7,643 research outputs found

    The nucleus as a fluid of skyrmions: Energy levels and nucleon properties in the medium

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    A model of a fluid of skyrmions coupled to a scalar and to the \o meson mean fields is developed. The central and spin-orbit potentials of a skyrmion generated by the fields predict correct energy levels in selected closed shell nuclei. The effect of the meson fields on the properties of skyrmions in nuclei is investigated.Comment: Latex format, 6 figures, Journal of Physics G, to be publishe

    Structure of ribulose-1,5-bisphosphate carboxylase-oxygenase: Form III crystals

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    Clearing algorithms and network centrality

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    I show that the solution of a standard clearing model commonly used in contagion analyses for financial systems can be expressed as a specific form of a generalized Katz centrality measure under conditions that correspond to a system-wide shock. This result provides a formal explanation for earlier empirical results which showed that Katz-type centrality measures are closely related to contagiousness. It also allows assessing the assumptions that one is making when using such centrality measures as systemic risk indicators. I conclude that these assumptions should be considered too strong and that, from a theoretical perspective, clearing models should be given preference over centrality measures in systemic risk analyses

    Hydrogen bonding and coordination in normal and supercritical water from X-ray inelastic scattering

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    A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays. First, we show that a measure of the number of electrons nen_e involved in hydrogen bonding at varying thermodynamic conditions can be directly obtained from Compton profile differences. Then, we use first-principles simulations to provide a connection between nen_e and the number of hydrogen bonds nHBn_{HB}. Our study shows that over the broad range studied the relationship between nen_e and nHBn_{HB} is linear, allowing for a direct experimental measure of bonding and coordination in water. In particular, the transition to supercritical state is characterized by a sharp increase in the number of water monomers, but also displays a significant number of residual dimers and trimers.Comment: 14 pages, 5 figures, 1 tabl

    Thermodynamics of two lattice ice models in three dimensions

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    In a recent paper we introduced two Potts-like models in three dimensions, which share the following properties: (A) One of the ice rules is always fulfilled (in particular also at infinite temperature). (B) Both ice rules hold for groundstate configurations. This allowed for an efficient calculation of the residual entropy of ice I (ordinary ice) by means of multicanonical simulations. Here we present the thermodynamics of these models. Despite their similarities with Potts models, no sign of a disorder-order phase transition is found.Comment: 5 pages, 7 figure

    A tight binding model for water

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    We demonstrate for the first time a tight binding model for water incorporating polarizable anions. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make predictions of the structure and properties of hexamer clusters, ice-XI and liquid water. A particular feature, missing in current tight binding and semiempirical hamiltonians, is that we reproduce the almost two-fold increase in molecular dipole moment as clusters are built up towards the limit of bulk liquid. We concentrate on properties of liquid water which are very well rendered in comparison with experiment and published density functional calculations. Finally we comment on the question of the contrasting densities of water and ice which is central to an understanding of the subtleties of the hydrogen bond

    Site-site memory equation approach in study of density/pressure dependence of translational diffusion coefficient and rotational relaxation time of polar molecular solutions: acetonitrile in water, methanol in water, and methanol in acetonitrile

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    We present results of theoretical study and numerical calculation of the dynamics of molecular liquids based on combination of the memory equation formalism and the reference interaction site model - RISM. Memory equations for the site-site intermediate scattering functions are studied in the mode-coupling approximation for the first order memory kernels, while equilibrium properties such as site-site static structure factors are deduced from RISM. The results include the temperature-density(pressure) dependence of translational diffusion coefficients D and orientational relaxation times t for acetonitrile in water, methanol in water and methanol in acetonitrile, all in the limit of infinite dilution. Calculations are performed over the range of temperatures and densities employing the SPC/E model for water and optimized site-site potentials for acetonitrile and methanol. The theory is able to reproduce qualitatively all main features of temperature and density dependences of D and t observed in real and computer experiments. In particular, anomalous behavior, i.e. the increase in mobility with density, is observed for D and t of methanol in water, while acetonitrile in water and methanol in acetonitrile do not show deviations from the ordinary behavior. The variety exhibited by the different solute-solvent systems in the density dependence of the mobility is interpreted in terms of the two competing origins of friction, which interplay with each other as density increases: the collisional and dielectric frictions which, respectively, increase and decrease with increasing density.Comment: 13 pages, 8 eps-figures, 3 tables, RevTeX4-forma

    Isomorphous replacement: effects of errors on the phase probability distribution

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    The wall shear rate distribution for flow in random sphere packings

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    The wall shear rate distribution P(gamma) is investigated for pressure-driven Stokes flow through random arrangements of spheres at packing fractions 0.1 <= phi <= 0.64. For dense packings, P(gamma) is monotonic and approximately exponential. As phi --> 0.1, P(gamma) picks up additional structure which corresponds to the flow around isolated spheres, for which an exact result can be obtained. A simple expression for the mean wall shear rate is presented, based on a force-balance argument.Comment: 4 pages, 3 figures, 1 table, RevTeX 4; significantly revised with significantly extended scop
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