may have evolved under avian predatory pressure as thrushes forage on a ground. Tendency of banded morphs to hide in sheltered sites may reflect prey preferences for cryptic background. The results implicate that differential behaviour of C. nemoralis morphs compensate for their morphological and physiological limitations of adaptation to habitat.

  14. Constructing Repairable Meta-Structures of Ultra-Broad-Band Electromagnetic Absorption from Three-Dimensional Printed Patterned Shells.

    Science.gov (United States)

    Song, Wei-Li; Zhou, Zhili; Wang, Li-Chen; Cheng, Xiao-Dong; Chen, Mingji; He, Rujie; Chen, Haosen; Yang, Yazheng; Fang, Daining

    2017-12-13

    Ultra-broad-band electromagnetic absorption materials and structures are increasingly attractive for their critical role in competing with the advanced broad-band electromagnetic detection systems. Mechanically soft and weak wax-based materials composites are known to be insufficient to serve in practical electromagnetic absorption applications. To break through such barriers, here we developed an innovative strategy to enable the wax-based composites to be robust and repairable meta-structures by employing a three-dimensional (3D) printed polymeric patterned shell. Because of the integrated merits from both the dielectric loss wax-based composites and mechanically robust 3D printed shells, the as-fabricated meta-structures enable bear mechanical collision and compression, coupled with ultra-broad-band absorption (7-40 and 75-110 GHz, reflection loss  smaller than -10 dB) approaching state-of-the-art electromagnetic absorption materials. With the assistance of experiment and simulation methods, the design advantages and mechanism of employing such 3D printed shells for substantially promoting the electromagnetic absorption performance have been demonstrated. Therefore, such universal strategy that could be widely extended to other categories of wax-based composites highlights a smart stage on which high-performance practical multifunction meta-structures with ultra-broad-band electromagnetic absorption could be envisaged.

  15. A Study on the Plasmonic Properties of Silver Core Gold Shell Nanoparticles: Optical Assessment of the Particle Structure

    Science.gov (United States)

    Mott, Derrick; Lee, JaeDong; Thi Bich Thuy, Nguyen; Aoki, Yoshiya; Singh, Prerna; Maenosono, Shinya

    2011-06-01

    This paper reports a qualitative comparison between the optical properties of a set of silver core, gold shell nanoparticles with varying composition and structure to those calculated using the Mie solution. To achieve this, silver nanoparticles were synthesized in aqueous phase from a silver hydroxide precursor with sodium acrylate as dual reducing-capping agent. The particles were then coated with a layer of gold with controllable thickness through a reduction-deposition process. The resulting nanoparticles reveal well defined optical properties that make them suitable for comparison to ideal calculated results using the Mie solution. The discussion focuses on the correlation between the synthesized core shell nanoparticles with varying Au shell thickness and the Mie solution results in terms of the optical properties. The results give insight in how to design and synthesize silver core, gold shell nanoparticles with controllable optical properties (e.g., SPR band in terms of intensity and position), and has implications in creating nanoparticle materials to be used as biological probes and sensing elements.

  16. Unusual solvation through both p-orbital lobes of a carbene carbon

    Energy Technology Data Exchange (ETDEWEB)

    Hadad, C. Z., E-mail: cacier.hadad@udea.edu.co [Grupo de Química-Física Teórica, Instituto de Química, Universidad de Antioquia, A. A. 1226 Medellín (Colombia); Jenkins, Samantha [College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan 410081 (China); Flórez, Elizabeth [Departamento de Ciencias Básicas, Universidad de Medellín, Carrera 87 N° 30-65, Medellín (Colombia)

    2015-03-07

    As a result of a configurational space search done to explain the experimental evidence of transient specific solvation of singlet fluorocarbene amide with tetrahydrofuran, we found that the most stable structures consist in a group in which each oxygen of two tetrahydrofuran molecules act as electron donor to its respective empty p-orbital lobe of the carbene carbon atom, located at each side of the carbene molecular plane. This kind of species, which to our knowledge has not been reported before, explains very well the particular experimental characteristics observed for the transient solvation of this system. We postulate that the simultaneous interaction to both p-orbital lobes seems to confer a special stability to the solvation complexes, because this situation moves away the systems from the proximity of the corresponding transition states for the ylide products. Additionally, we present an analysis of other solvation complexes and a study of the nature of the involved interactions.

  17. HANFORD DOUBLE-SHELL TANK THERMAL and SEISMIC PROJECT. DYTRAN ANALYSIS OF SEISMICALLY INDUCED FLUID-STRUCTURE INTERACTION IN A HANFORD DOUBLE-SHELL PRIMARY TANK

    International Nuclear Information System (INIS)

    MACKEY, T.C.

    2006-01-01

    M and D Professional Services, Inc. (M and D) is under subcontract to Pacific Northwest National Laboratories (PNNL) to perform seismic analysis of the Hanford Site Double-Shell Tanks (DSTs) in support of a project entitled ''Double-Shell Tank (DSV Integrity Project-DST Thermal and Seismic Analyses)''. The overall scope of the project is to complete an up-to-date comprehensive analysis of record of the DST System at Hanford in support of Tri-Party Agreement Milestone M-48-14. The work described herein was performed in support of the seismic analysis of the DSTs. The thermal and operating loads analysis of the DSTs is documented in Rinker et al. (2004). The overall seismic analysis of the DSTs is being performed with the general-purpose finite element code ANSYS'. The global model used for the seismic analysis of the DSTs includes the DST structure, the contained waste, and the surrounding soil. The seismic analysis of the DSTs must address the fluid-structure interaction behavior and sloshing response of the primary tank and contained liquid. ANSYS has demonstrated capabilities for structural analysis, but has more limited capabilities for fluid-structure interaction analysis. The purpose of this study is to demonstrate the capabilities and investigate the limitations of the finite element code MSC.Dytranz for performing a dynamic fluid-structure interaction analysis of the primary tank and contained waste. To this end, the Dytran solutions are benchmarked against theoretical solutions appearing in BNL 1995, when such theoretical solutions exist. When theoretical solutions were not available, comparisons were made to theoretical solutions to similar problems, and to the results from ANSYS simulations. Both rigid tank and flexible tank configurations were analyzed with Dytran. The response parameters of interest that are evaluated in this study are the total hydrodynamic reaction forces, the impulsive and convective mode frequencies, the waste pressures, and slosh

  18. Assembly of core–shell structured porous carbon–graphene composites as anode materials for lithium-ion batteries

    International Nuclear Information System (INIS)

    Guo, Rong; Zhao, Li; Yue, Wenbo

    2015-01-01

    As potential anode materials for lithium-ion batteries, mesoporous carbons such as CMK-3 and CMK-8 usually show stable cycling performances but only slightly higher reversible capacities than commercial graphite. Graphene has much higher theoretical capacity than that of graphite in theory. However, its electrochemical behavior is not as good as expected due to the aggregation of graphene nanosheets. Herein we describe a novel strategy for the preparation of core–shell structured porous carbon–graphene composites. Compared to pure porous carbons or pure graphene nanosheets, these novel composites exhibit superior electrochemical performances including higher reversible capacities and better cycle/rate performances. This core–shell structure can avoid the aggregation of graphene nanosheets as well as may stabilize the mesostructure of porous carbon, which is beneficial to improving the electrochemical performances of the composites

  19. Mesoporous coaxial titanium nitride-vanadium nitride fibers of core-shell structures for high-performance supercapacitors.

    Science.gov (United States)

    Zhou, Xinhong; Shang, Chaoqun; Gu, Lin; Dong, Shanmu; Chen, Xiao; Han, Pengxian; Li, Lanfeng; Yao, Jianhua; Liu, Zhihong; Xu, Hongxia; Zhu, Yuwei; Cui, Guanglei

    2011-08-01

    In this study, titanium nitride-vanadium nitride fibers of core-shell structures were prepared by the coaxial electrospinning, and subsequently annealed in the ammonia for supercapacitor applications. These core-shell (TiN-VN) fibers incorporated mesoporous structure into high electronic conducting transition nitride hybrids, which combined higher specific capacitance of VN and better rate capability of TiN. These hybrids exhibited higher specific capacitance (2 mV s(-1), 247.5 F g(-1)) and better rate capability (50 mV s(-1), 160.8 F g(-1)), which promise a good candidate for high-performance supercapacitors. It was also revealed by electrochemical impedance spectroscopy (EIS) and X-ray photoelectron spectroscopy (XPS) characterization that the minor capacitance fade originated from the surface oxidation of VN and TiN.

  20. Nitrite sensing composite systems based on a core-shell emissive-superamagnetic structure: Construction, characterization and sensing behavior

    Science.gov (United States)

    Yang, Yan; Liu, Liang; Zha, Jianhua; Yuan, Ningyi

    2017-04-01

    Two recyclable nitrite sensing composite samples were designed and constructed through a core-shell structure, with Fe3O4 nanoparticles as core, silica molecular sieve MCM-41 as shell and two rhodamine derivatives as chemosensors, respectively. These samples and their structure were identified with their electron microscopy images, N2 adsorption/desorption isotherms, magnetic response, IR spectra and thermogravimetric analysis. Their nitrite sensing behavior was discussed based on emission intensity quenching, their limit of detection was found as low as 1.2 μM. Further analysis suggested a static sensing mechanism between nitrite and chemosensors through an additive reaction between NO+ and chemosensors. After finishing their nitrite sensing, these composite samples and their emission could be recycled and recovered by sulphamic acid.

  1. Structural Control of InP/ZnS Core/Shell Quantum Dots Enables High-quality White LEDs.

    Science.gov (United States)

    Ganesh Kumar, Baskaran; Sadeghi, Sadra; Melikov, Rustamzhon; Mohammadi Aria, Mohammed; Bahmani Jalali, Houman; Ow-Yang, Cleva; Nizamoglu, Sedat

    2018-05-30

    Herein, we demonstrate that the structural and optical control of InP-based quantum dots can lead to high-performance LEDs. Zinc sulphide (ZnS) shells passivate the InP quantum dot core and increase the quantum yield in green-emitting quantum dots by 13-fold and red-emitting quantum dots by 8-fold. The optimised quantum dots are integrated in the liquid-state to eliminate aggregation induced emission quenching and we fabricated white LEDs with warm, neutral, and cool white appearance by the down-conversion mechanism. The quantum dot-functionalized white LEDs achieve luminous efficiency up to 14.7 lm/W and colour-rendering index up to 80. The structural and optical control of InP/ZnS core/shell quantum dots enable 23-fold enhancement in luminous efficiency of white LEDs compared to ones containing only QDs of InP core. © 2018 IOP Publishing Ltd.

  2. Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

    Energy Technology Data Exchange (ETDEWEB)

    Finzel, Kati, E-mail: kati.finzel@liu.se [Linköpings University, IFM Department of Physics, 58183 Linköping (Sweden)

    2016-01-21

    The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.

  3. Statistical analysis on hollow and core-shell structured vanadium oxide microspheres as cathode materials for Lithium ion batteries

    Directory of Open Access Journals (Sweden)

    Xing Liang

    2018-06-01

    Full Text Available In this data, the statistical analyses of vanadium oxide microspheres cathode materials are presented for the research article entitled “Statistical analyses on hollow and core-shell structured vanadium oxides microspheres as cathode materials for Lithium ion batteries” (Liang et al., 2017 [1]. This article shows the statistical analyses on N2 adsorption-desorption isotherm and morphology vanadium oxide microspheres as cathode materials for LIBs. Keywords: Adsorption-desorption isotherm, Pore size distribution, SEM images, TEM images

  4. Triple layered core–shell structure with surface fluorinated ZnO-carbon nanotube composites and its electron emission properties

    International Nuclear Information System (INIS)

    Wang, H.Y.; Chua, Daniel H.C.

    2013-01-01

    Highlights: ► The effects of CF 4 plasma on ZnO-CNT core–shell structures were studied. ► ZnO was effective in protecting the aligned CNTs core for as long as 30 min of plasma etching. ► SEM showed the surface morphology was nearly similar between pristine, 2 min and 30 min plasma etched specimens. ► F was observed to displace O in ZnO. ► This is the first report of an ultra long plasma etch of fluorine onto ZnO surface. - Abstract: Core-shelled structures such as zinc oxide (ZnO) on carbon nanotubes (CNTs) give rise to interesting material properties. In this work, a triple-layered core–shell–shell structure is presented where the effects of fluorine (F) incorporation on the outmost shell of the ZnO-CNT structure are studied. The samples prepared ranged from a short 2 min to a 30 min immersion in carbon tetraflouride (CF 4 ) plasma. In addition, its effects on the electron emission properties also studied and it is shown that the plasma immersions create thinner field emitters with sharp tiny wrinkles giving rise to more electron emission sites and higher enhancement factor. In addition, X-ray photoelectron spectroscopy measurements showed that F ions replace O in ZnO coatings during immersion process, thus increasing the electrical conductivity and shifts the Fermi level of ZnO upwards. Both physical and electronic effects further contribute to a lower threshold field.

  5. Preparation of core-shell structured CaCO3 microspheres as rapid and recyclable adsorbent for anionic dyes

    Science.gov (United States)

    Zhao, Mengen; Chen, Zhenhua; Lv, Xinyan; Zhou, Kang; Zhang, Jie; Tian, Xiaohan; Ren, Xiuli; Mei, Xifan

    2017-09-01

    Core-shell structured CaCO3 microspheres (MSs) were prepared by a facile, one-pot method at room temperature. The adsorbent dosage and adsorption time of the obtained CaCO3 MSs were investigated. The results suggest that these CaCO3 MSs can rapidly and efficiently remove 99-100% of anionic dyes within the first 2 min. The obtained CaCO3 MSs have a high Brunauer-Emmett-Teller surface area (211.77 m2 g-1). In addition, the maximum adsorption capacity of the obtained CaCO3 MSs towards Congo red was 99.6 mg g-1. We also found that the core-shell structured CaCO3 MSs have a high recycling capability for removing dyes from water. Our results demonstrate that the prepared core-shell structured CaCO3 MSs can be used as an ideal, rapid, efficient and recyclable adsorbent to remove dyes from aqueous solution.

  6. Single and multi-layered core-shell structures based on ZnO nanorods obtained by aerosol assisted chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Sáenz-Trevizo, A.; Amézaga-Madrid, P.; Pizá-Ruiz, P.; Antúnez-Flores, W.; Ornelas-Gutiérrez, C.; Miki-Yoshida, M., E-mail: mario.miki@cimav.edu.mx

    2015-07-15

    Core–shell nanorod structures were prepared by a sequential synthesis using an aerosol assisted chemical vapor deposition technique. Several samples consisting of ZnO nanorods were initially grown over TiO{sub 2} film-coated borosilicate glass substrates, following the synthesis conditions reported elsewhere. Later on, a uniform layer consisting of individual Al, Ni, Ti or Fe oxides was grown onto ZnO nanorod samples forming the so-called single MO{sub x}/ZnO nanorod core–shell structures, where MO{sub x} was the metal oxide shell. Additionally, a three-layer core–shell sample was developed by growing Fe, Ti and Fe oxides alternately, onto the ZnO nanorods. The microstructure of the core–shell materials was characterized by grazing incidence X-ray diffraction, scanning and transmission electron microscopy. Energy dispersive X-ray spectroscopy was employed to corroborate the formation of different metal oxides. X-ray diffraction outcomes for single core–shell structures showed solely the presence of ZnO as wurtzite and TiO{sub 2} as anatase. For the multi-layered shell sample, the existence of Fe{sub 2}O{sub 3} as hematite was also detected. Morphological observations suggested the existence of an outer material grown onto the nanorods and further microstructural analysis by HR-STEM confirmed the development of core–shell structures in all cases. These studies also showed that the individual Al, Fe, Ni and Ti oxide layers are amorphous; an observation that matched with X-ray diffraction analysis where no apparent extra oxides were detected. For the multi-layered sample, the development of a shell consisting of three different oxide layers onto the nanorods was found. Overall results showed that no alteration in the primary ZnO core was produced during the growth of the shells, indicating that the deposition technique used herein was and it is suitable for the synthesis of homogeneous and complex nanomaterials high in quality and purity. In addition

  7. PARCS - A pre-stressed and reinforced concrete shell element for analysis of containment structures

    International Nuclear Information System (INIS)

    Buragohain, D.N.; Mukherjee, A.

    1993-01-01

    Containment structures are designed as pressure vessels against a huge internal pressure build up in the event of a postulated LOCA. In such situations the containment structures experience predominantly in-plane stress in tension. Therefore, pre-stressed concrete has been very frequently used for the construction of containment. For larger plants a dual containment with a pre-stressed concrete inner containment and a reinforced concrete outer containment has been adopted. These structures are required to perform within very stringent safety requirements under extremely severe loading. Naturally, their design has attracted a lot of investigators and a huge volume of literature has been published in previous SMiRT conferences. However, it seems that the structural modeling of the containment has not developed accordingly. It is a common practice to consider the concrete section only in the model and the effects of pre-stress and reinforcements are usually neglected. This is due to the difficulty in including these effects without generating an unduly large model. To include these effects using the existing software, the concrete can be modeled with 3D elements. The reinforcements can be included in the model as bar or cable elements. However, that would require a nodal line along every reinforcement. Therefore, this method would generate a huge model unmanageable even with modern computing facilities. Alternatively, the reinforcements can be assumed to be smeared uniformly within the structure and an average property can be included. This model is acceptable when the reinforcements are very closely spaced. However, for sparsely spaced reinforcements it would result in loss of accuracy, especially in important areas like the vicinity of large openings. In this paper a shell element for the analysis of pre-stressed and reinforced concrete structures has been proposed which alleviates this difficulty. This element can accommodate the reinforcing bars or cables anywhere

  8. (3He,α) reaction mechanism at high energy and neutron inner shell structure

    International Nuclear Information System (INIS)

    Wiele, J. van de.

    1980-01-01

    The ( 3 He,α) reaction on 12 C, 16 O, 28 Si, 58 Ni, 90 Zr, 118 Sn, 124 Sn and 208 Pb targets has been studied at Esub( 3 He) = 217 MeV (or 205 MeV) in order to investigate the reaction mechanism at high energy and large momentum transfer. The reaction yields large cross sections at very forward angles and strongly enhances the largest orbital momentum transfer. The angular distribution shapes are well reproduced in the frame-work of the Z-R- D.W.B.A. analysis if we use a unique empirical α-potential: Vsub(α)(Esub(α)) = Vsub( 3 He)(3/4 Esub(α)) + Vsub(n)(1/4 Esub(α)). The excitation energy spectra have been measured up to 100 MeV in the residual light and medium nuclei and up to about 16 MeV in heavy nuclei. In addition to the well-known low-lying levels, peaks or broad structures are observed for each nucleus at higher excitation energies. They are attributed to pick up from inner shells: 1s( 11 C and 15 O), 1p( 27 Si), 1d5/2 + 1p( 57 Ni), 1f7/2( 89 Zr) 1g9/2 117 Sn, 123 Sn and 1h11/2( 207 Pb). Selectivity and localization of direct and indirect pick up ( 3 He,α) reactions were studied. Finite range calculations show that this reaction is not very sensitive to the details of the range from function but only to D 0 coefficient and range R. A microscopic α-nucleus optical potential calculated with n-n dependent and independent density forces is able to reproduce both elastic scattering and pick up reaction angular distributions [fr

  9. Nuclear structure in the vicinity of shell closures far from stability

    International Nuclear Information System (INIS)

    Grawe, H.; Gorska, M.; Doering, J.

    2000-09-01

    The status of experimental approach to 100 Sn and 78 Ni is reviewed. Revised single particle energies for neutrons are deduced for the N=Z=50 shell closure and evidence for low lying I π =2 + and 3 - states is presented. Moderate E2 polarization charges of 0.1 e and 0.6 e are found to reproduce the experimental data when core excitation of 100 Sn is properly accounted for in the shell model. For the neutron rich Ni region no conclusive evidence for an N=40 subshell is found, whereas firm evidence for the persistence of the N=50 shell at 78 Ni is inferred from the existence of seniority isomers. The disappearance of this isomerism in the mid νg 9/2 shell is discussed. The spectroscopy of 216 Th disproves the existence of a Z=92 shell gap as predicted by some recent mean field calculations. Inversion of the πh 9/2 and f 7/2 orbitals at Z=90 is ascribed to the coupling of the f 7/2 (and i 13/2 ) protons to the low-lying 3 - state (ℎω 3 =1.69 MeV). (orig.)

  10. CCDC 1449335: Experimental Crystal Structure Determination : (1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-(4-methylbenzoato)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.; Vummaleti, Sai V. C.; Cavallo, Luigi; White, Andrew J. P.; Nolan, Steven P.; Hii, King Kuok (Mimi)

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  11. CCDC 1449334: Experimental Crystal Structure Determination : Benzoato-(1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.; Vummaleti, Sai V. C.; Cavallo, Luigi; White, Andrew J. P.; Nolan, Steven P.; Hii, King Kuok (Mimi)

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  12. CCDC 1449336: Experimental Crystal Structure Determination : (1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-(4-chlorobenzoato)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.; Vummaleti, Sai V. C.; Cavallo, Luigi; White, Andrew J. P.; Nolan, Steven P.; Hii, King Kuok (Mimi)

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  13. CCDC 1449333: Experimental Crystal Structure Determination : Acetato-(1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.; Vummaleti, Sai V. C.; Cavallo, Luigi; White, Andrew J. P.; Nolan, Steven P.; Hii, King Kuok (Mimi)

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  14. CCDC 1030163: Experimental Crystal Structure Determination : (mu-phenolato)-bis(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)-di-gold tetrafluoroborate dichloromethane solvate

    KAUST Repository

    Gó mez-Suá rez, Adriá n; Oonishi, Yoshihiro; Martin, Anthony R.; Vummaleti, Sai V. C.; Nelson, David J.; Cordes, David B.; Slawin, Alexandra M. Z.; Cavallo, Luigi; Nolan, Steven P.; Poater, Albert

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  15. CCDC 934854: Experimental Crystal Structure Determination : 2,2'-(5,9,14,18-tetrakis(4-(trifluoromethyl)phenyl)heptacene-7,16-diylidene)dimalononitrile chloroform solvate

    KAUST Repository

    Ye, Qun; Chang, Jingjing; Huang, Kuo-Wei; Dai, Gaole; Chi, Chunyan

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  16. CCDC 1468927: Experimental Crystal Structure Determination : 5,13-dimesitylbenzo[4,5]cyclohepta[1,2-b]fluorene acetonitrile solvate

    KAUST Repository

    Yang, Xuejin; Shi, Xueliang; Aratani, Naoki; Goncalves, Theo; Huang, Kuo-Wei; Yamada, Hiroko; Chi, Chunyan; Miao, Qian

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from

  17. A quantum mechanical strategy to investigate the structure of liquids: the cases of acetonitrile, formamide, and their mixture.

    Science.gov (United States)

    Mennucci, Benedetta; da Silva, Clarissa O

    2008-06-05

    A computational strategy based on quantum mechanical (QM) calculations and continuum solvation models is used to investigate the structure of liquids (either neat liquids or mixtures). The strategy is based on the comparison of calculated and experimental spectroscopic properties (IR-Raman vibrational frequencies and Raman intensities). In particular, neat formamide, neat acetonitrile, and their equimolar mixture are studied comparing isolated and solvated clusters of different nature and size. In all cases, the study seems to indicate that liquids, even when strongly associated, can be effectively modeled in terms of a shell-like system in which clusters of strongly interacting molecules (the microenvironments) are solvated by a polarizable macroenvironment represented by the rest of the molecules. Only taking into proper account both these effects can a correct picture of the liquid structure be achieved.

  18. Au@Pd core-shell nanobricks with concave structures and their catalysis of ethanol oxidation.

    Science.gov (United States)

    Wang, Wenjin; Zhang, Jie; Yang, Shengchun; Ding, Bingjun; Song, Xiaoping

    2013-10-01

    Au@Pd core-shell nanobricks (CNBs) with concave surfaces and Pd shells with a thickness of approximately 5 nm were synthesized by co-reduction of HAuCl4 and H2 PdCl4 in the presence of Au seeds and Ag ions. These as-synthesized concave CNBs exhibit significantly enhanced catalytic activity for the electrooxidation of ethanol in alkaline media compared to the commercially-used Pd black. The improved performance of the Au@Pd CNBs can be attributed to the exposed stepped surfaces, high-index facets, and the synergistic effects of the core and shell metals. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Enthalpy-entropy compensation: the role of solvation.

    Science.gov (United States)

    Dragan, Anatoliy I; Read, Christopher M; Crane-Robinson, Colyn

    2017-05-01

    Structural modifications to interacting systems frequently lead to changes in both the enthalpy (heat) and entropy of the process that compensate each other, so that the Gibbs free energy is little changed: a major barrier to the development of lead compounds in drug discovery. The conventional explanation for such enthalpy-entropy compensation (EEC) is that tighter contacts lead to a more negative enthalpy but increased molecular constraints, i.e., a compensating conformational entropy reduction. Changes in solvation can also contribute to EEC but this contribution is infrequently discussed. We review long-established and recent cases of EEC and conclude that the large fluctuations in enthalpy and entropy observed are too great to be a result of only conformational changes and must result, to a considerable degree, from variations in the amounts of water immobilized or released on forming complexes. Two systems exhibiting EEC show a correlation between calorimetric entropies and local mobilities, interpreted to mean conformational control of the binding entropy/free energy. However, a substantial contribution from solvation gives the same effect, as a consequence of a structural link between the amount of bound water and the protein flexibility. Only by assuming substantial changes in solvation-an intrinsically compensatory process-can a more complete understanding of EEC be obtained. Faced with such large, and compensating, changes in the enthalpies and entropies of binding, the best approach to engineering elevated affinities must be through the addition of ionic links, as they generate increased entropy without affecting the enthalpy.

  20. Large-scale micromagnetic simulation of Nd-Fe-B sintered magnets with Dy-rich shell structures

    Directory of Open Access Journals (Sweden)

    T. Oikawa

    2016-05-01

    Full Text Available Large-scale micromagnetic simulations have been performed using the energy minimization method on a model with structural features similar to those of Dy grain boundary diffusion (GBD-processed sintered magnets. Coercivity increases as a linear function of the anisotropy field of the Dy-rich shell, which is independent of Dy composition in the core as long as the shell thickness is greater than about 15 nm. This result shows that the Dy contained in the initial sintered magnets prior to the GBD process is not essential for enhancing coercivity. Magnetization reversal patterns indicate that coercivity is strongly influenced by domain wall pinning at the grain boundary. This observation is found to be consistent with the one-dimensional pinning theory.

  1. Laser spectroscopy of cadmium isotopes: probing the nuclear structure between the neutron 50 and 82 shell closures

    CERN Multimedia

    Blaum, K; Stroke, H H; Krieger, A R

    We propose to study the isotopic chain of cadmium with high-resolution laser spectroscopy for the first time. Our goal is to determine nuclear spins, moments and root-mean-square charge radii of ground and isomeric states between the neutron 50 and 82 shell closures, contributing decisively to a better understanding of the nuclear structure in the vicinity of the doubly-magic $^{100}$Sn and $^{132}$Sn. On the neutron-rich side this is expected to shed light on a shell-quenching hypothesis and consequently on the duration of the r-process along the waiting-point nuclei below $^{130}$Cd. On the neutron-deficient side it may elucidate the role of the cadmium isotopes in the rp-process for rapidly accreting neutron stars.

  2. Facile synthesis of core-shell Cu2O@ ZnO structure with enhanced photocatalytic H2 production

    Science.gov (United States)

    Zhang, Yong-Hui; Jiu, Bei-Bei; Gong, Fei-Long; Lu, Kuan; Jiang, Nan; Zhang, Hao-Li; Chen, Jun-Li

    2018-05-01

    Core-shell Cu2O@ZnO composites were synthesized successfully based on a one-pot hydrothermal method in the presence of dioctyl sulfosuccinate sodium salt (AOT) surfactant. The Cu2O can be converted to rough core-shell Cu2O@ZnO structure by adjusting the amount of zinc powder added. The as-synthesized Cu2O@ZnO composites exhibited excellent photocatalytic activity and the amount of H2 generated using these composites was 4.5-fold more than that produced with Cu2O cubes. A possible photocatalytic mechanism for the Cu2O@ZnO composites with enhanced photocatalytic activity could be the separation by ZnO of the effective charge carriers.

  3. PREFACE: 11th International Spring Seminar on Nuclear Physics: Shell Model and Nuclear Structure - achievements of the past two decades

    Science.gov (United States)

    2015-02-01

    The 11th International Seminar on Nuclear Physics was held in Ischia from May 12 to May 16, 2014. This Seminar was dedicated to Aldo Covello, who has been the promoter of this series of meetings, which started in Sorrento in 1986 and continued with meetings held every two or three years in the Naples area. Aldo's idea was to offer to a group of researchers, actively working in selected fields of Nuclear Physics, the opportunity to confront their points of view in a lively and informal way. The choice for the period of the year, Spring, as well as the sites chosen reflected this intent. The first meeting was of a purely theoretical nature, but it was immediately clear that the scope of these conferences needed to be enlarged calling into play the experimental community. Then, starting from the second meeting, all the following ones have been characterized by fruitful discussion between theoretical and experimental researchers on current achievements and future developments of nuclear structure. This may be read, in fact, as one of the motivating factors for Aldo's election as Fellow of the American Physical Society in 2008 "... for his outstanding contributions to the international nuclear physics community by providing, for over two decades, a venue for theorists and experimentalists to share their latest ideas." The present meeting, organized by Aldo's former students and with the benefit of his suggestions, has maintained this tradition. The title "Shell model and nuclear structure: achievements of the past two decades" recalls that of the 2nd International Spring Seminar "Shell Model and Nuclear Structure: where do we stand?". The main aim of this 11th Seminar was, in fact, to discuss the changes of the past two decades on our view of nuclei in terms of shell structure as well as the perspectives of the shell model, which has been one of the key points in Aldo's research. This point is well accounted by the Opening Speech of Igal Talmi, one of the fathers of the

  4. Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD plus DFT-D

    DEFF Research Database (Denmark)

    van de Streek, Jacco

    2015-01-01

    With only a 2.6 Å resolution laboratory powder diffraction pattern of the phase of Pigment Yellow 181 (P.Y. 181) available, crystal-structure solution and Rietveld refinement proved challenging; especially when the crystal structure was shown to be a triclinic dimethylsulfoxide N-methyl-2...... of commercial interest, additional experiments were not economically feasible and additional dispersion-corrected density functional theory (DFT-D) calculations were employed to confirm the correctness of the crystal structure. After the correctness of the structure had been ascertained, the bond lengths...

  5. Studies on II-VI and III-V semiconductor nanostructures. Introduction of the core/shell/shell structure and development of CdSe nanocrystals in an automatized procedure; Untersuchungen an II-VI und III-V Halbleiternanostrukturen. Einfuehrung der Core/shell/shell-Struktur und Darstellung von CdSe-Nanokristallen in einem automatisierten Verfahren

    Energy Technology Data Exchange (ETDEWEB)

    Mekis, I.

    2005-11-15

    The work in this dissertation is focused on the development and characterization of fluorescent II-VI and III-V-Nanomaterials. Highly luminescent and photostable Nanocrystals with narrow size distributions were prepared. It was shown that nearly monodisperse CdSe-Nanocrystals could be prepared from Cd(Ac){sub 2} and TOPSe in a mixture of TOPO/TOP/HDA/TDPA. Nearly monodisperse CdSe/CdS-Core/shell-Nanocrystals have been prepared in a one-pot-synthesis by injection of H{sub 2}S-Gas into a freshly prepared crude solution of CdSe. The passivation of the CdSe-core with an inorganic shell of CdS resulted in the drastic improvement of the photoluminescence-efficiency of the colloidal solution. Reproducible room-temperature quantum yields reached up to a value of 85%. Photostability investigations have proved the enhanced stability of CdSe/CdS-Nanocrystals compared to CdSe-Nanocrystals under illumination with UV-Light. A novel type of luminescent semiconductor nanocrystal structure has been developed, consisting of a CdSe core and two anorganic shells. Highly fluorescent and nearly monodisperse CdSe/CdS/ZnS- and CdSe/ZnSe/ZnS-Core/shell/shell-nanocrystals have been prepared via organometallic- and acetate-precursors. The Core/she ll/shell particles reached reproducible room-temperature quantum yields up to 85%. Photostability investigations among CdSe-core, CdSe/CdS-Core/shell- and CdSe/CdS/ZnS- Core/shell/-shell-nanocrystals under illumination with UV-light have proved the highest photostability of the Core/shell/shell-particles. The photostabilities of CdSe/ZnSe/ZnS-and CdSe/ZnS-nanocrystals were compared under illumination with intense laser-beam in air. Another part of this work focused on the development of an automated synthesis procedure of CdSe-nanocrystals by constructing and implementing a flow-reactor system. The size and structure of prepared nanocrystals depended considerably on the Cd:Se-precursorratio and the flow-rate. The preparation of CdSe using Cd(Ac)2

  6. CCDC 1419407: Experimental Crystal Structure Determination : (benzo[h]quinolin-10-ylmethylene)-dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-ruthenium dichloromethane solvate

    KAUST Repository

    Pump, Eva

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 1030163: Experimental Crystal Structure Determination : (mu-phenolato)-bis(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)-di-gold tetrafluoroborate dichloromethane solvate

    KAUST Repository

    Gómez-Suárez, Adrián

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 973618: Experimental Crystal Structure Determination : Chloro-(2-(bis(2-methoxyphenyl)phosphino)-N-(2,6-di-isopropylphenyl)benzenesulfonamide)-methyl-palladium dichloromethane solvate

    KAUST Repository

    Jian, Zhongbao; Falivene, Laura; Wucher, Philipp; Roesle, Philipp; Caporaso, Lucia; Cavallo, Luigi; Gö ttker-Schnetmann, Inigo; Mecking, Stefan

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1056509: Experimental Crystal Structure Determination : dodecakis(mu5-Benzene-1,3-dithiolato)-tetrakis(triphenylphosphine)-nonacosa-silver N,N-dimethylformamide solvate

    KAUST Repository

    AbdulHalim, Lina G.; Bootharaju, Megalamane Siddaramappa; Tang, Qing; Del Gobbo, Silvano; AbdulHalim, Rasha; Eddaoudi, Mohamed; Jiang, De-en; Bakr, Osman

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1050931: Experimental Crystal Structure Determination : phenyl-(N,N'-(pyridine-2,6-diyl)-bis(P,P-di-t-butyl(phosphinous amide)))-rhodium benzene solvate

    KAUST Repository

    Wang, Yuan; Zheng, Bin; Pan, Yupeng; Pan, Chengling; He, Lipeng; Huang, Kuo-Wei

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 1428877: Experimental Crystal Structure Determination : tetraphenylphosphonium octadecakis(mu-2,4-dimethylbenzenethiolato)-pentacosa-silver n-hexane dichloromethane solvate

    KAUST Repository

    Joshi, Chakra Prasad

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 873769: Experimental Crystal Structure Determination : (1,3-bis(2,6-Di-isopropylphenyl)imidazol-2-ylidene)-(formato-O)-hydrido-(tricyclohexylphosphine)-palladium tetrahydrofuran solvate

    KAUST Repository

    Broggi, Julie; Jurčí k, Vá clav; Songis, Olivier; Poater, Albert; Cavallo, Luigi; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 992954: Experimental Crystal Structure Determination : chloro-bis(1-cyclododecyl-3-mesitylimidazol-2-ylidene)-(2-(isopropoxy)benzylidene)-ruthenium tetrafluoroborate ethyl acetate solvate

    KAUST Repository

    Rouen, Mathieu

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 965628: Experimental Crystal Structure Determination : trichloro-(2,6-bis(1H-pyrazol-1-yl)pyridine)-chromium(iii) N,N-dimethylformamide solvate

    KAUST Repository

    Gong, Dirong

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 965627: Experimental Crystal Structure Determination : trichloro-(1,1'-(pyridine-2,6-diyl)bis(N-(4-methylphenyl)ethanimine))-chromium(iii) dichloromethane solvate hemihydrate

    KAUST Repository

    Gong, Dirong

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 997386: Experimental Crystal Structure Determination : 1,1'-methylenebis(3-(2-furyl)-1H-imidazol-3-ium) bis(hexafluorophosphate) acetonitrile solvate

    KAUST Repository

    Rieb, Julia; Raba, Andreas; Haslinger, Stefan; Kaspar, Manuel; Pö thig, Alexander; Cokoja, Mirza; Basset, Jean-Marie; Kü hn, Fritz E.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 973622: Experimental Crystal Structure Determination : (2-(bis(2-Methoxyphenyl)phosphino)-N-(2-(trifluoromethyl)phenyl)benzenesulfonamidato)-methyl-pyridine-palladium dichloromethane solvate

    KAUST Repository

    Jian, Zhongbao

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 1449336: Experimental Crystal Structure Determination : (1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-(4-chlorobenzoato)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 1449334: Experimental Crystal Structure Determination : Benzoato-(1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1063885: Experimental Crystal Structure Determination : (2-(bis(2-methoxyphenyl)phosphanyl)benzene-1-sulfonato)-(1-(furan-2-yl)ethan-1-ido)-palladium benzene solvate

    KAUST Repository

    Jian, Zhongbao

    2017-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 969734: Experimental Crystal Structure Determination : catena-[hexakis(mu-isonicotinato)-hexakis(mu-5-aminoisophthalato)-(mu-oxo)-diaqua-hydroxy-tri-chromium-hexa-zinc methanol solvate dihydrate

    KAUST Repository

    Schoedel, Alexander; Boyette, Wesley; Wojtas, Lukasz; Eddaoudi, Mohamed; Zaworotko, Michael J.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 969731: Experimental Crystal Structure Determination : catena-[hexakis(mu-2,5-furandicarboxylato)-hexakis(mu-isonicotinato)-(mu-oxo)-tris(methanol)-tri-chromium-hexa-zinc methanol solvate

    KAUST Repository

    Schoedel, Alexander; Boyette, Wesley; Wojtas, Lukasz; Eddaoudi, Mohamed; Zaworotko, Michael J.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 969732: Experimental Crystal Structure Determination : catena-[hexakis(mu-isonicotinato)-hexakis(mu-isophthalato)-(mu-oxo)-diaqua-(hydroxo)-tri-chromium-hexa-zinc methanol solvate

    KAUST Repository

    Schoedel, Alexander; Boyette, Wesley; Wojtas, Lukasz; Eddaoudi, Mohamed; Zaworotko, Michael J.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1444726: Experimental Crystal Structure Determination : catena-[bis(mu-4-(pyrimidin-5-yl)benzoato)-(mu-iodo)-di-copper N,N-dimethylformamide solvate hydrate

    KAUST Repository

    Abdul Halim, Racha Ghassan

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1014178: Experimental Crystal Structure Determination : (2,2'-bipyridine-6,6'-dicarboxylato)-bis(6-methoxyisoquinoline)-ruthenium methanol solvate trihydrate

    KAUST Repository

    Richmond, Craig J.; Matheu, Roc; Poater, Albert; Falivene, Laura; Benet-Buchholz, Jordi; Sala, Xavier; Cavallo, Luigi; Llobet, Antoni

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 896036: Experimental Crystal Structure Determination : (2-((2-(Cyclohexyloxy)phenyl)-(2,6-dimethoxyphenyl)phosphino)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium unknown solvate

    KAUST Repository

    Neuwald, Boris; Caporaso, Lucia; Cavallo, Luigi; Mecking, Stefan

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 992440: Experimental Crystal Structure Determination : hydrido-((1,2-phenylenebis(methylene))bis(bis(adamantan-1-yl)phosphine))-triphenylphosphine-palladium(ii) trifluoromethanesulfonate methanol solvate

    KAUST Repository

    Christl, Josefine T.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 1047858: Experimental Crystal Structure Determination : catena-[propane-1,3-diaminium tetrakis(mu-selenido)-germanium-manganese tetrahydropyrimidin-2(1H)-one solvate

    KAUST Repository

    Zhang, Guodong; Li, Peizhou; Ding, Junfeng; Liu, Yi; Xiong, Wei-Wei; Nie, Lina; Wu, Tao; Zhao, Yanli; Tok, Alfred Iing Yoong; Zhang, Qichun

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 1044642: Experimental Crystal Structure Determination : catena-[(mu-5-[(pyridin-4-ylcarbonyl)amino]benzene-1,3-dicarboxylato)-copper unknown solvate

    KAUST Repository

    Chen, Zhijie

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1449335: Experimental Crystal Structure Determination : (1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-(4-methylbenzoato)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 897155: Experimental Crystal Structure Determination : (2-(bis(2-methoxyphenyl)phosphino)benzenesulfonato)-(2-((2-methoxyphenyl)(methyl)phosphino)benzenesulfonato)-palladium(ii) methanol solvate

    KAUST Repository

    Rünzi, Thomas

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 866162: Experimental Crystal Structure Determination : dichloro-(1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene)-(2-(isopropoxycarbonyl)-5-methoxybenzylidene)-ruthenium dichloromethane solvate

    KAUST Repository

    Leitgeb, A.

    2012-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 1449333: Experimental Crystal Structure Determination : Acetato-(1,3-bis(2,6-di-isopropylphenyl)imidazolidin-2-ylidene)-silver(i) dichloromethane solvate

    KAUST Repository

    Wong, Valerie H. L.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 897157: Experimental Crystal Structure Determination : (2-(bis(2-methoxyphenyl)phosphino)benzenesulfonato)(2-(ethyl(2-methoxyphenyl)phosphino)benzenesulfonato)palladium methanol solvate

    KAUST Repository

    Rünzi, Thomas

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 843466: Experimental Crystal Structure Determination : Dichloro-(1-cyclododecyl-3-mesitylimidazolidin-2-ylidene)-(3-phenyl-1H-inden-1-ylidene)-(tricyclohexylphosphine)-ruthenium unknown solvate

    KAUST Repository

    Rouen, Mathieu

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 788104: Experimental Crystal Structure Determination : bis(mu~2~-Chloro)-bis(hydrogen-bis(diphenylphosphinito-P,P')-palladium) dichloromethane solvate

    KAUST Repository

    Marziale, Alexander N.

    2011-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 1411424: Experimental Crystal Structure Determination : catena-[dimethylammonium hexakis(mu-fumarato)-octakis(mu-hydroxo)-hexaaqua-hexa-yttrium N,N-dimethylformamide solvate

    KAUST Repository

    Assen, Ayalew H.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 1411423: Experimental Crystal Structure Determination : catena-[dimethylammonium hexakis(mu-fumarato)-octakis(mu-hydroxo)-hexa-terbium N,N-dimethylformamide solvate hexahydrate

    KAUST Repository

    Assen, Ayalew H.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 1410948: Experimental Crystal Structure Determination : catena-[Dimethylammonium tris(mu4-1,4-naphthalenedicarboxylato)-tetrakis(mu3-hydroxo)-triaqua-tri-europium unknown solvate

    KAUST Repository

    Xue, Dongxu

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 954773: Experimental Crystal Structure Determination : Dimethylammonium tri-terbium tris(4-(tetrazol-2-id-5-yl)benzoate) tetrahydroxide trihydrate unknown solvate

    KAUST Repository

    Xue, Dongxu

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 954774: Experimental Crystal Structure Determination : Dimethylammonium tri-terbium tris(4'-(tetrazol-2-id-5-yl)biphenyl-4-carboxylate) tetrahydroxide trihydrate unknown solvate

    KAUST Repository

    Xue, Dongxu

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1410946: Experimental Crystal Structure Determination : catena-[dimethylammonium tris(mu-naphthalene-1,4-dicarboxylato)-tetrakis(mu-hydroxo)-triaqua-tri-terbium(iii) unknown solvate

    KAUST Repository

    Xue, Dongxu

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 954771: Experimental Crystal Structure Determination : Dimethylammonium tri-yttrium tris(4'-(tetrazol-2-id-5-yl)biphenyl-4-carboxylate) tetrahydroxide trihydrate unknown solvate

    KAUST Repository

    Xue, Dongxu

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1410947: Experimental Crystal Structure Determination : catena-[Dimethylammonium tris(mu4-1,4-naphthalenedicarboxylato)-tetrakis(mu3-hydroxo)-triaqua-tri-yttrium unknown solvate

    KAUST Repository

    Xue, Dongxu

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 1434048: Experimental Crystal Structure Determination : 1-(Hexyloxy)-7,13-dimesitylbenzo[fg]indeno[1,2-b]anthracene toluene solvate

    KAUST Repository

    Hu, Pan; Lee, Sangsu; Seng, Herng Tun; Aratani, Naoki; Zheng, Bin; Yamada, Hiroko; Huang, Kuo-Wei; Ding, Jun; Kim, Dongho; Wu, Jishan

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. CCDC 914601: Experimental Crystal Structure Determination : catena-(bis(mu~2~-4,4'-Ethyne-1,2-diyldipyridine)-(mu~2~-hexafluorosilicato)-copper(ii) methanol solvate)

    KAUST Repository

    Nugent, P.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  7. CCDC 914600: Experimental Crystal Structure Determination : catena-(bis(mu~2~-4,4'-Ethyne-1,2-diyldipyridine)-(mu~2~-hexafluorosilicato)-copper(ii) unknown solvate)

    KAUST Repository

    Nugent, P.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  8. CCDC 897156: Experimental Crystal Structure Determination : bis(2-(bis(2-methoxyphenyl)phosphino)benzenesulfonato)-palladium(ii) 1,1,2,2-tetrachloroethane solvate

    KAUST Repository

    Rünzi, Thomas

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  9. CCDC 860713: Experimental Crystal Structure Determination : catena-[dimethylammonium (mu-5,5'-ethyne-1,2-diyldiisophthalato)-indium N,N-dimethylformamide dimethyl sulfoxide solvate monohydrate

    KAUST Repository

    Zheng, Bing; Sun, Xiaodong; Li, Guanghua; Cairns, Amy J.; Kravtsov, Victor Ch.; Huo, Qisheng; Liu, Yunling; Eddaoudi, Mohamed

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  10. CCDC 1044083: Experimental Crystal Structure Determination : catena-[(mu-5-(5-amino-1H-tetrazol-1-yl)isophthalato)-copper unknown solvate

    KAUST Repository

    Hu, Tong-Liang; Wang, Hailong; Li, Bin; Krishna, Rajamani; Wu, Hui; Zhou, Wei; Zhao, Yunfeng; Han, Yu; Wang, Xue; Zhu, Weidong; Yao, Zizhu; Xiang, Shengchang; Chen, Banglin

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  11. CCDC 1061183: Experimental Crystal Structure Determination : catena-[hexakis(mu-4-(3,5-dicarboxylatophenyl)pyrazolato)-bis(mu-oxo)-dodecaoxo-dodeca-copper unknown solvate

    KAUST Repository

    Gao, Wen-Yang; Cai, Rong; Pham, Tony; Forrest, Katherine A.; Hogan, Adam; Nugent, Patrick; Williams, Kia; Wojtas, Lukasz; Luebke, Ryan; Weseliński, Łukasz J.; Zaworotko, Michael J.; Space, Brian; Chen, Yu-Sheng; Eddaoudi, Mohamed; XiaodongShi,; Ma, Shengqian

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  12. CCDC 977279: Experimental Crystal Structure Determination : dichloro-(1,3-dimesitylimidazolidin-2-ylidene)-(2-(ethoxycarbonyl)-4-nitrobenzylidene)-ruthenium unknown solvate

    KAUST Repository

    Pump, Eva

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 999630: Experimental Crystal Structure Determination : dibenzyl-(2,2'-(((2-phenylethyl)imino)bis(methylene))bis(4,6-di-t-butylphenolato))-zirconium toluene solvate

    KAUST Repository

    Gowda, Ravikumar R.; Caporaso, Lucia; Cavallo, Luigi; Chen, Eugene Y.-X.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. CCDC 943024: Experimental Crystal Structure Determination : (mu~3~-Oxo)-hexakis(mu~2~-4-ammoniobenzoato)-tris(methanol)-tri-chromium heptanitrate chloroform methanol solvate hydrate

    KAUST Repository

    Elsaidi, Sameh K.

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  15. CCDC 1521591: Experimental Crystal Structure Determination : dotriacontakis(mu-2,4-dimethylbenzenethiolato)-octakis(triphenylphosphine)-heptahexaconta-silver tris(tetraphenylborate) unknown solvate

    KAUST Repository

    Alhilaly, Mohammad J.

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  16. CCDC 945381: Experimental Crystal Structure Determination : 1-Cyclododecyl-3-(4-hydroxy-2,6-dimethylphenyl)-1H-imidazol-3-ium chloride chloroform solvate

    KAUST Repository

    Queval, Pierre; Jahier, Claire; Rouen, Mathieu; Artur, Isabelle; Legeay, Jean-Christophe; Falivene, Laura; Toupet, loic; Cré visy, Christophe; Cavallo, Luigi; Basle, Olivier; Mauduit, Marc

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  17. CCDC 1050930: Experimental Crystal Structure Determination : Chloro-(N,N'-(pyridine-2,6-diyl)bis(P,P-di-t-butyl(phosphinous amide)))-rhodium tetrahydrofuran solvate

    KAUST Repository

    Wang, Yuan

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  18. CCDC 933141: Experimental Crystal Structure Determination : (2-(bis(2,4,6-Trimethoxyphenyl)phosphino)benzenesulfonato)-(2,6-dimethylpyridine)-methyl-palladium dichloromethane solvate

    KAUST Repository

    Neuwald, B.; Falivene, L.; Caporaso, L.; Cavallo, Luigi; Mecking, S.

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  19. CCDC 977700: Experimental Crystal Structure Determination : Acetone-(2-(bis(2-methoxyphenyl)phosphino)-N-(2,6-di-isopropylphenyl)benzenesulfonamidato)-methyl-palladium pentane solvate

    KAUST Repository

    Jian, Zhongbao

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  20. CCDC 1006896: Experimental Crystal Structure Determination : 1,3,5-tris(4-(2,4-Diamino-1,3,5-triazin-6-yl)phenyl)benzene unknown solvate

    KAUST Repository

    Li, Peng; He, Yabing; Zhao, Yunfeng; Weng, Linhong; Wang, Hailong; Krishna, Rajamani; Wu, Hui; Zhou, Wei; O'Keeffe, Michael; Han, Yu; Chen, Banglin

    2014-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  1. CCDC 1408291: Experimental Crystal Structure Determination : catena-[(mu-5-(4H-1,2,4-triazol-4-yl)isophthalato)-copper unknown solvate

    KAUST Repository

    Eubank, Jarrod F.

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  2. CCDC 1468927: Experimental Crystal Structure Determination : 5,13-dimesitylbenzo[4,5]cyclohepta[1,2-b]fluorene acetonitrile solvate

    KAUST Repository

    Yang, Xuejin

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  3. CCDC 934854: Experimental Crystal Structure Determination : 2,2'-(5,9,14,18-tetrakis(4-(trifluoromethyl)phenyl)heptacene-7,16-diylidene)dimalononitrile chloroform solvate

    KAUST Repository

    Ye, Qun

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  4. CCDC 1046719: Experimental Crystal Structure Determination : catena-[(mu-2,5-dioxidoterephthalato)-(mu-carbon dioxide)-di-zinc unknown solvate

    KAUST Repository

    Luo, Feng

    2016-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  5. CCDC 969735: Experimental Crystal Structure Determination : catena-[hexakis(mu-isonicotinato)-hexakis(mu-5-nitroisophthalato)-(mu-oxo)-diaqua-hydroxy-tri-chromium-hexa-zinc methanol solvate

    KAUST Repository

    Schoedel, Alexander

    2013-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  6. Palm-Kernel Shell Concrete For Structural Use – A Preliminary ...

    African Journals Online (AJOL)

    The paper reports on the results of an investigation into the physical and strength characteristics of concrete (norminal mixes), which contains crushed palm-kernel shell as fine aggregates instead of normal river sand. 66 No beams of 100mm x 100mm x 500mm sizes and 396 No 100mm cubes as well were tested with ...

  7. Structural and magnetic properties of CoO-Pt core-shell nanoparticles

    Czech Academy of Sciences Publication Activity Database

    Zeleňáková, A.; Zeleňák, V.; Michalik, Štefan; Kováč, J.; Meisel, M. W.

    2014-01-01

    Roč. 89, č. 10 (2014), "104417-1"-"104417-10" ISSN 1098-0121 Institutional support: RVO:68378271 Keywords : CoO-Pt core shell nanoparticles * superparamagnetism * superspin glass state * x-ray diffraction * x-ray absorption spectroscopy Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 3.736, year: 2014

  8. Bird's nest-like nanographene shell encapsulated Si nanoparticles - Their structural and Li anode properties

    Science.gov (United States)

    Li, Beibei; Jiang, Yizhe; Jiang, Fan; Cao, Daxian; Wang, Hongkang; Niu, Chunming

    2017-02-01

    Bird's nest-like nanographene shell (NGS) encapsulated Si@SiO2 nanoparticles have been prepared by a simple chemical vapor deposition (CVD) method. The shell is comprised of a conformed coating with 4-10 layers of the nanographene, and nanographene spikes with the same thickness grown on the coating surface. The high crystallinity of the shell is demonstrated by XRD, HRTEM and Raman characterization. After SiO2 has been removed, distinctive void space is created between Si core and nested NGS. Statistical estimation from TEM images of 50 Si@void@NGS particles shows that the volume of void space is about 2.82 times of that of Si nanoparticle, sufficient to accommodate volume change from Si to Li15Si4. Evaluation of Si@void@NGS for Li ion anode reveals a specific capacity of 2634 mAh g-1 at a current density of 0.2 A g-1, and an excellent rate and cycling performance. The capacity decreases by 5.2%-2497 mAh g-1 after cycling at current densities of 0.5, 1, 2, 5 10, 20 A g-1. The excellent performance can be attributed to high conductivity and high stability of the shell, which remains intact after repeated cycling.

  9. 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

  10. 1 SUPPLEMENTARY INFORMATION Nonpolar Solvation Dynamics ...

    Indian Academy of Sciences (India)

    IITP

    . S. NP. ( t. ) ( )t. SNeqm. NP. (a). (b). Figure S2. (a) Nonequilibrium solvation response functions calculated after averaging over different number of nonequilibrium trajectories. The response function converges after averaging over more than ...

  11. Solution strategies for linear and nonlinear instability phenomena for arbitrarily thin shell structures

    International Nuclear Information System (INIS)

    Eckstein, U.; Harte, R.; Kraetzig, W.B.; Wittek, U.

    1983-01-01

    In order to describe nonlinear response and instability behaviour the paper starts with the total potential energy considering the basic kinematic equations of a consistent nonlinear shell theory for large displacements and moderate rotations. The material behaviour is assumed to be hyperelastic and isotropic. The incrementation and discretization of the total potential energy leads to the tangent stiffness relation, which is the central equation of computational algorithms based on combined incremental and iterative techniques. Here a symmetrized form of the RIKS/WEMPNER-algorithm for positive and negative load incrementation represents the basis of the nonlinear solution technique. To detect secondary equilibrium branches at points of neutral equilibrium within nonlinear primary paths a quadratic eigenvalue-problem has to be solved. In order to follow those complicated nonlinear response phenomena the RIKS/WEMPNER incrementation/iteration process is combined with a simultaneous solution of the linearized quadratic eigenvalue-problem. Additionally the essentials of a recently derived family of arbitrarily curved shell elements for linear (LACS) and geometrically nonlinear (NACS) shell problems are presented. The main advantage of these elements is the exact description of all geometric properties as well as the energy-equivalent representation of the applied loads in combination with an efficient algorithm to form the stiffness submatrices. Especially the NACS-elements are designed to improve the accuracy of the solution in the deep postbuckling range including moderate rotations. The derived finite elements and solution strategies are applied to a certain number of typical shell problems to prove the precision of the shell elements and to demonstrate the possibilities of tracing linear and nonlinear bifurcation problems as well as snap-through phenomena with and without secondary bifurcation branches. (orig.)

  12. Assembly and luminescence properties of lanthanide-polyoxometalates/polyethyleneimine/SiO{sub 2} particles with core–shell structure

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jun, E-mail: junwang924@yahoo.com.cn; Fan, Shaohua; Zhao, Weiqian; Zhang, Hongyan

    2013-01-01

    In this paper, two lanthanide-polyoxometalate (LnW{sub 10}) complexes were bonded on the surface of the polyethyleneimine (PEI)-modified silica nanoparticles with different sizes, resulting in the formation of LnW{sub 10}/PEI/SiO{sub 2} particles. The hybrid core–shell particles were characterized by infrared, luminescent spectra, scanning electronic microscope, and transmission electronic microscope. The particles obtained exhibit the fine spherical core–shell structure and the excellent luminescence properties. The luminescence spectra studies revealed that the formation of LnW{sub 10}/PEI/SiO{sub 2} particles and the size of particle have an influence on the luminescence properties of lanthanide ions. - Highlights: ► SiO{sub 2}/polyethyleneimine (PEI) shows the chemisorption for Ln-polyoxometalates (LnW{sub 10}). ► The core-shell LnW{sub 10}/PEI/SiO{sub 2} nanoparticles with different sizes were fabricated. ► The hybrid particles exhibit the excellent luminescence properties. ► The sizes of particles affect the luminescence properties of lanthanide ions.

  13. Thermal and magnetic properties of ternary mixed Ising nanoparticles with core–shell structure: Effective-field theory approach

    International Nuclear Information System (INIS)

    Kantar, Ersin; Keskin, Mustafa

    2014-01-01

    We propose a ternary Ising spins (1/2, 1, 3/2) model to investigate the thermal and magnetic properties of magnetic nanoparticles with core–shell structure within the framework of the effective-field theory with correlations. The center site of the core is occupied by σ=±1/2 spin, while those surrounding the center site are occupied by S=±1, 0 spins and the shell sites are occupied by m=±1/2,±3/2 spins. Thermal behaviors of the core and shell magnetizations, susceptibilities and internal energies as well as total magnetization are examined. In order to confirm the stability of the solutions we also investigate the free energy of the system. According to the values of Hamiltonian parameters, the system undergoes first- and second-order phase transitions. Phase diagrams are calculated and discussed in detail. We find that the system exhibits a tricritical point, reentrant and five different type (Q, P, R, S and W) of compensation behaviors that strongly depend on interaction parameters. The results are in good agreement with some experimental and theoretical results. - Highlights: • Thermal and magnetic properties of ternary Ising nanoparticles are studied. • Phase diagrams within the EFT with correlations are calculated and discussed. • The effects of the exchange interactions and crystal field have been studied. • Reentrant phenomena and compensation behaviors have been found

  14. Thermal and magnetic properties of ternary mixed Ising nanoparticles with core–shell structure: Effective-field theory approach

    Energy Technology Data Exchange (ETDEWEB)

    Kantar, Ersin [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Institute of Science, Erciyes University, 38039 Kayseri (Turkey); Keskin, Mustafa, E-mail: keskin@erciyes.edu.tr [Department of Physics, Erciyes University, 38039 Kayseri (Turkey)

    2014-01-15

    We propose a ternary Ising spins (1/2, 1, 3/2) model to investigate the thermal and magnetic properties of magnetic nanoparticles with core–shell structure within the framework of the effective-field theory with correlations. The center site of the core is occupied by σ=±1/2 spin, while those surrounding the center site are occupied by S=±1, 0 spins and the shell sites are occupied by m=±1/2,±3/2 spins. Thermal behaviors of the core and shell magnetizations, susceptibilities and internal energies as well as total magnetization are examined. In order to confirm the stability of the solutions we also investigate the free energy of the system. According to the values of Hamiltonian parameters, the system undergoes first- and second-order phase transitions. Phase diagrams are calculated and discussed in detail. We find that the system exhibits a tricritical point, reentrant and five different type (Q, P, R, S and W) of compensation behaviors that strongly depend on interaction parameters. The results are in good agreement with some experimental and theoretical results. - Highlights: • Thermal and magnetic properties of ternary Ising nanoparticles are studied. • Phase diagrams within the EFT with correlations are calculated and discussed. • The effects of the exchange interactions and crystal field have been studied. • Reentrant phenomena and compensation behaviors have been found.

  15. Facile synthesis of core–shell structured PANI-Co_3O_4 nanocomposites with superior electrochemical performance in supercapacitors

    International Nuclear Information System (INIS)

    Hai, Zhenyin; Gao, Libo; Zhang, Qiang; Xu, Hongyan; Cui, Danfeng; Zhang, Zengxing; Tsoukalas, Dimitris; Tang, Jun; Yan, Shubin; Xue, Chenyang

    2016-01-01

    Graphical abstract: - Highlights: • PANI-Co_3O_4 is synthesized by carbon-assisted and in situ polymerization methods. • PANI coating improves the properties of Co_3O_4 affecting electrochemical performance. • The nanocomposites exhibit a high specific capacitance of 1184 F g"−"1 at 1.25 A g"−"1. - Abstract: Core–shell structured PANI-Co_3O_4 nanocomposites for supercapacitor applications were synthesized by combination of carbon-assisted method and in situ polymerization method. The crystalline structure, optical band gap, morphology, and hydrophilic property, as the major factors affecting the performances of supercapacitors, were investigated by X-ray diffraction (XRD), UV–vis spectrophotometry (UV–vis), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and water contact angle (WCA). The core–shell structured PANI-Co_3O_4 nanocomposites are characterized by amorphous PANI, small bandgaps, large surface area and favorable hydrophilicity, which indicates the superior electrochemical performances of the nanocomposites as electrode material for supercapacitors. Cyclic voltammetry (CV), galvanostatic charge/discharge and electrochemical impedance spectroscopy (EIS) measurements were conducted in 6 M KOH aqueous solution to evaluate the electrochemical performances. The results shows that core–shell structured PANI-Co_3O_4 nanocomposites exhibit a high specific capacitance of 1184 F g"−"1 at 1.25 A g"−"1, excellent cycling stability of a capacitance retention of 84.9% after 1000 galvanostatic charge/discharge cycles, good electrical conductivity and ion diffusion behavior.

  16. Understanding Lithium Solvation and Diffusion through Topological Analysis of First-Principles Molecular Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Bhatia, Harsh [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Gyulassy, Attila [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Ong, Mitchell [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lordi, Vincenzo [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Draeger, Erik [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pask, John [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pascucci, Valerio [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Bremer, Peer -Timo [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-09-27

    The performance of lithium-ion batteries is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can greatly impact, both, the solvation and diffusivity of Li ions. In this work, we present our application of the topological techniques to extract and predict such behavior in the data generated by the first-principles molecular dynamics simulation of Li ions in an important organic solvent -ethylene carbonate. More specifically, we use the scalar topology of the electron charge density field to analyze the evolution of the solvation structures. This allows us to derive a parameter-free bond definition for lithium-oxygen bonds, to provide a quantitative measure for bond strength, and to understand the regions of influence of each atom in the simulation. This has provided new insights into how and under what conditions certain bonds may form and break. As a result, we can identify and, more importantly, predict, unstable configurations in solvation structures. This can be very useful in understanding when small changes to the atoms' movements can cause significantly different bond structures to evolve. Ultimately, this promises to allow scientists to explore lithium ion solvation and diffusion more systematically, with the aim of new insights and potentially accelerating the calculations themselves.

  17. Population Structure and Growth of the Threatened Pen Shell, Pinna rudis (Linnaeus, 1758 in a Western Mediterranean Marine Protected Area

    Directory of Open Access Journals (Sweden)

    E. NEBOT COLOMER

    2016-11-01

    Full Text Available Coastal ecosystems are being extensively degraded by human activities. Benthic, slow-growing and long-lived species are highly vulnerable to these impacts. Marine protected areas might avoid biodiversity losses through habitat protection. The pen shell Pinna rudis is a protected species, but scarce data are available on its ecology and biology. The present study is a comprehensive ecological study encompassing several unknown aspects of the growth and inner record in relation to habitat types, density and size distribution. A total of 418 strip transects were conducted by scuba diving in the Marine Protected Area of Cabrera National Park (39.14° N, 2.96° E, during the summers of 2011, 2012 and 2013. Sampling was conducted across different habitats and depths exploring 152,146.35 m2 in total. Densities varied spatially within the park (from 0 to 6.89 ind./100 m2 corresponding to a wide range of sizes and ages. Most pen shells were patchily distributed and mainly concentrated in caves. Two hotspots with high densities represent the highest densities ever recorded worldwide, showing a possible link to high larval accumulation and settlement. The population size structure showed a unimodal distribution with shell width ranging from 6.2 to 25.0 cm, with an average shell width of 16.0 ± 3.4 cm. The absolute growth was asymptotic, with a maximum age and length of 28-31 years and 45 cm, respectively. This study on the biology and ecology of a well-established population of Pinna rudis in the Western Mediterranean could set a baseline for the conservation of this species in other areas.

  18. Spectral element modelling of wave propagation in isotropic and anisotropic shell-structures including different types of damage

    International Nuclear Information System (INIS)

    Schulte, R T; Fritzen, C-P; Moll, J

    2010-01-01

    During the last decades, guided waves have shown great potential for Structural Health Monitoring (SHM) applications. These waves can be excited and sensed by piezoelectric elements that can be permanently attached onto a structure offering online monitoring capability. However, the setup of wave based SHM systems for complex structures may be very difficult and time consuming. For that reason there is a growing demand for efficient simulation tools providing the opportunity to design wave based SHM systems in a virtual environment. As usually high frequency waves are used, the associated short wavelength leads to the necessity of a very dense mesh, which makes conventional finite elements not well suited for this purpose. Therefore in this contribution a flat shell spectral element approach is presented. By including electromechanical coupling a SHM system can be simulated entirely from actuator voltage to sensor voltage. Besides a comparison to measured data for anisotropic materials including delamination, a numerical example of a more complex, stiffened shell structure with debonding is presented.

  19. Formation of an Anti-Core–Shell Structure in Layered Oxide Cathodes for Li-Ion Batteries

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Hanlei [Materials; amp, Department; NorthEast; Omenya, Fredrick [NorthEast; Whittingham, M. Stanley [NorthEast; Wang, Chongmin [Environmental; Zhou, Guangwen [Materials; amp, Department; NorthEast

    2017-10-20

    The layered → rock-salt phase transformation in the layered dioxide cathodes for Li-ion batteries is believed to result in a “core-shell” structure of the primary particles, in which the core region maintains as the layered phase while the surface region undergoes the phase transformation to the rock-salt phase. Using transmission electron microscopy, here we demonstrate the formation of an “anti-core-shell” structure in cycled primary particles with a formula of LiNi0.80Co0.15Al0.05O2, in which the surface and subsurface regions remain as the layered structure while the rock-salt phase forms as domains in the bulk with a thin layer of the spinel phase between the rock-salt core and the skin of the layered phase. Formation of this anti-core-shell structure is attributed to the oxygen loss at the surface that drives the migration of oxygen from the bulk to the surface, thereby resulting in localized areas of significantly reduced oxygen levels in the bulk of the particle, which subsequently undergoes the phase transformation to the rock-salt domains. The formation of the anti-core-shell rock-salt domains is responsible for the reduced capacity, discharge voltage and ionic conductivity in cycled cathode.

  20. An ultrasonic methodology for in-service inspection of shell weld of core support structure in a sodium cooled fast reactor

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Anish, E-mail: anish@igcar.gov.in; Rajkumar, K.V.; Sharma, Govind K.; Dhayalan, R.; Jayakumar, T.

    2015-02-15

    Highlights: • We demonstrate a novel ultrasonic methodology for in-service inspection of shell weld of core support structure in a sodium cooled fast breeder reactor. • The methodology comprises of the inspection of shell weld immersed in sodium from the outside surface of the main vessel using ultrasonic guided wave. • The formation and propagation of guided wave modes are validated by finite element simulation of the inspection methodology. • A defect down to 20% of 30 mm thick wall (∼6 mm) in the shell weld can be detected reliably using the developed methodology. - Abstract: The paper presents a novel ultrasonic methodology developed for in-service inspection (ISI) of shell weld of core support structure of main vessel of 500 MWe prototype fast breeder reactor (PFBR). The methodology comprises of the inspection of shell weld immersed in sodium from the outsider surface of the main vessel using a normal beam longitudinal wave ultrasonic transducer. Because of the presence of curvature in the knuckle region of the main vessel, the normal beam longitudinal wave enters the support shell plate at an angle and forms the guided waves by mode conversion and multiple reflections from the boundaries of the shell plate. Hence, this methodology can be used to detect defects in the shell weld of the core support structure. The successful demonstration of the methodology on a mock-up sector made of stainless steel indicated that an artificial defect down to 20% of 30 mm thick wall (∼6 mm) in the shell weld can be detected reliably.

  1. Intrinsic Ge nanowire nonvolatile memory based on a simple core–shell structure

    International Nuclear Information System (INIS)

    Chen, Wen-Hua; Liu, Chang-Hai; Li, Qin-Liang; Sun, Qi-Jun; Liu, Jie; Gao, Xu; Sun, Xuhui; Wang, Sui-Dong

    2014-01-01

    Intrinsic Ge nanowires (NWs) with a Ge core covered by a thick Ge oxide shell are utilized to achieve nanoscale field-effect transistor nonvolatile memories, which show a large memory window and a high ON/OFF ratio with good retention. The retainable surface charge trapping is considered to be responsible for the memory effect, and the Ge oxide shell plays a key role as the insulating tunneling dielectric which must be thick enough to prevent stored surface charges from leaking out. Annealing the device in air is demonstrated to be a simple and effective way to attain thick Ge oxide on the Ge NW surface, and the Ge-NW-based memory corresponding to thick Ge oxide exhibits a much better retention capability compared with the case of thin Ge oxide. (paper)

  2. Shell structure and level migrations in zinc studied using collinear laser spectroscopy

    CERN Multimedia

    Tungate, G; De rydt, M A E; Flanagan, K; Rajabali, M M; Hammen, M; Blaum, K; Froemmgen, N E; Kowalska, M; Campbell, P; Neugart, R; Kreim, K D; Stroke, H H; Krieger, A R; Procter, T J

    We propose to perform collinear laser spectroscopy of zinc isotopes to measure the nuclear spin, magnetic dipole moment, electric quadrupole moment and mean-square charge radius. The yield database indicates that measurements of the isotopes $^{60-81}$Zn will be feasible. These measurements will cross the N = 50 shell closure and provide nuclear moments in a region where an inversion of ground-state spin has been identified in neighbouring chains.

  3. Structures of $p$-shell double-$\\Lambda$ hypernuclei studied with microscopic cluster models

    OpenAIRE

    Kanada-En'yo, Yoshiko

    2018-01-01

    $0s$-orbit $\\Lambda$ states in $p$-shell double-$\\Lambda$ hypernuclei ($^{\\ \\,A}_{\\Lambda\\Lambda}Z$), $^{\\ \\,8}_{\\Lambda\\Lambda}\\textrm{Li}$, $^{\\ \\,9}_{\\Lambda\\Lambda}\\textrm{Li}$, $^{10,11,12}_{\\ \\ \\ \\ \\ \\Lambda\\Lambda}\\textrm{Be}$, $^{12,13}_{\\ \\ \\Lambda\\Lambda}\\textrm{B}$, and $^{\\,14}_{\\Lambda\\Lambda}\\textrm{C}$ are investigated. Microscopic cluster models are applied to core nuclear part and a potential model is adopted for $\\Lambda$ particles. The $\\Lambda$-core potential is a folding ...

  4. A comparison study on the performance of lower order solid finite element for elastic analysis of plate and shell structures

    International Nuclear Information System (INIS)

    Lee, Young Jung; Lee, Sang Jin; Choun, Young Sun; Seo, Jeong Moon

    2003-05-01

    The objective of this research is to assess the performance of lower order solid finite elements which will be ultimately applied into the safety analysis of nuclear containment building. For the safety analysis of large structures such as nuclear containment building, efficient lower order finite element is necessarily required to calculate the structural response of containment building with low computational cost. In this study, the state of the art formulations of lower order solid finite element are throughly reviewed and the best possible solid finite element is adopted into the development of nuclear containment analysis system. Three 8-node solid finite elements based on standard strain-displacement relationship, B-bar method and EAS method are implemented as computer modules and completely tested with various plate and shell structures. The present results can be directly applied into the analysis code development for general reinforced concrete structures

  5. Structure and expression of an unusually acidic matrix protein of pearl oyster shells

    International Nuclear Information System (INIS)

    Tsukamoto, Daiki; Sarashina, Isao; Endo, Kazuyoshi

    2004-01-01

    We report identification and characterization of the unusually acidic molluscan shell matrix protein Aspein, which may have important roles in calcium carbonate biomineralization. The Aspein gene (aspein) encodes a sequence of 413 amino acids, including a high proportion of Asp (60.4%), Gly (16.0%), and Ser (13.2%), and the predicted isoelectric point is 1.45; this is the most acidic of all the molluscan shell matrix proteins sequenced so far, or probably even of all known proteins on earth. The main body of Aspein is occupied by (Asp) 2-10 sequences punctuated with Ser-Gly dipeptides. RT-PCR demonstrated that the transcript of aspein is expressed at the outer edge of the mantle, corresponding to the calcitic prismatic layer, but not at the inner part of the mantle, corresponding to the aragonitic nacreous layer. Our findings and previous in vitro experiments taken together suggest that Aspein is responsible for directed formation of calcite in the shell of the pearl oyster Pinctada fucata

  6. The Quasi-Electron Shell Structure of the Fractional Quantum Hall Effect

    Science.gov (United States)

    Haxton, Wick; Haxton, Daniel

    2015-04-01

    The fractional quantum Hall effect (FQHE) formulated on a sphere resembles the nuclear shell model, with the desired translationally invariant states having total angular momentum zero. This property was exploited by Ginocchio and Haxton (GH) to derive a new set of scalar operators and a first-Landau-level representation of the full set of hierarchy states (fillings 1/3, 2/5, 3/7, etc.), with overlaps identical to those of Jain, who used unphysical higher Landau levels excitations followed by numerical projection. We demonstrate that the GH operators produce an appealing description of the FQHE as shells filled by non-interacting quasi-electrons, or composite fermions. These are explicitly constructed, and their planar forms are also found. The evolution of the shells and their quasi-electrons is quite unusual. The connections with electron correlations and Laughlin's variational arguments are described. We discuss how ``new states'' found experimentally at fillings such as 4/11 and 5/13 fit into this scheme. Work support in part by the US DOE Offices of Nuclear Physics and Basic Energy Sciences.

  7. Synthesis, structural characterization and dielectric properties of Nb doped BaTiO3/SiO2 core–shell heterostructure

    International Nuclear Information System (INIS)

    Cernea, M.; Vasile, B.S.; Boni, A.; Iuga, A.

    2014-01-01

    Highlights: • Optimal parameters for preparation by sol–gel of core–shell (BT-Nb 0.005 )/SiO 2 are presented in this paper. • Single crystalline BT-Nb 0.005 /SiO 2 core–shell composite with ∼34 nm shell thick was prepared. • The core–shell ceramic exhibits good dielectric properties and ferroelectric characteristics. -- Abstract: Perovskite complex ceramic oxides, BaTiO 3 doped with 0.5 mol%Nb 2 O 5 and then nanocoated with SiO 2 (abbreviated as BT-Nb 0.005 /SiO 2 ) was successful prepared using conventional sol–gel processing. Phase composition, particle morphology, structure, and electric properties of BT-Nb 0.005 core and BT-Nb 0.005 /SiO 2 core–shell were examined and compared, using X-ray diffraction, transmission electron microscopy and, dielectric and ferroelectric measurements. Core–shell composite with well-defined perovskite tetragonal phase of BaTiO 3 was achieved. Furthermore, single crystalline BT-Nb 0.005 /SiO 2 core–nanoshell heterostructure with ∼34 nm shell thick was prepared, which is a novelty in ferroelectrics field. The ferroelectric quality of BT-Nb 0.005 has suffered an alteration when the (BT-Nb 0.005 )/SiO 2 core–shell heterostructure was realized. One-dimensional BT-Nb 0.005 /SiO 2 core–shell heterostructure exhibits an improvement of dielectric losses and a decrease of dielectric constant, compared to uncoated BT-Nb 0.005 . The (BT-Nb 0.005 )/SiO 2 core–shell material could be interesting for application in the composite capacitors

  8. Electrical Conductivity of Ni-YSZ Anode for SOFCs According to the Ni Powder Size Variations in Core-shell Structure

    International Nuclear Information System (INIS)

    Kang, Young Jin; Jung, Sung-Hun; An, Yong-Tae; Choi, Byung-Hyun; Ji, Mi-Jung

    2015-01-01

    Ni-YSZ (Y_2O_3-stabilized ZrO_2) core-shell structures were prepared by a high-speed mixing method, starting from Ni particles of three different average sizes of 0.2, 0.4, and 1.8 μm. The Ni-YSZ core-shell structures prepared using Ni particles of size 0.2, 0.4, and 1.8 μm exhibited dense core, porous core, and random-morphology core, respectively. Subsequently, nano structured cermet anodes were fabricated using the prepared Ni-YSZ core-shell powders. During the formation of cermet, the heat treatment of Ni-YSZ core-shell powder results in the eruption of Ni core out of the YSZ shell layers, thereby facilitating the formation of nano structured Ni-YSZ cermet. Systematic studies indicated that the morphology and electrical conductivity of the prepared Ni-YSZ core-shell powders and the cermet anode varied, depending on the initial particle size of the Ni particles. Of the different samples prepared in this study, the Ni-YSZ cermet prepared using Ni particles of size 0.4 μm showed the highest electrical conductivity at 750 ℃.

  9. Electrical Conductivity of Ni-YSZ Anode for SOFCs According to the Ni Powder Size Variations in Core-shell Structure

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Young Jin; Jung, Sung-Hun; An, Yong-Tae; Choi, Byung-Hyun; Ji, Mi-Jung [Korea Institute of Ceramic Engineering and Technology (KICET), Seoul (Korea, Republic of)

    2015-04-15

    Ni-YSZ (Y{sub 2}O{sub 3}-stabilized ZrO{sub 2}) core-shell structures were prepared by a high-speed mixing method, starting from Ni particles of three different average sizes of 0.2, 0.4, and 1.8 μm. The Ni-YSZ core-shell structures prepared using Ni particles of size 0.2, 0.4, and 1.8 μm exhibited dense core, porous core, and random-morphology core, respectively. Subsequently, nano structured cermet anodes were fabricated using the prepared Ni-YSZ core-shell powders. During the formation of cermet, the heat treatment of Ni-YSZ core-shell powder results in the eruption of Ni core out of the YSZ shell layers, thereby facilitating the formation of nano structured Ni-YSZ cermet. Systematic studies indicated that the morphology and electrical conductivity of the prepared Ni-YSZ core-shell powders and the cermet anode varied, depending on the initial particle size of the Ni particles. Of the different samples prepared in this study, the Ni-YSZ cermet prepared using Ni particles of size 0.4 μm showed the highest electrical conductivity at 750 ℃.

  10. HANFORD DOUBLE-SHELL TANK THERMAL and SEISMIC PROJECT-ANSYS BENCHMARK ANALYSIS OF SEISMICALLY INDUCED FLUID-STRUCTURE INTERACTION IN A HANFORD DOUBLE-SHELL PRIMARY TANK

    International Nuclear Information System (INIS)

    MACKEY, T.C.

    2006-01-01

    M and D Professional Services, Inc. (M and D) is under subcontract to Pacific Northwest National Laboratories (PNNL) to perform seismic analysis of the Hanford Site Double-Shell Tanks (DSTs) in support of a project entitled ''Double-Shell Tank (DSV Integrity Project-DST Thermal and Seismic Analyses)''. The overall scope of the project is to complete an up-to-date comprehensive analysis of record of the DST System at Hanford in support of Tri-Party Agreement Milestone M-48-14. The work described herein was performed in support of the seismic analysis of the DSTs. The thermal and operating loads analysis of the DSTs is documented in Rinker et al. (2004). The overall seismic analysis of the DSTs is being performed with the general-purpose finite element code ANSYS. The overall model used for the seismic analysis of the DSTs includes the DST structure, the contained waste, and the surrounding soil. The seismic analysis of the DSTs must address the fluid-structure interaction behavior and sloshing response of the primary tank and contained liquid. ANSYS has demonstrated capabilities for structural analysis, but the capabilities and limitations of ANSYS to perform fluid-structure interaction are less well understood. The purpose of this study is to demonstrate the capabilities and investigate the limitations of ANSYS for performing a fluid-structure interaction analysis of the primary tank and contained waste. To this end, the ANSYS solutions are benchmarked against theoretical solutions appearing in BNL 1995, when such theoretical solutions exist. When theoretical solutions were not available, comparisons were made to theoretical solutions of similar problems and to the results from Dytran simulations. The capabilities and limitations of the finite element code Dytran for performing a fluid-structure interaction analysis of the primary tank and contained waste were explored in a parallel investigation (Abatt 2006). In conjunction with the results of the global ANSYS

  11. Synthesis of porous MnCo2O4microspheres with yolk–shell structure induced by concentration gradient and the effect on their performance in electrochemical energy storage

    DEFF Research Database (Denmark)

    Huang, Guoyong; Yang, Yue; Sun, Hongyu

    2016-01-01

    In this study, novel spherical yolk–shell MnCo2O4 powders with concentration gradient have been synthesized. The porous microspheres with yolk–shell structure (2.00–3.00 μm in average diameter, ∼200 nm in thickness of shell) are built up by irregular nanoparticles attached to each other. It is sh...

  12. Unravelling the spin-state of solvated [Fe(bpp)2]2+ spin-crossover complexes: structure-function relationship.

    Science.gov (United States)

    Giménez-López, Maria Del Carmen; Clemente-León, Miguel; Giménez-Saiz, Carlos

    2018-05-23

    This paper reports firstly the syntheses, crystal structures, and thermal and magnetic properties of spin crossover salts of formulae [Fe(bpp)2]3[Cr(CN)6]2·13H2O (1) and [Fe(bpp)2][N(CN)2]2·H2O (2) (bpp = 2,6-bis(pyrazol-3-yl)pyridine) exhibiting hydrogen-bonded networks of low-spin [Fe(bpp)2]2+ complexes and [Cr(CN)6]3- or [N(CN)2]- anions, with solvent molecules located in the voids. Desolvation of 1 is accompanied by a complete low-spin (LS) to a high-spin (HS) transformation that becomes reversible after rehydration by exposing the sample to the humidity of air. The influence of the lattice water on the magnetic properties of spin-crossover [Fe(bpp)2]X2 complex salts has been documented. In most cases, it stabilises the LS state over the HS one. In other cases, it is rather the contrary. The second part of this paper is devoted to unravelling the reasons why the lattice solvent stabilises one form over the other through magneto-structural correlations of [Fe(bpp)2]2+ salts bearing anions with different charge/size ratios (Xn-). The [Fe(bpp)2]2+ stacking explaining these two different behaviours is correlated here with the composition of the second coordination sphere of the Fe centers and the ability of these anions to form hydrogen bonds and/or π-π stacking interactions between them or the bpp ligand.

  13. The influence of the shell closure on the microscopic structure of even-even Hg isotopes

    International Nuclear Information System (INIS)

    Burghardt, A.J.C.

    1989-01-01

    Muonic X-ray data were obtained for 198 200 202 204 Hg at high-intensity muon-beam facility of SIN and an electron-scattering study was performed on 204 Hg with the 500 MeV, high-resolution electron-scattering facility of NIKHEF-K in a q-range from 0.4 to 2.9 fm -1 . The combined analysis of the elastic electron-scattering and muonic X-ray data has yielded the ground-state charge distribution of 204 Hg. Hartree-Fock calculations with four different interactions, with and without the inclusion of pairing correlations, are compared to this experimental result. The charge-density difference between 206 Pb (determined elsewhere) and 204 Hg is then used ot investigate the filling of the last proton orbit before the Z=82 shell closure, the 3s 1/2 orbit. The interpretation of this difference, also in terms of Hartree-Fock calculations, is discussed in conjunction with the earlier study of Frois et al. concerning 206 Pb and 205 Tl. Many excited states have been observed in the spectra of 204 Hg. The experimental excitation energies and the spins and parities assigned to a number of states are presented. From the cross-section data for these states transition charge distributions have been extracted. Shell-model predictions are compared with the observed level scheme and the shell-model calculation performed by Poppelier is used to interpret transition charge distributions of six states. 101 refs.; 32 figs.; 41 figs

  14. Crystal structure of an unknown tetrahydrofuran solvate of tetrakis(μ3-cyanato-κ3N:N:Ntetrakis[(triphenylphosphane-κPsilver(I

    Directory of Open Access Journals (Sweden)

    Peter Frenzel

    2015-10-01

    Full Text Available In the title compound, [{[(C6H53P]Ag}4{NCO}4], a distorted Ag4N4-heterocubane core is set up by four AgI ions being coordinated by the N atoms of the cyanato anions in a μ3-bridging mode. In addition, a triphenylphosphine ligand is datively bonded to each of the AgI ions. Intramolecular Ag...Ag distances as short as 3.133 (9 Å suggest the presence of argentophilic (d10...d10 interactions. Five moderate-to-weak C—H...O hydrogen-bonding interactions are observed in the crystal structure, spanning a three-dimensional network. A region of electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015. Acta Cryst. C71, 9–18] following unsuccessful attempts to model it as being part of disordered tetrahydrofuran solvent molecules. The given chemical formula and other crystal data do not take into account these solvent molecules.

  15. X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.

    Science.gov (United States)

    Xie, Wangshen; Orozco, Modesto; Truhlar, Donald G; Gao, Jiali

    2009-02-17

    A recently proposed electronic structure-based force field called the explicit polarization (X-Pol) potential is used to study many-body electronic polarization effects in a protein, in particular by carrying out a molecular dynamics (MD) simulation of bovine pancreatic trypsin inhibitor (BPTI) in water with periodic boundary conditions. The primary unit cell is cubic with dimensions ~54 × 54 × 54 Å(3), and the total number of atoms in this cell is 14281. An approximate electronic wave function, consisting of 29026 basis functions for the entire system, is variationally optimized to give the minimum Born-Oppenheimer energy at every MD step; this allows the efficient evaluation of the required analytic forces for the dynamics. Intramolecular and intermolecular polarization and intramolecular charge transfer effects are examined and are found to be significant; for example, 17 out of 58 backbone carbonyls differ from neutrality on average by more than 0.1 electron, and the average charge on the six alanines varies from -0.05 to +0.09. The instantaneous excess charges vary even more widely; the backbone carbonyls have standard deviations in their fluctuating net charges from 0.03 to 0.05, and more than half of the residues have excess charges whose standard deviation exceeds 0.05. We conclude that the new-generation X-Pol force field permits the inclusion of time-dependent quantum mechanical polarization and charge transfer effects in much larger systems than was previously possible.

  16. Crystal structure of an unknown solvate of (piperazine-κN{5,10,15,20-tetrakis[4-(benzoyloxyphenyl]porphyrinato-κ4N}zinc

    Directory of Open Access Journals (Sweden)

    Soumaya Nasri

    2016-07-01

    Full Text Available The title compound, [Zn(C72H44N4O8(C4H10N2] or [Zn(TPBP(pipz] (where TPBP and pipz are 5,10,15,20-tetrakis[4-(benzoyloxyphenyl]porphyrinato and piperazine ligands respectively, features a distorted square-pyramidal coordination geometry about the central ZnII atom. This central atom is chelated by the four N atoms of the porphyrinate anion and further coordinated by a nitrogen atom of the piperazine axial ligand, which adopts a chair confirmation. The average Zn—N(pyrrole bond length is 2.078 (7 Å and the Zn— N(pipz bond length is 2.1274 (19 Å. The zinc cation is displaced by 0.4365 (4 Å from the N4C20 mean plane of the porphyrinate anion toward the piperazine axial ligand. This porphyrinate macrocycle exhibits major saddle and moderate ruffling deformations. In the crystal, the supramolecular structure is made by parallel pairs of layers along (100, with an interlayer distance of 4.100 Å while the distance between two pairs of layers is 4.047 Å. A region of electron density was treated with the SQUEEZE [Spek (2015. Acta Cryst. C71, 9–18] procedure in PLATON following unsuccessful attempts to model it as being part of disordered n-hexane solvent and water molecules. The given chemical formula and other crystal data do not take into account these solvent molecules.

  17. Growth control, structure, chemical state, and photoresponse of CuO-CdS core-shell heterostructure nanowires.

    Science.gov (United States)

    El Mel, A A; Buffière, M; Bouts, N; Gautron, E; Tessier, P Y; Henzler, K; Guttmann, P; Konstantinidis, S; Bittencourt, C; Snyders, R

    2013-07-05

    The growth of single-crystal CuO nanowires by thermal annealing of copper thin films in air is studied. We show that the density, length, and diameter of the nanowires can be controlled by tuning the morphology and structure of the copper thin films deposited by DC magnetron sputtering. After identifying the optimal conditions for the growth of CuO nanowires, chemical bath deposition is employed to coat the CuO nanowires with CdS in order to form p-n nanojunction arrays. As revealed by high-resolution TEM analysis, the thickness of the polycrystalline CdS shell increases when decreasing the diameter of the CuO core for a given time of CdS deposition. Near-edge x-ray absorption fine-structure spectroscopy combined with transmission x-ray microscopy allows the chemical analysis of isolated nanowires. The absence of modification in the spectra at the Cu L and O K edges after the deposition of CdS on the CuO nanowires indicates that neither Cd nor S diffuse into the CuO phase. We further demonstrate that the core-shell nanowires exhibit the I-V characteristic of a resistor instead of a diode. The electrical behavior of the device was found to be photosensitive, since increasing the incident light intensity induces an increase in the collected electrical current.

  18. Synthesis, characterization and nitrite ion sensing performance of reclaimable composite samples through a core-shell structure

    Science.gov (United States)

    Cui, Xiao; Yuqing, Zhao; Cui, Jiantao; Zheng, Qian; Bo, Wang

    2018-02-01

    The following paper reported and discussed a nitrite ion optical sensing platform based on a core-shell structure, using superamagnetic nanoparticles as the core, a silica molecular sieve MCM-41 as the shell and two rhodamine derivatives as probe, respectively. This superamagnetic core made this sensing platform reclaimable after finishing nitrite ion sensing procedure. This sensing platform was carefully characterized by means of electron microscopy images, porous structure analysis, magnetic response, IR spectra and thermal stability analysis. Detailed analysis suggested that the emission of these composite samples was quenchable by nitrite ion, showing emission turn off effect. A static sensing mechanism based on an additive reaction between chemosensors and nitrite ion was proposed. These composite samples followed Demas quenching equation against different nitrite ion concentrations. Limit of detection value was obtained as low as 0.4 μM. It was found that, after being quenched by nitrite ion, these composite samples could be reclaimed and recovered by sulphamic acid, confirming their recyclability.

  19. Analysis of biomolecular solvation sites by 3D-RISM theory.

    Science.gov (United States)

    Sindhikara, Daniel J; Hirata, Fumio

    2013-06-06

    We derive, implement, and apply equilibrium solvation site analysis for biomolecules. Our method utilizes 3D-RISM calculations to quickly obtain equilibrium solvent distributions without either necessity of simulation or limits of solvent sampling. Our analysis of these distributions extracts highest likelihood poses of solvent as well as localized entropies, enthalpies, and solvation free energies. We demonstrate our method on a structure of HIV-1 protease where excellent structural and thermodynamic data are available for comparison. Our results, obtained within minutes, show systematic agreement with available experimental data. Further, our results are in good agreement with established simulation-based solvent analysis methods. This method can be used not only for visual analysis of active site solvation but also for virtual screening methods and experimental refinement.

  20. The effect of oxide shell thickness on the structural, electronic, and optical properties of Si-SiO{sub 2} core-shell nano-crystals: A (time dependent)density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Nazemi, Sanaz, E-mail: s.nazemi@ut.ac.ir, E-mail: pourfath@ut.ac.ir; Soleimani, Ebrahim Asl [School of Electrical and Computer Engineering, University of Tehran, Tehran 14395-515 (Iran, Islamic Republic of); Pourfath, Mahdi, E-mail: s.nazemi@ut.ac.ir, E-mail: pourfath@ut.ac.ir [School of Electrical and Computer Engineering, University of Tehran, Tehran 14395-515 (Iran, Islamic Republic of); Institute for Microelectronics, Technische Universität Wien, Wien A-1040 (Austria); Kosina, Hans [Institute for Microelectronics, Technische Universität Wien, Wien A-1040 (Austria)

    2016-04-14

    Due to their tunable properties, silicon nano-crystals (NC) are currently being investigated. Quantum confinement can generally be employed for size-dependent band-gap tuning at dimensions smaller than the Bohr radius (∼5 nm for silicon). At the nano-meter scale, however, increased surface-to-volume ratio makes the surface effects dominant. Specifically, in Si-SiO{sub 2} core-shell semiconductor NCs the interfacial transition layer causes peculiar electronic and optical properties, because of the co-existence of intermediate oxidation states of silicon (Si{sup n+}, n = 0–4). Due to the presence of the many factors involved, a comprehensive understanding of the optical properties of these NCs has not yet been achieved. In this work, Si-SiO{sub 2} NCs with a diameter of 1.1 nm and covered by amorphous oxide shells with thicknesses between 2.5 and 4.75 Å are comprehensively studied, employing density functional theory calculations. It is shown that with increased oxide shell thickness, the low-energy part of the optical transition spectrum of the NC is red shifted and attenuated. Moreover, the absorption coefficient is increased in the high-energy part of the spectrum which corresponds to SiO{sub 2} transitions. Structural examinations indicate a larger compressive stress on the central silicon cluster with a thicker oxide shell. Examination of the local density of states reveals the migration of frontier molecular orbitals from the oxide shell into the silicon core with the increase of silica shell thickness. The optical and electrical properties are explained through the analysis of the density of states and the spatial distribution of silicon sub-oxide species.