Energy Technology Data Exchange (ETDEWEB)
Brics, Martins; Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)
2013-07-01
Time-dependent density functional theory (TDDFT) with known and practicable exchange-correlation potentials does not capture highly correlated electron dynamics such as single-photon double ionization, autoionization, or nonsequential ionization. Time-dependent reduced density matrix functional theory (TDRDMFT) may remedy these problems. The key ingredients in TDRDMFT are the natural orbitals (NOs), i.e., the eigenfunctions of the one-body reduced density matrix (1-RDM), and the occupation numbers (OCs), i.e., the respective eigenvalues. The two-body reduced density matrix (2-RDM) is then expanded in NOs, and equations of motion for the NOs can be derived. If the expansion coefficients of the 2-RDM were known exactly, the problem at hand would be solved. In practice, approximations have to be made. We study the prospects of TDRDMFT following a top-down approach. We solve the exact two-electron time-dependent Schroedinger equation for a model Helium atom in intense laser fields in order to study highly correlated phenomena such as the population of autoionizing states or single-photon double ionization. From the exact wave function we calculate the exact NOs, OCs, the exact expansion coefficients of the 2-RDM, and the exact potentials in the equations of motion. In that way we can identify how many NOs and which level of approximations are necessary to capture such phenomena.
Schwerdtfeger, Christine A; Mazziotti, David A
2011-11-03
Parametrization of the 2-electron reduced density matrix (2-RDM) rather than the many-electron wave function yields a new family of electronic-structure methods that are faster and more accurate than traditional coupled electron-pair methods including coupled cluster with single and double excitations. Deriving the parametrization from N-representability conditions generates a 2-RDM that captures significant correlation from triple and higher-order excitations at the cost of double excitations. We apply the parametric 2-RDM method to confirm recent experiments determining the relative thermodynamic populations of the cis-cis and cis-trans isomers of carbonic acid. In 2010 Bernard et al. showed by infrared spectroscopy that the populations of cis-cis and cis-trans isomers have a 10:1 ratio at 210 K. By use of the parametric 2-RDM method, we predict a 8:1 ratio at 210 K. Comparable ab initio methods overestimate the stability of the cis-cis isomer with 24:1 and 21:1 ratios. These 2-RDM-based methods promise to have significant applications throughout chemistry.
Mazziotti, David A
2016-10-07
A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.
Mazziotti, David A.
2016-10-01
A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T 2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T 2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.
Mazziotti, David A
2007-05-14
Two-electron reduced density matrices (2-RDMs) have recently been directly determined from the solution of the anti-Hermitian contracted Schrodinger equation (ACSE) to obtain 95%-100% of the ground-state correlation energy of atoms and molecules, which significantly improves upon the accuracy of the contracted Schrodinger equation (CSE) [D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006)]. Two subsets of the CSE, the ACSE and the contraction of the CSE onto the one-particle space, known as the 1,3-CSE, have two important properties: (i) dependence upon only the 3-RDM and (ii) inclusion of all second-order terms when the 3-RDM is reconstructed as only a first-order functional of the 2-RDM. The error in the 1,3-CSE has an important role as a stopping criterion in solving the ACSE for the 2-RDM. Using a computationally more efficient implementation of the ACSE, the author treats a variety of molecules, including H2O, NH3, HCN, and HO3-, in larger basis sets such as correlation-consistent polarized double- and triple-zeta. The ground-state energy of neon is also calculated in a polarized quadruple-zeta basis set with extrapolation to the complete basis-set limit, and the equilibrium bond length and harmonic frequency of N2 are computed with comparison to experimental values. The author observes that increasing the basis set enhances the ability of the ACSE to capture correlation effects in ground-state energies and properties. In the triple-zeta basis set, for example, the ACSE yields energies and properties that are closer in accuracy to coupled cluster with single, double, and triple excitations than to coupled cluster with single and double excitations. In all basis sets, the computed 2-RDMs very closely satisfy known N-representability conditions.
A Tale of Two Electrons: Correlation at High Density
Loos, Pierre-François
2010-01-01
We review our recent progress in the determination of the high-density correlation energy $\\Ec$ in two-electron systems. Several two-electron systems are considered, such as the well known helium-like ions (helium), and the Hooke's law atom (hookium). We also present results regarding two electrons on the surface of a sphere (spherium), and two electrons trapped in a spherical box (ballium). We also show that, in the large-dimension limit, the high-density correlation energy of two opposite-spin electrons interacting {\\em via} a Coulomb potential is given by $\\Ec \\sim -1/(8D^2)$ for any radial external potential $V(r)$, where $D$ is the dimensionality of the space. This result explains the similarity of $\\Ec$ in the previous two-electron systems for $D=3$.
Excitations and benchmark ensemble density functional theory for two electrons
Pribram-Jones, Aurora; Trail, John R; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A
2014-01-01
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.
Excitations and benchmark ensemble density functional theory for two electrons
Energy Technology Data Exchange (ETDEWEB)
Pribram-Jones, Aurora; Burke, Kieron [Department of Chemistry, University of California-Irvine, Irvine, California 92697 (United States); Yang, Zeng-hui; Ullrich, Carsten A. [Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211 (United States); Trail, John R.; Needs, Richard J. [Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE (United Kingdom)
2014-05-14
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.
Energy Technology Data Exchange (ETDEWEB)
Sand, Andrew M.; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)
2015-10-07
Determination of the two-electron reduced density matrix (2-RDM) from the solution of the anti-Hermitian contracted Schrödinger equation (ACSE) yields accurate energies and properties for both ground and excited states. Here, we develop a more efficient method to solving the ACSE that uses second-order information to select a more optimal step towards the solution. Calculations on the ground and excited states of water, hydrogen fluoride, and conjugated π systems show that the improved ACSE algorithm is 10-20 times faster than the previous ACSE algorithm. The ACSE can treat both single- and multi-reference electron correlation with the initial 2-RDM from a complete-active-space self-consistent-field (CASSCF) calculation. Using the improved algorithm, we explore the relationship between truncation of the active space in the CASSCF calculation and the accuracy of the energy and 2-RDM from the ACSE calculation. The accuracy of the ACSE, we find, is less sensitive to the size of the active space than the accuracy of other wavefunction methods, which is useful when large active space calculations are computationally infeasible.
Sand, Andrew M; Mazziotti, David A
2015-10-01
Determination of the two-electron reduced density matrix (2-RDM) from the solution of the anti-Hermitian contracted Schrödinger equation (ACSE) yields accurate energies and properties for both ground and excited states. Here, we develop a more efficient method to solving the ACSE that uses second-order information to select a more optimal step towards the solution. Calculations on the ground and excited states of water, hydrogen fluoride, and conjugated π systems show that the improved ACSE algorithm is 10-20 times faster than the previous ACSE algorithm. The ACSE can treat both single- and multi-reference electron correlation with the initial 2-RDM from a complete-active-space self-consistent-field (CASSCF) calculation. Using the improved algorithm, we explore the relationship between truncation of the active space in the CASSCF calculation and the accuracy of the energy and 2-RDM from the ACSE calculation. The accuracy of the ACSE, we find, is less sensitive to the size of the active space than the accuracy of other wavefunction methods, which is useful when large active space calculations are computationally infeasible.
Giesbertz, K J H; Pernal, K; Gritsenko, O V; Baerends, E J
2009-03-21
Time-dependent density functional theory in its current adiabatic implementations exhibits three striking failures: (a) Totally wrong behavior of the excited state surface along a bond-breaking coordinate, (b) lack of doubly excited configurations, affecting again excited state surfaces, and (c) much too low charge transfer excitation energies. We address these problems with time-dependent density matrix functional theory (TDDMFT). For two-electron systems the exact exchange-correlation functional is known in DMFT, hence exact response equations can be formulated. This affords a study of the performance of TDDMFT in the TDDFT failure cases mentioned (which are all strikingly exhibited by prototype two-electron systems such as dissociating H(2) and HeH(+)). At the same time, adiabatic approximations, which will eventually be necessary, can be tested without being obscured by approximations in the functional. We find the following: (a) In the fully nonadiabatic (omega-dependent, exact) formulation of linear response TDDMFT, it can be shown that linear response (LR)-TDDMFT is able to provide exact excitation energies, in particular, the first order (linear response) formulation does not prohibit the correct representation of doubly excited states; (b) within previously formulated simple adiabatic approximations the bonding-to-antibonding excited state surface as well as charge transfer excitations are described without problems, but not the double excitations; (c) an adiabatic approximation is formulated in which also the double excitations are fully accounted for.
Katriel, Jacob; Bauer, Michael; Springborg, Michael; McCarthy, Shane P; Thakkar, Ajit J
2007-07-14
Reparametrization of Wigner's correlation energy density functional yields a very close fit to the correlation energies of the helium isoelectronic sequence. However, a quite different reparametrization is required to obtain an equally close fit to the isoelectronic sequence of Hooke's atom. In an attempt to avoid having to reparametrize the functional for different choices of the one-body potential, we propose a parametrization that depends on global characteristics of the ground-state electron density as quantified by scale-invariant combinations of expectation values of local one-body operators. This should be viewed as an alternative to the density-gradient paradigm, allowing one to introduce the nonlocal dependence of the density functional on the density in a possibly more effective way. Encouraging results are obtained for two-electron systems with one-body potentials of the form r(zeta) with zeta=-12,+12,1, which span the range between the Coulomb potential (zeta=-1) and the Hooke potential (zeta=2).
Energy Technology Data Exchange (ETDEWEB)
March, N.H
2002-12-30
The first-order density matrix {gamma}(r{sub 1},r{sub 2}) for the ground-state of a model two-electron atom is explicitly constructed from the electron density {rho}(r). The model has harmonic confinement plus interparticle harmonic interactions. {gamma}(r{sub 1},r{sub 2}) and {rho}(r) are related non-locally, even though no density gradients and no quadratures appear.
Liu, C; Liu, J; Yao, Y X; Wu, P; Wang, C Z; Ho, K M
2016-10-11
We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.
Energy Technology Data Exchange (ETDEWEB)
Lobayan, Rosana M., E-mail: rmlb@exa.unne.edu.ar [Departamento de Física, Facultad de Ciencias Exactas, Naturales y Agrimensura, Universidad Nacional del Nordeste, 3400, Corrientes (Argentina); Bochicchio, Roberto C., E-mail: rboc@df.uba.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, and IFIBA, CONICET, Ciudad Universitaria, 1428, Buenos Aires (Argentina)
2014-05-07
Two-electron three-center bonding interactions in organic ions like methonium (CH{sub 5}{sup +}), ethonium (C{sub 2}H{sub 7}{sup +}), and protonated alkanes n−C{sub 4}H{sub 11}{sup +} isomers (butonium cations) are described and characterized within the theoretical framework of the topological analysis of the electron density decomposition into its effectively paired and unpaired contributions. These interactions manifest in some of this type of systems as a concentration of unpaired electron cloud around the bond paths, in contrast to the well known paradigmatic boron hydrids in which it is not only concentrated close to the atomic nucleus and the bond paths but out of them and over the region defined by the involved atoms as a whole. This result permits to propose an attempt of classification for these interactions based in such manifestations. In the first type, it is called as interactions through bonds and in the second type as interactions through space type.
Energy Technology Data Exchange (ETDEWEB)
Amovilli, C., E-mail: amovilli@dcci.unipi.it [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy); March, N.H. [Department of Physics, University of Antwerp, Antwerp (Belgium); University of Oxford, Oxford (United Kingdom)
2014-05-01
Though density functional theory is already developed in useful practical numerical forms, no explicit simple ground-state energy density functional exists. Here, towards establishing such a theory, we present the ground-state energy of the Crandall et al.'s two-electron spin-compensated model atom in terms of ∇{sup 2}ρ(r)/ρ(r) evaluated at r=0, where ρ(r) is the electron density.
Amovilli, C.; March, N. H.
2014-05-01
Though density functional theory is already developed in useful practical numerical forms, no explicit simple ground-state energy density functional exists. Here, towards establishing such a theory, we present the ground-state energy of the Crandall et al.'s two-electron spin-compensated model atom in terms of ∇2ρ(r)/ρ(r) evaluated at r=0, where ρ(r) is the electron density.
Fourier-Legendre expansion of the one-electron density-matrix of ground-state two-electron atoms
Ragot, Sebastien; Ruiz, Maria Belen
2009-01-01
The density-matrix rho(r, r') of a spherically symmetric system can be expanded as a Fourier-Legendre series of Legendre polynomials Pl(cos(theta) = r.r'/rr'). Application is here made to harmonically trapped electron pairs (i.e. Moshinsky's and Hooke's atoms), for which exact wavefunctions are known, and to the helium atom, using a near-exact wavefunction. In the present approach, generic closed form expressions are derived for the series coefficients of rho(r, r'). The series expansions are...
Conditions for describing triplet states in reduced density matrix functional theory
Theophilou, Iris; Helbig, Nicole
2016-01-01
We consider necessary conditions for the one body-reduced density matrix (1RDM) to correspond to a triplet wave-function of a two electron system. The conditions concern the occupation numbers and are different for the high spin projections, $S_z=\\pm 1$, and the $S_z=0$ projection. We employ these conditions in reduced density matrix functional theory calculations for the triplet excitations of two electron systems. In addition, we propose that these conditions can be used in the calculation of triplet states of systems with more than two electrons by restricting the active space and assess this procedure in calculations for a few atomic and molecular systems. We show that the quality of the optimal 1RDMs improves by applying the conditions in all the cases we studied.
Two-Electron Transfer Pathways.
Lin, Jiaxing; Balamurugan, D; Zhang, Peng; Skourtis, Spiros S; Beratan, David N
2015-06-18
The frontiers of electron-transfer chemistry demand that we develop theoretical frameworks to describe the delivery of multiple electrons, atoms, and ions in molecular systems. When electrons move over long distances through high barriers, where the probability for thermal population of oxidized or reduced bridge-localized states is very small, the electrons will tunnel from the donor (D) to acceptor (A), facilitated by bridge-mediated superexchange interactions. If the stable donor and acceptor redox states on D and A differ by two electrons, it is possible that the electrons will propagate coherently from D to A. While structure-function relations for single-electron superexchange in molecules are well established, strategies to manipulate the coherent flow of multiple electrons are largely unknown. In contrast to one-electron superexchange, two-electron superexchange involves both one- and two-electron virtual intermediate states, the number of virtual intermediates increases very rapidly with system size, and multiple classes of pathways interfere with one another. In the study described here, we developed simple superexchange models for two-electron transfer. We explored how the bridge structure and energetics influence multielectron superexchange, and we compared two-electron superexchange interactions to single-electron superexchange. Multielectron superexchange introduces interference between singly and doubly oxidized (or reduced) bridge virtual states, so that even simple linear donor-bridge-acceptor systems have pathway topologies that resemble those seen for one-electron superexchange through bridges with multiple parallel pathways. The simple model systems studied here exhibit a richness that is amenable to experimental exploration by manipulating the multiple pathways, pathway crosstalk, and changes in the number of donor and acceptor species. The features that emerge from these studies may assist in developing new strategies to deliver multiple
2015-04-07
units (GPUs), which are automatically detected and utilized by our software (if the software is configured with a “ cuda ” option). Figure 5 provides...library (for the diagonalization) and the cublasDgemm call of the NVIDIA CUDA Basic Linear Algebra Subroutine (cuBLAS) library (for the transformation
Momentum representation for equilibrium reduced density matrices
Golovko, V A
2011-01-01
The hierarchy of equations for reduced density matrices that describes a thermodynamically equilibrium quantum system obtained earlier by the author is investigated in the momentum representation. In the paper it is shown that the use of the momentum representation opens up new opportunities in studies of macroscopic quantum systems both nonsuperfluid and superfluid. It is found that the distribution over momenta in a quantum fluid is not a Bose or Fermi distribution even in the limit of practically noninteracting particles. The distribution looks like a Maxwellian one although, strictly speaking, it is not Maxwellian. The momentum distribution in a quantum crystal depends upon the interaction potential and the crystalline structure. The momentum distribution in a superfluid contains a delta function. The momentum distribution for the condensate in a superfluid crystal consists of delta peaks that are arranged periodically in momentum space. The periodical structure remains if the condensate crystal is not su...
Reduced vertebral bone density in hypercalciuric nephrolithiasis
Pietschmann, F.; Breslau, N. A.; Pak, C. Y.
1992-01-01
Dual-energy x-ray absorptiometry and single-photon absorptiometry were used to determine bone density at the lumbar spine and radial shaft in 62 patients with absorptive hypercalciuria, 27 patients with fasting hypercalciuria, and 31 nonhypercalciuric stone formers. Lumbar bone density was significantly lower in patients with absorptive (-10%) as well as in those with fasting hypercalciuria (-12%), with 74 and 92% of patients displaying values below the normal mean, whereas only 48% of the nonhypercalciuric stone formers had bone density values below the normal mean. In contrast, radial bone density was similar in all three groups of renal stone formers investigated. The comparison of urinary chemistry in patients with absorptive hypercalciuria and low normal bone density compared to those with high normal bone density showed a significantly increased 24 h urinary calcium excretion on random diet and a trend toward a higher 24 h urinary uric acid excretion and a higher body mass index in patients with low normal bone density. Moreover, among the patients with absorptive hypercalciuria we found a statistically significant correlation between the spinal bone density and the 24 h sodium and sulfate excretion and the urinary pH. These results gave evidence for an additional role of environmental factors (sodium and animal proteins) in the pathogenesis of bone loss in absorptive hypercalciuria. In conclusion, our data suggest an osteopenia of trabecular-rich bone tissues in patients with fasting and absorptive hypercalciurias.
Pair 2-electron reduced density matrix theory using localized orbitals
Head-Marsden, Kade; Mazziotti, David A.
2017-08-01
Full configuration interaction (FCI) restricted to a pairing space yields size-extensive correlation energies but its cost scales exponentially with molecular size. Restricting the variational two-electron reduced-density-matrix (2-RDM) method to represent the same pairing space yields an accurate lower bound to the pair FCI energy at a mean-field-like computational scaling of O (r3) where r is the number of orbitals. In this paper, we show that localized molecular orbitals can be employed to generate an efficient, approximately size-extensive pair 2-RDM method. The use of localized orbitals eliminates the substantial cost of optimizing iteratively the orbitals defining the pairing space without compromising accuracy. In contrast to the localized orbitals, the use of canonical Hartree-Fock molecular orbitals is shown to be both inaccurate and non-size-extensive. The pair 2-RDM has the flexibility to describe the spectra of one-electron RDM occupation numbers from all quantum states that are invariant to time-reversal symmetry. Applications are made to hydrogen chains and their dissociation, n-acene from naphthalene through octacene, and cadmium telluride 2-, 3-, and 4-unit polymers. For the hydrogen chains, the pair 2-RDM method recovers the majority of the energy obtained from similar calculations that iteratively optimize the orbitals. The localized-orbital pair 2-RDM method with its mean-field-like computational scaling and its ability to describe multi-reference correlation has important applications to a range of strongly correlated phenomena in chemistry and physics.
Wick's theorem and reconstruction schemes for reduced density matrices
Institute of Scientific and Technical Information of China (English)
CHEN Feiwu
2006-01-01
We first obtained a closed form of the Wick's theorem expressed in Grassman wedge product, which is similar to a binomial expansion. With this new expansion, new reconstruction schemes for reduced density matrices are derived rigorously. The higher order reduced density matrices are systematically decomposed into a sum of the lower order reduced density matrices which could be used to solve the contracted Schr(o)dinger equation.
Reduced density-matrix functionals from many-particle theory
Schade, Robert; Kamil, Ebad; Blöchl, Peter
2017-07-01
In materials with strong electron correlation the proper treatment of local atomic physics described by orbital occupations is crucial. Reduced density-matrix functional theory is a natural extension of density functional theory for systems that are dominated by orbital physics. We review the current state of reduced density-matrix functional theory (RDMFT). For atomic structure relaxations or ab-initio molecular dynamics the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) possesses a number of disadvantages, like the cumbersome evaluation of forces. We therefore describe a method, DFT+RDMFT, that combines many-particle effects based on reduced density-matrix functional theory with a density functional-like framework. A recent development is the construction of density-matrix functionals directly from many-particle theory such as methods from quantum chemistry or many-particle Green's functions. We present the underlying exact theorems and describe current progress towards quantitative functionals.
Sheng, Hua; Frei, Heinz
2016-08-10
In the search for the two-electron-reduced intermediate of the tetraaza catalyst [Co(II)N4H(MeCN)](2+) (N4H = 2,12-dimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),2,11,13,15-pentaene) for CO2 reduction and elementary steps that result in the formation of CO product, rapid-scan FT-IR spectroscopy of the visible-light-sensitized catalysis, using Ir(ppy)3 in wet acetonitrile (CD3CN) solution, led to the observation of two sequential intermediates. The initially formed one-electron-reduced [Co(I)N4H](+)-CO2 adduct was converted by the second electron to a transient [Co(I)N4H](+)-CO2(-) complex that spontaneously converted CO2 to CO in a rate-limiting step on the second time scale in the dark under regeneration of the catalyst (room temperature). The macrocycle IR spectra of the [Co(I)N4H](+)-CO2(-) complex and the preceding one-electron [Co(I)N4H](+)-CO2 intermediate show close similarity but distinct differences in the carboxylate modes, indicating that the second electron resides mainly on the CO2 ligand. Vibrational assignments are corroborated by (13)C isotopic labeling. The structure and stability of the two-electron-reduced intermediate derived from the time-resolved IR study are in good agreement with recent predictions by DFT electronic structure calculations. This is the first observation of an intermediate of a molecular catalyst for CO2 reduction during the bond-breaking step producing CO. The reaction pathway for the Co tetraaza catalyst uncovered here suggests that the competition between CO2 reduction and proton reduction of a macrocyclic multi-electron catalyst is steered toward CO2 activation if the second electron is directly captured by an adduct of CO2 and the one-electron-reduced catalyst intermediate.
Pernal, Katarzyna; Giesbertz, Klaas J H
2016-01-01
Recent advances in reduced density matrix functional theory (RDMFT) and linear response time-dependent reduced density matrix functional theory (TD-RDMFT) are reviewed. In particular, we present various approaches to develop approximate density matrix functionals which have been employed in RDMFT. We discuss the properties and performance of most available density matrix functionals. Progress in the development of functionals has been paralleled by formulation of novel RDMFT-based methods for predicting properties of molecular systems and solids. We give an overview of these methods. The time-dependent extension, TD-RDMFT, is a relatively new theory still awaiting practical and generally useful functionals which would work within the adiabatic approximation. In this chapter we concentrate on the formulation of TD-RDMFT response equations and various adiabatic approximations. None of the adiabatic approximations is fully satisfactory, so we also discuss a phase-dependent extension to TD-RDMFT employing the concept of phase-including-natural-spinorbitals (PINOs). We focus on applications of the linear response formulations to two-electron systems, for which the (almost) exact functional is known.
Anorexia Reduces GFAP+ Cell Density in the Rat Hippocampus
Directory of Open Access Journals (Sweden)
Daniel Reyes-Haro
2016-01-01
Full Text Available Anorexia nervosa is an eating disorder observed primarily in young women. The neurobiology of the disorder is unknown but recently magnetic resonance imaging showed a volume reduction of the hippocampus in anorexic patients. Dehydration-induced anorexia (DIA is a murine model that mimics core features of this disorder, including severe weight loss due to voluntary reduction in food intake. The energy supply to the brain is mediated by astrocytes, but whether their density is compromised by anorexia is unknown. Thus, the aim of this study was to estimate GFAP+ cell density in the main regions of the hippocampus (CA1, CA2, CA3, and dentate gyrus in the DIA model. Our results showed that GFAP+ cell density was significantly reduced (~20% in all regions of the hippocampus, except in CA1. Interestingly, DIA significantly reduced the GFAP+ cells/nuclei ratio in CA2 (−23% and dentate gyrus (−48%. The reduction of GFAP+ cell density was in agreement with a lower expression of GFAP protein. Additionally, anorexia increased the expression of the intermediate filaments vimentin and nestin. Accordingly, anorexia increased the number of reactive astrocytes in CA2 and dentate gyrus more than twofold. We conclude that anorexia reduces the hippocampal GFAP+ cell density and increases vimentin and nestin expression.
Anorexia Reduces GFAP+ Cell Density in the Rat Hippocampus
Labrada-Moncada, Francisco Emmanuel; Varman, Durairaj Ragu; Krüger, Janina; Morales, Teresa; Miledi, Ricardo; Martínez-Torres, Ataúlfo
2016-01-01
Anorexia nervosa is an eating disorder observed primarily in young women. The neurobiology of the disorder is unknown but recently magnetic resonance imaging showed a volume reduction of the hippocampus in anorexic patients. Dehydration-induced anorexia (DIA) is a murine model that mimics core features of this disorder, including severe weight loss due to voluntary reduction in food intake. The energy supply to the brain is mediated by astrocytes, but whether their density is compromised by anorexia is unknown. Thus, the aim of this study was to estimate GFAP+ cell density in the main regions of the hippocampus (CA1, CA2, CA3, and dentate gyrus) in the DIA model. Our results showed that GFAP+ cell density was significantly reduced (~20%) in all regions of the hippocampus, except in CA1. Interestingly, DIA significantly reduced the GFAP+ cells/nuclei ratio in CA2 (−23%) and dentate gyrus (−48%). The reduction of GFAP+ cell density was in agreement with a lower expression of GFAP protein. Additionally, anorexia increased the expression of the intermediate filaments vimentin and nestin. Accordingly, anorexia increased the number of reactive astrocytes in CA2 and dentate gyrus more than twofold. We conclude that anorexia reduces the hippocampal GFAP+ cell density and increases vimentin and nestin expression. PMID:27579183
Method to reduce dislocation density in silicon using stress
Buonassisi, Anthony; Bertoni, Mariana; Argon, Ali; Castellanos, Sergio; Fecych, Alexandria; Powell, Douglas; Vogl, Michelle
2013-03-05
A crystalline material structure with reduced dislocation density and method of producing same is provided. The crystalline material structure is annealed at temperatures above the brittle-to-ductile transition temperature of the crystalline material structure. One or more stress elements are formed on the crystalline material structure so as to annihilate dislocations or to move them into less harmful locations.
Natural occupation numbers in two-electron quantum rings
Energy Technology Data Exchange (ETDEWEB)
Tognetti, Vincent, E-mail: vincent.tognetti@univ-rouen.fr [Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont Saint Aignan, Cedex (France); Loos, Pierre-François [Research School of Chemistry, Australian National University, Canberra ACT 2601 (Australia)
2016-02-07
Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.
Natural occupation numbers in two-electron quantum rings
Tognetti, Vincent; Loos, Pierre-François
2016-02-01
Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.
Natural occupation numbers in two-electron quantum rings.
Tognetti, Vincent; Loos, Pierre-François
2016-02-07
Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.
Transition matrices and orbitals from reduced density matrix theory
Energy Technology Data Exchange (ETDEWEB)
Etienne, Thibaud [Université de Lorraine – Nancy, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes 54506, Vandoeuvre-lès-Nancy (France); CNRS, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes 54506, Vandoeuvre-lès-Nancy (France); Unité de Chimie Physique Théorique et Structurale, Université de Namur, Rue de Bruxelles 61, 5000 Namur (Belgium)
2015-06-28
In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.
Transition matrices and orbitals from reduced density matrix theory
Etienne, Thibaud
2015-06-01
In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.
Transition matrices and orbitals from reduced density matrix theory.
Etienne, Thibaud
2015-06-28
In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.
Possibility of Quantum Teleportation and the Reduced Density Matrix
Institute of Scientific and Technical Information of China (English)
朱红波; 曾谨言
2001-01-01
It is shown that only the maximally entangled two-particle (spin 1/2) states whose one-particle reduced density matrix is p (i) = (1/2)I2 can realize the teleportation of an arbitrary one-particle spin state. Based on this,to teleport an arbitrary k-particle spin state, one must prepare an N-particle entangled state whose k-particle (k ＜ N) reduced density matrix has the structure 2-kI2k (I2k being the 2k × 2k identity matrix). The N-particle Greenberger-Horne-Zeilinger states cannot realize the teleportation of an arbitrary k-particle (N＞k≥2) state,except for special states with only two components.
Joint product numerical range and geometry of reduced density matrices
Chen, Jianxin; Guo, Cheng; Ji, Zhengfeng; Poon, Yiu-Tung; Yu, Nengkun; Zeng, Bei; Zhou, Jie
2017-02-01
The reduced density matrices of a many-body quantum system form a convex set, whose three-dimensional projection Θ is convex in R3. The boundary ∂Θ of Θ may exhibit nontrivial geometry, in particular ruled surfaces. Two physical mechanisms are known for the origins of ruled surfaces: symmetry breaking and gapless. In this work, we study the emergence of ruled surfaces for systems with local Hamiltonians in infinite spatial dimension, where the reduced density matrices are known to be separable as a consequence of the quantum de Finetti's theorem. This allows us to identify the reduced density matrix geometry with joint product numerical range Π of the Hamiltonian interaction terms. We focus on the case where the interaction terms have certain structures, such that a ruled surface emerges naturally when taking a convex hull of Π. We show that, a ruled surface on ∂Θ sitting in Π has a gapless origin, otherwise it has a symmetry breaking origin. As an example, we demonstrate that a famous ruled surface, known as the oloid, is a possible shape of Θ, with two boundary pieces of symmetry breaking origin separated by two gapless lines.
Energy Technology Data Exchange (ETDEWEB)
Kapoor, Varun; Brics, Martins; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)
2013-07-01
Autoionizing states are inaccessible to time-dependent density functional theory (TDDFT) using known, adiabatic Kohn-Sham (KS) potentials. We determine the exact KS potential for a numerically exactly solvable model Helium atom interacting with a laser field that is populating an autoionizing state. The exact single-particle density of the population in the autoionizing state corresponds to that of the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose height and width allows for the density to tunnel out and decay with the same rate as in the ab initio time-dependent Schroedinger calculation. However, devising a useful exchange-correlation potential that is capable of governing such a scenario in general and in more complex systems is hopeless. As an improvement over TDDFT, time-dependent reduced density matrix functional theory has been proposed. We are able to obtain for the above described autoionization process the exact time-dependent natural orbitals (i.e., the eigenfunctions of the exact, time-dependent one-body reduced density matrix) and study the potentials that appear in the equations of motion for the natural orbitals and the structure of the two-body density matrix expanded in them.
Phylogenetic mixture models can reduce node-density artifacts.
Venditti, Chris; Meade, Andrew; Pagel, Mark
2008-04-01
We investigate the performance of phylogenetic mixture models in reducing a well-known and pervasive artifact of phylogenetic inference known as the node-density effect, comparing them to partitioned analyses of the same data. The node-density effect refers to the tendency for the amount of evolutionary change in longer branches of phylogenies to be underestimated compared to that in regions of the tree where there are more nodes and thus branches are typically shorter. Mixture models allow more than one model of sequence evolution to describe the sites in an alignment without prior knowledge of the evolutionary processes that characterize the data or how they correspond to different sites. If multiple evolutionary patterns are common in sequence evolution, mixture models may be capable of reducing node-density effects by characterizing the evolutionary processes more accurately. In gene-sequence alignments simulated to have heterogeneous patterns of evolution, we find that mixture models can reduce node-density effects to negligible levels or remove them altogether, performing as well as partitioned analyses based on the known simulated patterns. The mixture models achieve this without knowledge of the patterns that generated the data and even in some cases without specifying the full or true model of sequence evolution known to underlie the data. The latter result is especially important in real applications, as the true model of evolution is seldom known. We find the same patterns of results for two real data sets with evidence of complex patterns of sequence evolution: mixture models substantially reduced node-density effects and returned better likelihoods compared to partitioning models specifically fitted to these data. We suggest that the presence of more than one pattern of evolution in the data is a common source of error in phylogenetic inference and that mixture models can often detect these patterns even without prior knowledge of their presence in the
Propagating two-particle reduced density matrices without wavefunctions
Lackner, Fabian; Sato, Takeshi; Ishikawa, Kenichi L; Burgdörfer, Joachim
2014-01-01
Describing time-dependent many-body systems where correlation effects play an important role remains a major theoretical challenge. In this paper we develop a time-dependent many-body theory that is based on the two-particle reduced density matrix (2-RDM). We develop a closed equation of motion for the 2-RDM employing a novel reconstruction functional for the three-particle reduced density matrix (3-RDM) that preserves norm, energy, and spin symmetries during time propagation. We show that approximately enforcing $N$-representability during time evolution is essential for achieving stable solutions. As a prototypical test case which features long-range Coulomb interactions we employ the one-dimensional model for lithium hydride (LiH) in strong infrared laser fields. We probe both one-particle observables such as the time-dependent dipole moment and two-particle observables such as the pair density and mean electron-electron interaction energy. Our results are in very good agreement with numerically exact solu...
Reduced density matrix functional theory at finite temperature
Energy Technology Data Exchange (ETDEWEB)
Baldsiefen, Tim
2012-10-15
Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to
TEM investigation of silicon carbide wafers with reduced micropipe density
Saddow, S. E.; Schattner, T. E.; Shamsuzzoha, M.; Rendakova, S. V.; Dmitriev, V. A.
2000-03-01
A technique to reduce the micropipe density in SiC substrates by first filling in the defects and then growing an LPE layer on the filled material has been developed by TDI. LPE growth in SiC is known to result in poor surface morphology, namely step-bunching due to the off-axis substrate orientation. Chemical vapor deposition (CVD) growth experiments on SiC substrates with reduced micropipe density using a cold-wall CVD reactor resulted in a significant improvement in the surface morphology. Although preliminary device results are encouraging, the exact nature of the filled micropipes nor the impact of growing CVD epitaxial layers on LPE SiC had not been fully characterized. We have preformed transmission electron microscopy (TEM) measurements to evaluate the crystallographic properties of the CVD/LPE and LPE/substrate interface. It was observed that no new dislocations were nucleated at the LPE/CVD interface. Although a micropipe was not located in the samples characterized, a tilt of 1.5° was observed between the LPE layer and the substrate. In addition, dislocations were observed to propagate through the LPE layer from the substrate which are most likely the 1C close-core screw dislocations common to SiC hexagonal substrates.
Patil, Mahendra P; Sunoj, Raghavan B
2006-11-07
A systematic investigation on the cycloreversion reaction of the cycloadduct formed between substituted cyclopentadiene and p-benzoquinone (1-19) is reported at the B3LYP/6-311+G**//B3LYP/6-31G* level of theory. The computed activation barrier exhibits a fairly high sensitivity to the nature of substituents at the C7-position. Gibbs free energy of activation for 1 and 19 are found to be 20.3 and 30.1 kcal mol(-1), respectively, compared to 7, which is estimated to be 24.7 kcal mol(-1). Quantitative analysis of the electronic effects operating in both the cycloadduct as well as the corresponding transition state for the retro Diels-Alder (rDA) reaction performed using the natural bond orbital (NBO) and atoms in molecule (AIM) methods have identified important two-electron stabilizing interactions. Among four major delocalizations, sigma(C7-X) to sigma*(C1-C5) [and to sigma*(C2-C6)] is identified as the key contributing factor responsible for ground state C1-C5 bond elongation, which in turn is found to be crucial in promoting the rDA reaction. A good correlation between the population of antibonding orbital [sigma*(C1-C5)] of the ground state cycloadduct and Gibbs free energy of activation is observed. The importance of factors that modulate ground state structural features in controlling the energetics of rDA reaction is described.
Gravitational force between two electrons in superconductors
de Matos, Clovis Jacinto
2007-01-01
The attractive gravitational force between two electrons in superconductors is deduced from the Eddington-Dirac large number relation, together with Beck and Mackey electromagnetic model of vacuum energy in superconductors. This force is estimated to be weaker than the gravitational attraction between two electrons in the vacuum.
Reduced density matrix and order parameters of a topological insulator
Yu, Wing Chi; Li, Yan Chao; Sacramento, P. D.; Lin, Hai-Qing
2016-12-01
It has been recently proposed that the reduced density matrix may be used to derive the order parameter of a condensed matter system. Here we propose order parameters for the phases of a topological insulator, specifically a spinless Su-Schrieffer-Heeger (SSH) model, and consider the effect of short-range interactions. All the derived order parameters and their possible corresponding quantum phases are verified by the entanglement entropy and electronic configuration analysis results. The order parameter appropriate to the topological regions is further proved by calculating the Berry phase under twisted boundary conditions. It is found that the topological nontrivial phase is robust to the introduction of repulsive intersite interactions and can appear in the topological trivial parameter region when appropriate interactions are added.
Symmetry breaking and the geometry of reduced density matrices
Zauner, V.; Draxler, D.; Vanderstraeten, L.; Haegeman, J.; Verstraete, F.
2016-11-01
The concept of symmetry breaking and the emergence of corresponding local order parameters constitute the pillars of modern day many body physics. We demonstrate that the existence of symmetry breaking is a consequence of the geometric structure of the convex set of reduced density matrices of all possible many body wavefunctions. The surfaces of these convex bodies exhibit non-analyticities, which signal the emergence of symmetry breaking and of an associated order parameter and also show different characteristics for different types of phase transitions. We illustrate this with three paradigmatic examples of many body systems exhibiting symmetry breaking: the quantum Ising model, the classical q-state Potts model in two-dimensions at finite temperature and the ideal Bose gas in three-dimensions at finite temperature. This state based viewpoint on phase transitions provides a unique novel tool for studying exotic many body phenomena in quantum and classical systems.
Density dependence triggers runaway selection of reduced senescence.
Directory of Open Access Journals (Sweden)
Robert M Seymour
2007-12-01
Full Text Available In the presence of exogenous mortality risks, future reproduction by an individual is worth less than present reproduction to its fitness. Senescent aging thus results inevitably from transferring net fertility into younger ages. Some long-lived organisms appear to defy theory, however, presenting negligible senescence (e.g., hydra and extended lifespans (e.g., Bristlecone Pine. Here, we investigate the possibility that the onset of vitality loss can be delayed indefinitely, even accepting the abundant evidence that reproduction is intrinsically costly to survival. For an environment with constant hazard, we establish that natural selection itself contributes to increasing density-dependent recruitment losses. We then develop a generalized model of accelerating vitality loss for analyzing fitness optima as a tradeoff between compression and spread in the age profile of net fertility. Across a realistic spectrum of senescent age profiles, density regulation of recruitment can trigger runaway selection for ever-reducing senescence. This novel prediction applies without requirement for special life-history characteristics such as indeterminate somatic growth or increasing fecundity with age. The evolution of nonsenescence from senescence is robust to the presence of exogenous adult mortality, which tends instead to increase the age-independent component of vitality loss. We simulate examples of runaway selection leading to negligible senescence and even intrinsic immortality.
Application of variational reduced-density-matrix theory to organic molecules.
Gidofalvi, Gergely; Mazziotti, David A
2005-03-01
Variational calculation of the two-electron reduced-density matrix (2-RDM), using a new first-order algorithm [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)], is applied to medium-sized organic molecules. The calculations reveal systematic trends in the accuracy of the energy with well-known chemical concepts such as hybridization, electronegativity, and atomic size. Furthermore, correlation energies from hydrocarbon chains indicate that the calculation of the 2-RDM subject to two-positivity conditions is size extensive, that is, the energy grows linearly with the number of electrons. Because organic molecules have a well-defined set of functional groups, we employ the trends in energy accuracy of the functional groups to design a correction to the 2-RDM energy for an arbitrary organic molecule. We apply the 2-RDM calculations with the functional-group correction to a large set of organic molecules with different functional groups. Energies with millihartree accuracy are obtained both at equilibrium and nonequilibrium geometries.
Reduced density matrix hybrid approach: application to electronic energy transfer.
Berkelbach, Timothy C; Markland, Thomas E; Reichman, David R
2012-02-28
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to theoretical investigation since most approaches are accurate only when a certain energetic parameter is small compared to others in the problem. Here we show that in these difficult regimes, the Ehrenfest approach provides a good starting point for a dynamical description of the energy transfer process due to its ability to accurately treat coupling to slow environmental modes. To further improve on the accuracy of the Ehrenfest approach, we use our reduced density matrix hybrid framework to treat the faster environmental modes quantum mechanically, at the level of a perturbative master equation. This combined approach is shown to provide an efficient and quantitative description of electronic energy transfer in a model dimer and the Fenna-Matthews-Olson complex and is used to investigate the effect of environmental preparation on the resulting dynamics.
Two-electron photoionization of endohedral atoms
Amusia, M Ya; Mandelzweig, V B
2006-01-01
Using $He@C_{60}$ as an example, we demonstrate that static potential of the fullerene core essentially alters the cross section of the two-electron ionization differential in one-electron energy $d\\sigma ^{++}(\\omega )/d\\epsilon $. We found that at high photon energy prominent oscillations appear in it due to reflection of the second, slow electron wave on the $% C_{60}$ shell, which "dies out" at relatively high $\\epsilon $ values, of about 2$\\div $3 two-electron ionization potentials. The results were presented for ratios $R_{C_{60}}(\\omega ,\\epsilon)\\equiv d\\sigma ^{++}(\\omega ,\\epsilon)/d\\sigma ^{a++}(\\omega,\\epsilon)$, where $d\\sigma ^{a++}(\\omega,\\epsilon)/d\\epsilon$ is the two-electron differential photoionization cross section. We have calculated the ratio $R_{i,ful}= \\sigma_{i} ^{++}(\\omega)/\\sigma_{i}^{a++}(\\omega)$, that accounts for reflection of both photoelectrons by the $C_{60}$ shell. We have calculated also the value of two-electron photoionization cross section $\\sigma ^{++}(\\omega)$ and fo...
A rotational framework to reduce weed density in organic systems
Weeds are a major obstacle to successful crop production in organic farming. Producers may be able to reduce inputs for weed management by designing rotations to disrupt population dynamics of weeds. Population-based management in conventional farming has reduced herbicide use 50% because weed den...
Cyclic Oxidation of High Mo, Reduced Density Superalloys
Directory of Open Access Journals (Sweden)
James L. Smialek
2015-11-01
Full Text Available Cyclic oxidation was characterized as part of a statistically designed, 12-alloy compositional study of 2nd generation single crystal superalloys as part of a broader study to co-optimize density, creep strength, and cyclic oxidation. The primary modification was a replacement of 5 wt. % W by 7% or 12% Mo for density reductions of 2%–7%. Compositions at two levels of Mo, Cr, Co, and Re were produced, along with a midpoint composition. Initially, polycrystalline vacuum induction samples were screened in 1100 °C cyclic furnace tests using 1 h cycles for 200 h. The behavior was primarily delimited by Cr content, producing final weight changes of −40 mg/cm2 to −10 mg/cm2 for 0% Cr alloys and −2 mg/cm2 to +1 mg/cm2 for 5% Cr alloys. Accordingly, a multiple linear regression fit yielded an equation showing a strong positive Cr effect and lesser negative effects of Co and Mo. The results for 5% Cr alloys compare well to −1 mg/cm2, and +0.5 mg/cm2 for Rene′ N4 and Rene′ N5 (or Rene′ N6, respectively. Scale phases commonly identified were Al2O3, NiAl2O4, NiTa2O6, and NiO, with (Ni,CoMoO4 found only on the least resistant alloys having 0% Cr and 12% Mo. Scale microstructures were complex and reflected variations in the regional spallation history. Large faceted NiO grains and fine NiTa2O6 particles distributed along NiAl2O4 grain boundaries were typical distinctive features. NiMoO4 formation, decomposition, and volatility occurred for a few high Mo compositions. A creep, density, phase stability, and oxidation balanced 5% Cr, 10% Co, 7% Mo, and 3% Re alloy was selected to be taken forward for more extensive evaluations in single crystal form.
Indian Academy of Sciences (India)
Paul W Ayers; Mel Levy
2005-09-01
Using the constrained search and Legendre-transform formalisms, one can derive ``generalized” density-functional theories, in which the fundamental variable is either the electron pair density or the second-order reduced density matrix. In both approaches, the -representability problem is solved by the functional, and the variational principle is with respect to all pair densities (density matrices) that are nonnegative and appropriately normalized. The Legendre-transform formulation provides a lower bound on the constrained-search functional. Noting that experience in density-functional and density-matrix theories suggests that it is easier to approximate functionals than it is to approximate the set of -representable densities sheds some light on the significance of this work.
Zhong, Z Z
2004-01-01
In this paper, we first discuss how to more strictly define the concept of the partial separability of the multipartite qubit density matrixes, further we give a way of reduction from an arbitrary multipartite qubit density matrix through to a bipartite qubit density matrix in one step. We prove that a necessary condition of a N-partite qubit density matrix to be partially separable with respect to a separation is that the corresponding reduced density matrix satisfies the PPT condition. Some examples are given.
Nonpharmacological approaches for reducing serum low-density lipoprotein cholesterol.
Griffin, Bruce A
2014-07-01
To reinforce the key role of diet and lifestyle modification as the first-line treatment for the reduction of raised serum low-density lipoprotein cholesterol (LDL-C) and prevention of cardiovascular disease. Also, to counter recent claims that the current dietary guidelines for the treatment of cardiovascular disease have misplaced emphasis on the importance of removing dietary saturated fat instead of sugar. This review provides new insight into the effects of diet and lifestyle factors with established efficacy in lowering serum LDL-C. This includes energy-restricted weight loss and new findings on the effects of alternative day fasting; novel metabolic and molecular effects of replacing palmitic acid with oleic acid; evidence for a dose-response relationship between the intake of dietary stanols and LDL-C; and identification of a unique metabolic pathway for the excretion of cholesterol. The review reports new evidence for the efficacy of alternate day fasting, reassurance that the current dietary guidelines are not misguided by recommending removal of saturated fat, that a high intake of dietary stanols can achieve a reduction in LDL-C of up to 18%, and describes a pathway of cholesterol excretion that may help to explain variation in the response of serum LDL-C to dietary fat and cholesterol.
DEFF Research Database (Denmark)
Larsen, Martin Hage; Johnsson, Jörgen I; Näslund, Joacim
2016-01-01
during rearing in the hatchery. However, individuals reared at reduced density had less eroded dorsal fins and opercula relative to those from the high-density treatment. In the stream, the downstream migration success was 16% higher for fish reared at reduced density than for conspecifics kept at high-density......The overall aim of this study was to investigate the effect of rearing density on the post-release survival of Atlantic salmon (Salmo salar) smolts during seaward migration. Fish were either reared at conventional hatchery density or at one-third of conventional density. Three hundred one-year old...... smolts from each density treatment were individually tagged with passive integrated transponder (PIT) tags and released 3.2 km upstream of a stationary antenna array in a natural stream. There were no significant differences in length, body mass, or condition between fish from the two density treatments...
Reduced bone mineral density in men after heart transplantation
Directory of Open Access Journals (Sweden)
Anijar J.R.
1999-01-01
Full Text Available Heart transplantation is associated with rapid bone loss and an increased prevalence and incidence of fractures. The aim of the present study was to compare the bone mineral density (BMD of 30 heart transplant (HT recipients to that of 31 chronic heart failure (CHF patients waiting for transplantation and to determine their biochemical markers of bone resorption and hormone levels. The BMD of lumbar spine and proximal femur was determined by dual-energy X-ray absorptiometry. Anteroposterior and lateral radiographs of the thoracic and lumbar spine were also obtained. The mean age of the two groups did not differ significantly. Mean time of transplantation was 25.4 ± 21.1 months (6 to 88 months. Except for the albumin levels, which were significantly higher, and magnesium levels, which were significantly lower in HT patients when compared to CHF patients, all other biochemical parameters and hormone levels were within the normal range and similar in the two groups. Both groups had lower BMD of the spine and proximal femur compared to young healthy adults. However, the mean BMD of HT patients was significantly lower than in CHF patients at all sites studied. Bone mass did not correlate with time after transplantation or cumulative dose of cyclosporine A. There was a negative correlation between BMD and the cumulative dose of prednisone. These data suggest that bone loss occurs in HT patients mainly due to the use of corticosteroids and that in 30% of the patients it can be present before transplantation. It seems that cyclosporine A may also play a role in this loss.
Double ionization of two-electron systems
Energy Technology Data Exchange (ETDEWEB)
Ancarani, L U; Cappello, C Dal [Laboratoire de Physique Moleculaire et des Collisions, Universite Paul Verlaine - Metz, 57078 Metz (France); Gasaneo, G, E-mail: ancarani@univ-metz.f [Departamento de Fisica, Universidad Nacional del Sur and Consejo Nacional de Investigaciones CientIficas y Tecnicas, 8000 BahIa Blanca, Buenos Aires (Argentina)
2010-02-01
We address various issues related to the double ionization by electron impact of two-electron systems. The emphasis will be put on the theoretical description of high incident energy (e,3e) processes, for which the first Born approximation should be suitable. In the case of helium, absolute experimental data for fivefold differential cross sections are available in coplanar geometry. We will review and discuss the divergencies existing between the results obtained with different theoretical models, and those appearing when compared to the experiments in particular with respect to the absolute scale. We will then discuss some results obtained in a recently proposed out of plane geometry.
Constrained Parmeterization of Reduced Density Approximation of Kinetic Energy Functionals
Chakraborty, Debajit; Trickey, Samuel; Karasiev, Valentin
2014-03-01
Evaluation of forces in ab initio MD is greatly accelerated by orbital-free DFT, especially at finite temperature. The recent achievement of a fully non-empirical constraint-based generalized gradient (GGA) functional for the Kohn-Sham KE Ts [ n ] brings to light the inherent limitations of GGAs. This motivates inclusion of higher-order derivatives in the form of reduced derivative approximation (RDA) functionals. That, in turn, requires new functional forms and design criteria. RDA functionals are constrained further to produce a positive-definite, non-singular Pauli potential. We focus on designing a non-empirical constraint-based meta-GGA functional with certain combinations of higher-order derivatives which avoid nuclear-site singularities to a specified order of gradient expansion. Here we report progress on this agenda. Work supported by U.S. Dept. of Energy, grant DE-SC0002139.
Gidofalvi, Gergely; Mazziotti, David A
2005-05-15
The acceleration of the variational two-electron reduced-density-matrix (2-RDM) method, using a new first-order algorithm [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)], has shown its usefulness in the accurate description of potential energy surfaces in nontrivial basis sets. Here we apply the first-order 2-RDM method to the potential energy surfaces of the nitrogen and carbon dimers in polarized valence double-zeta basis sets for which benchmark full-configuration-interaction calculations exist. In a wave function formalism accurately stretching the triple bond of the nitrogen dimer requires at least six-particle excitations from the Hartree-Fock reference. Furthermore, cleaving the double bond of C2 should produce a "non-Morse"-like potential curve because the ground state near equilibrium (X 1sigma(g)+) has an avoided crossing with the second excited state (B' 1sigma(g)+) and a level crossing with the first excited state (B 1delta(g)). Because the 2-RDM method variationally optimizes the energy over correlated 2-RDMs on the two-electron space without parametrization of the many-electron wave function, it captures multireference correlations that are difficult to describe with approximate wave functions. The 2-RDM method yields for N2 a potential energy surface with features and spectroscopic constants that are more accurate than those from single-reference methods and similar in accuracy to multireference techniques, and it describes the non-Morse-like behavior of C2 which is not captured by single-reference methods.
Quantum entanglement for two electrons in the excited states of helium-like systems
Lin, Yen-Chang
2013-01-01
The quantum entanglement for the two electrons in the excited states of the helium-like atom/ions is investigated using the two-electron wave functions constructed by the B-spline basis. As a measure of the spatial (electron-electron orbital) entanglement, the von Neumann entropy and linear entropy of the reduced density matrix are calculated for the 1s2s 1,3S excited states for systems with some selected Z values from Z=2 to Z=100. Results for the helium atom are compared with other available calculations. We have also investigated the entropies for these excited states when the nucleus charge is reduced from Z=2 to Z=1. At such a critical charge, all the singly-excited states of this system become unbound, and the linear entropies and the von Neumann entropies for the excited states are approaching 1/2 and 1, respectively, the limits for the entropies when one electron is bound to the nucleus, and the other being free.
High Volumetric Energy Density Hybrid Supercapacitors Based on Reduced Graphene Oxide Scrolls.
Rani, Janardhanan R; Thangavel, Ranjith; Oh, Se-I; Woo, Jeong Min; Chandra Das, Nayan; Kim, So-Yeon; Lee, Yun-Sung; Jang, Jae-Hyung
2017-07-12
The low volumetric energy density of reduced graphene oxide (rGO)-based electrodes limits its application in commercial electrochemical energy storage devices that require high-performance energy storage capacities in small volumes. The volumetric energy density of rGO-based electrode materials is very low due to their low packing density. A supercapacitor with enhanced packing density and high volumetric energy density is fabricated using doped rGO scrolls (GFNSs) as the electrode material. The restacking of rGO sheets is successfully controlled through synthesizing the doped scroll structures while increasing the packing density. The fabricated cell exhibits an ultrahigh volumetric energy density of 49.66 Wh/L with excellent cycling stability (>10 000 cycles). This unique design strategy for the electrode material has significant potential for the future supercapacitors with high volumetric energy densities.
The influence of dietary taurine and reduced housing density on hepatic functions in laying hens.
Ma, Zili; Zhang, Jinqiu; Ma, Haitian; Dai, Bin; Zheng, Liuhai; Miao, Jinfeng; Zhang, Yuanshu
2014-07-01
To investigate the influence of dietary taurine and reduced housing density on hepatic functions in laying hens, green-shell laying hens were randomly assigned to 3 groups: a free-range group, a caged group with low-density, and a caged group with high-density. Each group was further divided into the control (C) and taurine-treatment (T) groups. All the test birds were fed the same basic diet, except that the T groups were supplemented with 0.1% taurine. After 15 d, sera and liver were aseptically collected. The results show that dietary taurine supplementation and reduced housing density significantly attenuated physiopathological changes in the liver. When compared with the free-range group, serum alanine aminotransterase and aspartate aminotransterase in the caged hens were significantly higher and were deceased by taurine (P caged hens was higher than that in free-range hens, and taurine reduced serum inducible nitric oxide synthase activities in the low-density group (P < 0.05). Nuclear factor-κB DNA-binding activity increased significantly in the high-density housing group when compared with the other 2 housing patterns and was decreased by taurine (P < 0.05). Taurine reduced the expression of tumor necrosis factor-α mRNA in all 3 rearing patterns, IL-4 mRNA expression in the high-density group, and IL-10 in the low-density group (P < 0.05). Malondialdehyde levels decreased in serum and liver from T groups and serum total antioxidation capability levels increased significantly (P < 0.05) in the low-density group. Dietary taurine supplementation decreased acetyl-CoA and sterol regulatory element-binding protein-1c mRNA expression in the high-density groups (P < 0.05). Taurine significantly increased lipoprotein lipase mRNA expression in the high-density group and peroxisome proliferator receptor mRNA expression both in the low- and high-density groups (P < 0.05). Taurine supplementation reduced total cholesterol levels in the low- and high-density groups
DEFF Research Database (Denmark)
Buch-Kromann, Tine; Nielsen, Jens
2012-01-01
This paper introduces a multivariate density estimator for truncated and censored data with special emphasis on extreme values based on survival analysis. A local constant density estimator is considered. We extend this estimator by means of tail flattening transformation, dimension reducing prio...
Gidofalvi, Gergely; Mazziotti, David A
2007-01-14
Molecular ground-state energies and two-electron reduced density matrices (2-RDMs) have recently been computed without the many-electron wave function by constraining the 2-RDM to satisfy a complete set of three-positivity conditions for N representability [D. A. Mazziotti, Phys. Rev. A 74, 032501 (2006)]. Energies at both equilibrium and nonequilibrium geometries are obtained within 0.3% of the correlation energy. In this paper the authors extend this work to examine the accuracy of molecular properties, including multipole moments and components of the ground-state energy, relative to full configuration interaction (FCI). Comparisons are also made with 2-RDM methods with two-positivity conditions and two-positivity plus the generalized T1T2 conditions as well as several approximate wave function methods. Using the 2-RDM method with three-positivity conditions, the authors obtain dipole, quadrupole, and octupole moments for BeH2, BH, H2O, CO, and NH3 at equilibrium geometries that are within 0.04% of their FCI values. In addition, for the potential energy surface of N2, the 2-RDM method with three-positivity yields not only accurate total ground-state energies but also accurate expectation values of the kinetic energy operator, the electron-nuclei potential, and electron-electron repulsion.
Spectral properties of reduced fermionic density operators and parity superselection rule
Amosov, Grigori G.; Filippov, Sergey N.
2017-01-01
We consider pure fermionic states with a varying number of quasiparticles and analyze two types of reduced density operators: one is obtained via tracing out modes, the other is obtained via tracing out particles. We demonstrate that spectra of mode-reduced states are not identical in general and fully characterize pure states with equispectral mode-reduced states. Such states are related via local unitary operations with states satisfying the parity superselection rule. Thus, valid purifications for fermionic density operators are found. To get particle-reduced operators for a general system, we introduce the operation \\varPhi (\\varrho ) = sum _i a_i \\varrho a_i^{dag }. We conjecture that spectra of \\varPhi ^p(\\varrho ) and conventional p-particle reduced density matrix \\varrho _p coincide. Non-trivial generalized Pauli constraints are derived for states satisfying the parity superselection rule.
Wang, Yan; Cui, Yi-Bo; Yang, Yun-Xia; Cai, Fa-Sheng
2002-12-01
Hybrid tilapia were reared at densities of 1, 5 or 10 fish per tank for four weeks. Mortality was 0 at 1 and 10 fish per tank, but was 25% at 5 fish per tank. Specific growth rate was highest at 1 fish per tank, and lowest at 5 fish per tank. The lower growth rate at the intermediate stocking density was associated with reduced feed efficiency, but there was no reduction in feed intake or digestibility. The results suggested increased metabolic cost caused by aggressive behaviour at intermediate stocking density, which can be suppressed by a further increase in density.
Institute of Scientific and Technical Information of China (English)
王岩; 崔奕波; 杨云霞; 蔡发盛
2002-01-01
Hybrid tilapia were reared at densities of 1, 5 or 10 fish per tank for four weeks. Mortality was 0 at 1 and 10 fish per tank, but was 25% at 5 fish per tank. Specific growth rate was highest at 1 fish per tank, and lowest at 5 fish per tank. The lower growth rate at the intermediate stocking density was associated with reduced feed efficiency, but there was no reduction in feed intake or digestibility. The results suggested increased metabolic cost caused by aggressive behaviour at intermediate stocking density, which can be suppressed by a further increase in density.
Exact equations of motion for natural orbitals of strongly driven two-electron systems
Rapp, J; Bauer, D
2014-01-01
Natural orbital theory is a computationally useful approach to the few and many-body quantum problem. While natural orbitals are known and applied since many years in electronic structure applications, their potential for time-dependent problems is being investigated only since recently. Correlated two-particle systems are of particular importance because the structure of the two-body reduced density matrix expanded in natural orbitals is known exactly in this case. However, in the time-dependent case the natural orbitals carry time-dependent phases that allow for certain time-dependent gauge transformations of the first kind. Different phase conventions will, in general, lead to different equations of motion for the natural orbitals. A particular phase choice allows us to derive the exact equations of motion for the natural orbitals of any (laser-) driven two-electron system explicitly, i.e., without any dependence on quantities that, in practice, require further approximations. For illustration, we solve th...
Using public health and community partnerships to reduce density of alcohol outlets.
Jernigan, David H; Sparks, Michael; Yang, Evelyn; Schwartz, Randy
2013-04-11
Excessive alcohol use causes approximately 80,000 deaths in the United States each year. The Guide to Community Preventive Services recommends reducing the density of alcohol outlets - the number of physical locations in which alcoholic beverages are available for purchase either per area or per population - through the use of regulatory authority as an effective strategy for reducing excessive alcohol consumption and related harms. We briefly review the research on density of alcohol outlets and public health and describe the powers localities have to influence alcohol outlet density. We summarize Regulating Alcohol Outlet Density: An Action Guide, which describes steps that local communities can take to reduce outlet density and the key competencies and resources of state and local health departments. These include expertise in public health surveillance and evaluation methods, identification and tracking of outcome measures, geographic information systems (GIS) mapping, community planning and development of multisector efforts, and education of community leaders and policy makers. We illustrate the potential for partnerships between public health agencies and local communities by presenting a contemporary case study from Omaha, Nebraska. Public health agencies have a vital and necessary role to play in efforts to reduce alcohol outlet density. They are often unaware of the potential of this strategy and have strong potential partners in the thousands of community coalitions nationwide that are focused on reducing alcohol-related problems.
Increased consumer density reduces the strength of neighborhood effects in a model system.
Merwin, Andrew C; Underwood, Nora; Inouye, Brian D
2017-09-04
An individual's susceptibility to attack can be influenced by conspecific and heterospecifics neighbors. Predicting how these neighborhood effects contribute to population-level processes such as competition and evolution requires an understanding of how the strength of neighborhood effects is modified by changes in the abundances of both consumers and neighboring resource species. We show for the first time that consumer density can interact with the density and frequency of neighboring organisms to determine the magnitude of neighborhood effects. We used the bean beetle, Callosobruchus maculatus, and two of its host beans, Vigna unguiculata and V. radiata, to perform a response-surface experiment with a range of resource densities and three consumer densities. At low beetle density, damage to beans was reduced with increasing conspecific density (i.e. resource dilution) and damage to the less preferred host, V. unguiculata, was reduced with increasing V. radiata frequency (i.e. frequency-dependent associational resistance). As beetle density increased, however, neighborhood effects were reduced; at the highest beetle densities neither focal nor neighboring resource density nor frequency influenced damage. These findings illustrate the importance of consumer density in mediating indirect effects among resources, and suggest that accounting for consumer density may improve our ability to predict population-level outcomes of neighborhood effects and to use them in applications such as mixed-crop pest management. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.
A high plant density reduces the ability of maize to use soil nitrogen.
Yan, Peng; Pan, Junxiao; Zhang, Wenjie; Shi, Junfang; Chen, Xinping; Cui, Zhenling
2017-01-01
Understanding the physiological changes associated with high grain yield and high N use efficiency (NUE) is important when increasing the plant density and N rate to develop optimal agronomic management. We tested the hypothesis that high plant densities resulting in crowding stress reduce the ability of plants to use the N supply post-silking, thus decreasing the grain yield and NUE. In 2013 and 2014, a field experiment, with five N-application rates and three plant densities (6.0, 7.5, and 9.0 plants m-2), was conducted in the North China Plain (NCP). The calculated maximum grain yield and agronomic use efficiency (AEN) at a density of 7.5 plants m-2 were 12.4 Mg ha-1 and 39.3 kg kg-1, respectively, which were significantly higher than the values obtained at densities of 6.0 (11.3 Mg ha-1 and 30.2 kg kg-1) and 9.0 plant m-2 (11.7 Mg ha-1 and 27.8 kg kg-1). A high plant density of 9.0 plants m-2 decreased the post-silking N accumulation, leaf N concentration and net photosynthesis, which reduced the post-silking dry matter production, resulting in a low yield and NUE. Although a relatively low grain yield was observed at a density of 9.0 plants m-2, the optimal N rate increased from 150 to 186 kg N ha-1 at a density of 7.5 plants m-2. These results indicate that high plant densities with crowding stress reduce the ability of plants to use soil N during the post-silking period, and high rate of N fertilizer was needed to increase grain yield. We conclude that selecting the appropriate plant density combined with optimal N management could increase grain yields and the NUE in the NCP.
Staples, Miranda C; Fannon-Pavlich, McKenzie J; Mysore, Karthik K; Dutta, Rahul R; Ongjoco, Alexandria T; Quach, Leon W; Kharidia, Khush M; Somkuwar, Sucharita S; Mandyam, Chitra D
2017-03-08
The hippocampal formation undergoes significant morphological and functional changes after prolonged caloric and dietary restriction (DR). In this study we tested whether prolonged DR results in deleterious alterations in hippocampal neurogenesis, density of granule cell neurons and mossy fibers, all of which support plasticity in the dentate gyrus. Young adult animals either experienced free access to food (control condition), or every-other-day feeding regimen (DR condition) for 3 months. The number of Ki-67 cells and 28-day old 5-bromo-2'-deoxyuridine (BrdU) cells were quantified in the dorsal and ventral dentate gyrus to determine the effect of DR on cellular proliferation and survival of neural progenitor cells in the anatomically defined regions of the dentate gyrus. The density of granule cell neurons and synaptoporin were also quantified to determine the effect of DR on granule cell neurons and mossy fiber projections in the dentate gyrus. Our results show that DR increases cellular proliferation and concurrently reduces survival of newly born neurons in the ventral dentate gyrus without effecting the number of cells in the dorsal dentate gyrus. DR reduced density of granule cell neurons in the dorsal dentate gyrus. These alterations in the number of granule cell neurons did not affect mossy fiber density in DR animals, which was visualized as no differences in synaptoporin expression. Our findings demonstrate that granule cell neurons in the dentate gyrus are vulnerable to chronic DR and that the reorganization of granule cells in the dentate gyrus subregions is not producing concomitant alterations in dentate gyrus neuronal circuitry with this type of dietary restriction.
Time-dependent renormalized Redfield theory II for off-diagonal transition in reduced density matrix
Kimura, Akihiro
2016-09-01
In our previous letter (Kimura, 2016), we constructed time-dependent renormalized Redfield theory (TRRT) only for diagonal transition in a reduced density matrix. In this letter, we formulate the general expression for off-diagonal transition in the reduced density matrix. We discuss the applicability of TRRT by numerically comparing the dependencies on the energy gap of the exciton relaxation rate by using the TRRT and the modified Redfield theory (MRT). In particular, we roughly show that TRRT improves MRT for the detailed balance about the excitation energy transfer reaction.
Detecting reduced bone mineral density from dental radiographs using statistical shape models
Allen, P.D.; Graham, J.; Farnell, D.J.J.; Harrison, E.J.; Jacobs, R.; Nicopoulou-Karyianni, K.; Lindh, C.; van der Stelt, P.F.; Horner, K.; Devlin, H.
2007-01-01
We describe a novel method of estimating reduced bone mineral density (BMD) from dental panoramic tomograms (DPTs), which show the entire mandible. Careful expert width measurement of the inferior mandibular cortex has been shown to be predictive of BMD in hip and spine osteopenia and osteoporosis.
Singh, Akanksha; Weisser, Wolfgang W; Hanna, Rachid; Houmgny, Raissa; Zytynska, Sharon E
2017-10-01
Intercropping can help reduce insect pest populations. However, the results of intercropping can be pest- and crop-species specific, with varying effects on crop yield, and pest suppression success. In Cameroon, okra vegetable is often grown in intercropped fields and sown with large distances between planting rows (∼ 2 m). Dominant okra pests include cotton aphids, leaf beetles and whiteflies. In a field experiment, we intercropped okra with maize and bean in different combinations (okra monoculture, okra-bean, okra-maize and okra-bean-maize) and altered plant densities (high and low) to test for the effects of diversity, crop identity and planting distances on okra pests, their predators and yield. We found crop identity and plant density, but not crop diversity to influence okra pests, their predators and okra yield. Only leaf beetles decreased okra yield and their abundance reduced at high plant density. Overall, okra grown with bean at high density was the most economically profitable combination. We suggest that when okra is grown at higher densities, legumes (e.g. beans) should be included as an additional crop. Intercropping with a leguminous crop can enhance nitrogen in the soil, benefiting other crops, while also being harvested and sold at market for additional profit. Manipulating planting distances and selecting plants based on their beneficial traits may thus help to eliminate yield gaps in sustainable agriculture. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.
Dehydration-Induced Anorexia Reduces Astrocyte Density in the Rat Corpus Callosum
Directory of Open Access Journals (Sweden)
Daniel Reyes-Haro
2015-01-01
Full Text Available Anorexia nervosa is an eating disorder associated with severe weight loss as a consequence of voluntary food intake avoidance. Animal models such as dehydration-induced anorexia (DIA mimic core features of the disorder, including voluntary reduction in food intake, which compromises the supply of energy to the brain. Glial cells, the major population of nerve cells in the central nervous system, play a crucial role in supplying energy to the neurons. The corpus callosum (CC is the largest white matter tract in mammals, and more than 99% of the cell somata correspond to glial cells in rodents. Whether glial cell density is altered in anorexia is unknown. Thus, the aim of this study was to estimate glial cell density in the three main regions of the CC (genu, body, and splenium in a murine model of DIA. The astrocyte density was significantly reduced (~34% for the DIA group in the body of the CC, whereas in the genu and the splenium no significant changes were observed. DIA and forced food restriction (FFR also reduced the ratio of astrocytes to glial cells by 57.5% and 22%, respectively, in the body of CC. Thus, we conclude that DIA reduces astrocyte density only in the body of the rat CC.
Dehydration-Induced Anorexia Reduces Astrocyte Density in the Rat Corpus Callosum
Reyes-Haro, Daniel; Labrada-Moncada, Francisco Emmanuel; Miledi, Ricardo; Martínez-Torres, Ataúlfo
2015-01-01
Anorexia nervosa is an eating disorder associated with severe weight loss as a consequence of voluntary food intake avoidance. Animal models such as dehydration-induced anorexia (DIA) mimic core features of the disorder, including voluntary reduction in food intake, which compromises the supply of energy to the brain. Glial cells, the major population of nerve cells in the central nervous system, play a crucial role in supplying energy to the neurons. The corpus callosum (CC) is the largest white matter tract in mammals, and more than 99% of the cell somata correspond to glial cells in rodents. Whether glial cell density is altered in anorexia is unknown. Thus, the aim of this study was to estimate glial cell density in the three main regions of the CC (genu, body, and splenium) in a murine model of DIA. The astrocyte density was significantly reduced (~34%) for the DIA group in the body of the CC, whereas in the genu and the splenium no significant changes were observed. DIA and forced food restriction (FFR) also reduced the ratio of astrocytes to glial cells by 57.5% and 22%, respectively, in the body of CC. Thus, we conclude that DIA reduces astrocyte density only in the body of the rat CC. PMID:26090235
Lorentz covariant reduced-density-operator theory for relativistic quantum information processing
Ahn, D; Hwang, S W; Ahn, Doyeol; Lee, Hyuk-jae; Hwang, Sung Woo
2003-01-01
In this paper, we derived Lorentz covariant quantum Liouville equation for the density operator which describes the relativistic quantum information processing from Tomonaga-Schwinger equation and an exact formal solution for the reduced-density-operator is obtained using the projector operator technique and the functional calculus. When all the members of the family of the hypersurfaces become flat hyperplanes, it is shown that our results agree with those of non-relativistic case which is valid only in some specified reference frame. The formulation presented in this work is general and might be applied to related fields such as quantum electrodynamics and relativistic statistical mechanics.
Some remarks on the two-electron atom
Apostol, M
1996-01-01
New, approximate, two-electron wavefunctions are introduced for the two-electron atoms (cations), which account remarkably well for the ground-state energies and the lowest-excxited states (where available). A new scheme of electronic configurations is also proposed for the multi-electron atoms.
Reduced Bone Mineral Density in Children and Adolescents: Causes, Incidence and Treatment
Directory of Open Access Journals (Sweden)
S. V. Maltsev
2015-01-01
Full Text Available Osteoporosis in children is an urgent problem, since it occurs at different ages. The main risk factors and causes of primary and secondary osteoporosis in children include exogenous and endogenous, modifiable and non-modifiable factors. Critical age periods of childhood characterized by a high risk of reduced bone mineral density and fractures are specified. The article describes the biological effects of calcium, vitamin D and osteotropic trace elements and shows their role in osteogenesis and bone remodeling. It also presents the results of the study of reduced bone mineral density in children, the data on the availability of vitamin D for children at different ages, and provides recommendations for treatment.
Cascading effects of bird functional extinction reduce pollination and plant density.
Anderson, Sandra H; Kelly, Dave; Ladley, Jenny J; Molloy, Sue; Terry, Jon
2011-02-25
Reductions in bird numbers could hamper ecosystem services such as pollination, but experimental proof is lacking. We show that functional extinction of bird pollinators has reduced pollination, seed production, and plant density in the shrub Rhabdothamnus solandri (Gesneriaceae) on the North Island ("mainland") of New Zealand but not on three nearby island bird sanctuaries where birds remain abundant. Pollen limitation of fruit set is strong [pollen limitation index (PLI) = 0.69] and significant on the mainland but small (PLI = 0.15) and nonsignificant on islands. Seed production per flower on the mainland is reduced 84%. Mainland sites have similar adult densities, but 55% fewer juvenile plants per adult, than island sites. Seed addition experiments near adult R. solandri plants on the mainland found strong seed limitation 5 years after sowing for R. solandri but not for two other co-occurring woody species. This demonstrates a terrestrial trophic cascade.
Tobacco Town: Computational Modeling of Policy Options to Reduce Tobacco Retailer Density
Luke, Douglas A.; Hammond, Ross A.; Combs, Todd; Sorg, Amy; Kasman, Matt; Mack-Crane, Austen; Ribisl, Kurt M.; Henriksen, Lisa
2017-01-01
Objectives To identify the behavioral mechanisms and effects of tobacco control policies designed to reduce tobacco retailer density. Methods We developed the Tobacco Town agent-based simulation model to examine 4 types of retailer reduction policies: (1) random retailer reduction, (2) restriction by type of retailer, (3) limiting proximity of retailers to schools, and (4) limiting proximity of retailers to each other. The model examined the effects of these policies alone and in combination across 4 different types of towns, defined by 2 levels of population density (urban vs suburban) and 2 levels of income (higher vs lower). Results Model results indicated that reduction of retailer density has the potential to decrease accessibility of tobacco products by driving up search and purchase costs. Policy effects varied by town type: proximity policies worked better in dense, urban towns whereas retailer type and random retailer reduction worked better in less-dense, suburban settings. Conclusions Comprehensive retailer density reduction policies have excellent potential to reduce the public health burden of tobacco use in communities. PMID:28398792
Reduced Bone Mineral Density in Children and Adolescents: Causes, Incidence and Treatment
S. V. Maltsev; G.Sh. Mansurova
2015-01-01
Osteoporosis in children is an urgent problem, since it occurs at different ages. The main risk factors and causes of primary and secondary osteoporosis in children include exogenous and endogenous, modifiable and non-modifiable factors. Critical age periods of childhood characterized by a high risk of reduced bone mineral density and fractures are specified. The article describes the biological effects of calcium, vitamin D and osteotropic trace elements and shows their role in osteogenesis ...
Performance of one-body reduced density-matrix functionals for the homogeneous electron gas
Lathiotakis, N. N.; Helbig, N.; Gross, E. K. U.
2007-05-01
The subject of this study is the exchange-correlation-energy functional of reduced density-matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two approximations recently proposed by Gritsenko , [J. Chem. Phys. 122, 204102 (2005)] yield considerably better correlation energies and momentum distributions than previously known functionals. We introduce modifications to these functionals, which, by construction, reproduce the exact correlation energy of the homogeneous electron gas.
[Reducing patient pressure sore incidence density in the pediatric surgical intensive care unit].
Huang, Wei-Chen; Chang, Shiow-Ru; Tang, Chi-Min
2014-04-01
Our unit recorded 21 cases of pressure sores from January 2011 to June 2011. The resulting pressure-sore incidence density of 0.74% exceeded the Taiwan Clinical Performance Indicator (TCPI) for medical centers (0.62%) as well as the mean incidence density for our unit (0.55%) during the same period in 2010. We developed this project to decrease the incidence density of pressure sores at our pediatric-surgical-intensive-care unit from 0.74% to 0.31%. Strategies implemented included: 1. providing on-the-job education; 2. providing bedside teaching; 3. developing a series of pictures to illustrate proper sitting, lying, and changing positions and the proper fixation of catheters; 4. implementing a reminder mechanism; 5. introducing pressure-preventing devices; 6. and establishing an audit team. Incidence density decreased from 0.74% (Jan. to Jun. 2011) to 0.18% (Mar. to Jul. 2012). We demonstrated that the developed improvement program effectively reduced the incidence density of pressure sores and increased the quality of nursing care.
On the Beebe-Linderberg two-electron integral approximation
Røeggen, I.; Wisløff-Nilssen, E.
1986-12-01
The Beebe-Linderberg two-electron integral approximation, which is generated by a Cholesky decomposition of the two-electron integral matrix ([μν|λσ]), is slightly modified. On the basis of test calculations, two key questions concerning this approximation are discussed: The numerical rank of the two-electron integral matrix and the relationship between the integral threshold and electronic properties. The numerical results presented in this work suggest that the modified Beebe-Linderberg approximation might be considered as an alternative to effective core potential methods.
Reducing the Density and Number of Tobacco Retailers: Policy Solutions and Legal Issues.
Ackerman, Amy; Etow, Alexis; Bartel, Sara; Ribisl, Kurt M
2017-02-01
Because higher density of tobacco retailers is associated with greater tobacco use, U.S. communities seek ways to reduce the density and number of tobacco retailers. This approach can reduce the concentration of tobacco retailers in poorer communities, limit youth exposure to tobacco advertising, and prevent misleading associations between tobacco and health messaging. Communities can reduce the density and number of tobacco retailers by imposing minimum distance requirements between existing retailers, capping the number of retailers in a given geographic area, establishing a maximum number of retailers proportional to population size, and prohibiting sales at certain types of establishments, such as pharmacies, or within a certain distance of locations serving youth. Local governments use direct regulation, licensing, or zoning laws to enact these changes. We analyze each approach under U.S. constitutional law to assist communities in selecting and implementing one or more of these methods. There are few published legal opinions that address these strategies in the context of tobacco control. But potential constitutional challenges include violations of the Takings Clause of the Fifth Amendment, which protects property owners from onerous government regulations, and under the Fourteenth Amendment's Equal Protection and Due Process Clauses, which protect business owners from arbitrary or unreasonable regulations that do not further a legitimate government interest. Because there is an evidentiary basis linking the density of tobacco retailers to smoking rates in a community, courts are likely to reject constitutional challenges to carefully crafted laws that reduce the number of tobacco retailers. Our review of the relevant constitutional issues confirms that local governments have the authority to utilize laws and policies to reduce the density and number of tobacco retailers in their communities, given existing public health data. The analysis guides policy
Tao, R.; Tang, H.
Chocolate is one of the most popular food types and flavors in the world. Unfortunately, at present, chocolate products contain too much fat, leading to obesity. For example, a typical molding chocolate has various fat up to 40% in total and chocolate for covering ice cream has fat 50 -60%. Especially, as children are the leading chocolate consumers, reducing the fat level in chocolate products to make them healthier is important and urgent. While this issue was called into attention and elaborated in articles and books decades ago and led to some patent applications, no actual solution was found unfortunately. Why is reducing fat in chocolate so difficult? What is the underlying physical mechanism? We have found that this issue is deeply related to the basic science of soft matters, especially to their viscosity and maximally random jammed (MRJ) density φx. All chocolate productions are handling liquid chocolate, a suspension with cocoa solid particles in melted fat, mainly cocoa butter. The fat level cannot be lower than 1-φxin order to have liquid chocolate to flow. Here we show that that with application of an electric field to liquid chocolate, we can aggregate the suspended particles into prolate spheroids. This microstructure change reduces liquid chocolate's viscosity along the flow direction and increases its MRJ density significantly. Hence the fat level in chocolate can be effectively reduced. We are looking forward to a new class of healthier and tasteful chocolate coming to the market soon. Dept. of Physics, Temple Univ, Philadelphia, PA 19122.
Reducing Disparities in Tobacco Retailer Density by Banning Tobacco Product Sales Near Schools.
Ribisl, Kurt M; Luke, Douglas A; Bohannon, Doneisha L; Sorg, Amy A; Moreland-Russell, Sarah
2017-02-01
This study examined whether a policy of banning tobacco product retailers from operating within 1000 feet of schools could reduce existing socioeconomic and racial/ethnic disparities in tobacco retailer density. We geocoded all tobacco retailers in Missouri (n = 4730) and New York (n = 17 672) and linked them with Census tract characteristics. We then tested the potential impact of a proximity policy that would ban retailers from selling tobacco products within 1000 feet of schools. Our results confirmed socioeconomic and racial/ethnic disparities in tobacco retailer density, with more retailers found in areas with lower income and greater proportions of African American residents. A high proportion of retailers located in these areas were in urban areas, which also have stores located in closer proximity to schools. If a ban on tobacco product sales within 1000 feet of schools were implemented in New York, the number of tobacco retailers per 1000 people would go from 1.28 to 0.36 in the lowest income quintile, and from 0.84 to 0.45 in the highest income quintile. In New York and Missouri, a ban on tobacco product sales near schools would either reduce or eliminate existing disparities in tobacco retailer density by income level and by proportion of African American. Proximity-based point of sale (POS) policies banning tobacco product sales near schools appear to be more effective in reducing retailer density in lower income and racially diverse neighborhoods than in higher income and white neighborhoods, and hold great promise for reducing tobacco-related disparities at the POS. Given the disparities-reducing potential of policies banning tobacco product sales near schools, jurisdictions with tobacco retailer licensing should consider adding this provision to their licensing requirements. Since relatively few jurisdictions currently ban tobacco sales near schools, future research should examine ways to increase and monitor the uptake of this policy, and assess
DEFF Research Database (Denmark)
Wijesooriyage, Waruna Dissanayaka; Rosendahl, Lasse
2015-01-01
Thermoelectrics are candidate niche electrical generator devices for energy management. At present, scientists are more focused on thermoelectric (TE) material development, but the TE module design procedure is still in a relatively virgin state. One of the most well-known methods is the reduced...... current approach (RCA) for TE module design, where the same current is induced through the p and n legs of the thermoelectric generator (TEG). The current density of each element is manipulated by changing the area of both legs. This technique leads to a TE module architecture based on the most efficient...... configuration of both p and n legs. In the current paper, we apply an extended version of this technique, to show how a TE module with a higher volumetric power density can be designed, compared to the original RCA. Our studies indicate that for some combinations of p and n material properties, optima yielding...
Gidofalvi, Gergely; Mazziotti, David A
2006-04-27
The variational optimization of the energy with respect to the two-electron reduced-density matrix (2-RDM), constrained by N-representability conditions, can determine the shape of molecular potential energy surfaces with useful accuracy. In this paper, we apply the 2-RDM method with a first-order optimization algorithm [Mazziotti, D. A. Phys. Rev. Lett. 2004, 93, 213001] to investigating the potential energy surfaces of carbon monoxide in the presence and absence of an electric field. Two beneficial characteristics of the 2-RDM method for computing potential energy surfaces include the following: (i) its ability to capture multireference effects without specifying any reference wave function or density matrix and (ii) its guarantee of a global energy minimum in the variational optimization. The 2-RDM method produces electronic ground-state energies with similar accuracy at equilibrium and nonequilibrium geometries in both the presence and the absence of the electric field. Computed dipole moments are similar in accuracy to the values from the computationally expensive configuration interaction with single, double, triple, and quadruple excitations. These surfaces have important applications in quantum molecular control theory.
Communication: Reduced density matrices in molecular systems: Grand-canonical electron states
Energy Technology Data Exchange (ETDEWEB)
Bochicchio, Roberto C., E-mail: rboc@df.uba.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IFIBA, CONICET, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Miranda-Quintana, Ramón A. [Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Zapata e G y Mazón, 10400 Havana (Cuba); Rial, Diego [Departamento de Matemática, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and IMAS, CONICET, Ciudad Universitaria, 1428 Buenos Aires (Argentina)
2013-11-21
Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.
Reduced density matrices and topological order in a quantum dimer model
Energy Technology Data Exchange (ETDEWEB)
Furukawa, Shunsuke [Laboratoire de Physique Theorique de la Matiere Condensee, UMR 7600 of CNRS, Universite P et M Curie, case 121, 4 Place Jussieu, 75252 Paris Cedex (France); Misguich, Gregoire [Service de Physique Theorique, CEA Saclay, 91191 Gif-sur-Yvette Cedex (France); Oshikawa, Masaki [Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8581 (Japan)
2007-04-11
Resonating valence bond (RVB) liquids in two dimensions are believed to exhibit topological order and to admit no local order parameter of any kind. This is a defining property of 'liquids', but it has been confirmed explicitly only in a few exactly solvable models. In this paper, we investigate the quantum dimer model on the triangular lattice. This possesses an RVB-type liquid phase, however, for which the absence of a local order parameter has not been proved. We examine the question numerically with a measure based on reduced density matrices. We find a scaling of the measure which strongly supports the absence of any local order parameter.
Analytic derivatives for the Cholesky representation of the two-electron integrals.
Aquilante, Francesco; Lindh, Roland; Pedersen, Thomas Bondo
2008-07-21
We propose a formalism for calculating analytic derivatives of the electronic energy with respect to nuclear coordinates using Cholesky decomposition of the two-electron integrals. The formalism is derived by exploiting the equivalence of Cholesky decomposition and density fitting when a suitable auxiliary basis set is used for expanding atomic orbital product densities in the latter. An implementation of gradients at the nonhybrid density functional theory level is presented, and sample calculations demonstrate that the errors in equilibrium geometries due to the Cholesky representation of the integrals can be controlled by adjusting the decomposition threshold.
Bile acids reduce endocytosis of high-density lipoprotein (HDL) in HepG2 cells.
Röhrl, Clemens; Eigner, Karin; Fruhwürth, Stefanie; Stangl, Herbert
2014-01-01
High-density lipoprotein (HDL) transports lipids to hepatic cells and the majority of HDL-associated cholesterol is destined for biliary excretion. Cholesterol is excreted into the bile directly or after conversion to bile acids, which are also present in the plasma as they are effectively reabsorbed through the enterohepatic cycle. Here, we provide evidence that bile acids affect HDL endocytosis. Using fluorescent and radiolabeled HDL, we show that HDL endocytosis was reduced in the presence of high concentrations of taurocholate, a natural non-cell-permeable bile acid, in human hepatic HepG2 and HuH7 cells. In contrast, selective cholesteryl-ester (CE) uptake was increased. Taurocholate exerted these effects extracellularly and independently of HDL modification, cell membrane perturbation or blocking of endocytic trafficking. Instead, this reduction of endocytosis and increase in selective uptake was dependent on SR-BI. In addition, cell-permeable bile acids reduced HDL endocytosis by farnesoid X receptor (FXR) activation: chenodeoxycholate and the non-steroidal FXR agonist GW4064 reduced HDL endocytosis, whereas selective CE uptake was unaltered. Reduced HDL endocytosis by FXR activation was independent of SR-BI and was likely mediated by impaired expression of the scavenger receptor cluster of differentiation 36 (CD36). Taken together we have shown that bile acids reduce HDL endocytosis by transcriptional and non-transcriptional mechanisms. Further, we suggest that HDL endocytosis and selective lipid uptake are not necessarily tightly linked to each other.
Reduced Bone Mineral Density and Bone Metabolism in Aquaporin-1 Knockout Mice
Institute of Scientific and Technical Information of China (English)
WU Qing-tian; MA Qing-jie; HE Cheng-yan; WANG Cai-xia; GAO Shi; HOU Xia; MA Tong-hui
2007-01-01
An overt phenotype of aquaporin-1 knockout(AQP1 ko) mice is growth retardation, suggesting possible defects in bone development and metabolism. In the present study, we analyzed the bone mineral density(BMD), bone calcium and phosphorus contents, and bone metabolism in an AQP1 ko mouse model. The BMD of femurs in AQP1 ko mice was significantly lower than that of litter-matched wildtype mice as measured by dual energy X-ray absorptiometry. Consistently, the contents of bone total calcium and phosphorus were also significantly lower in AQP1 ko mice. The reduced BMD caused by AQP1 deficiency mainly affect male mice. Bone metabolic activity, as indicated by 99mTc-MDP absorption measurements, was remarkably reduced in AQP1 ko mice. These results provide the first evidence that AQP1 play an important role in bone structure and metabolism.
Energy Technology Data Exchange (ETDEWEB)
Wilkes, B.M.
1987-04-01
Glomerular angiotensin II receptors are reduced in number in early diabetes mellitus, which may contribute to hyperfiltration and glomerular injury. The time course and role of the renin-angiotensin-aldosterone system in the pathogenesis of the receptor abnormality were studied in male Sprague-Dawley rats made diabetic with streptozotocin (65 mg, iv). Glomerular angiotensin II receptors were measured by Scatchard analysis; insulin, renin activity, angiotensin II, and aldosterone were measured by RIA. Diabetes mellitus was documented at 24 h by a rise in plasma glucose (vehicle-injected control, 133 +/- 4; diabetic, 482 +/- 22 mg/dl and a fall in plasma insulin (control, 53.1 +/- 5.7; diabetic, 35.6 +/- 4.0 microIU/ml. At 24 h glomerular angiotensin II receptor density was decreased by 26.5% in diabetic rats (control, 75.5 +/- 9.6 X 10(6); diabetic, 55.5 +/- 8.3 X 10(6) receptors/glomerulus. Receptor occupancy could not explain the defect, because there was reduced binding in diabetic glomeruli after pretreatment with 3 M MgCl/sub 2/, a maneuver that caused dissociation of previously bound hormone. There was a progressive return of the receptor density toward normal over the 60 days following induction of diabetes, with diabetic glomeruli measuring 22.7%, 14.8%, and 3.7% fewer receptors than age-matched controls at 11 days, 1 month, and 2 months, respectively.
Bone mineral density is reduced by telmisartan in male spontaneously hypertensive rats.
Birocale, Antonio Marcos; Medeiros, Ana Raquel Santos; Ruffoni, Leandro Dias Gonçalves; Takayama, Liliam; de Oliveira, José Martins; Nonaka, Keico Okino; Pereira, Rosa Maria Rodrigues; Bissoli, Nazaré Souza
2016-12-01
Telmisartan, an angiotensin AT1 receptor blocker, and treadmill running were compared for their effects on bone mineral density (BMD) and biomechanical properties of male spontaneously hypertensive rats (SHR). It was hypothesized that running (18m/min/60min/d) and telmisartan (5mg/kg/d) would have a positive effect on bone parameters. Three-month-old male SHRs were divided into three groups: sedentary (S), telmisartan (T), and exercise (E). At the end of an 8-week protocol, femur and lumbar vertebrae were analyzed by dual-energy X-ray absorptiometry (DXA) for bone mineral density and by the three-point bending test for biomechanical properties. Blood pressure in all groups was measured by a tail-cuff manometer. Telmisartan and treadmill running reduced blood pressure when compared to the sedentary group; however, telmisartan did not improve bone characteristics. Instead, it reduced BMD of femur total and lumbar vertebrae and worsened bone biomechanic properties. Treadmill running maintained bone characteristics and hence was effective in maintaining bone health. Results showed that telmisartan negatively affected bones suggesting that caution should be taken in possible therapeutic applications for protecting bone health in hypertensive conditions. More studies are necessary to clarify the mechanisms through which telmisartan favors bone loss in this model. Copyright © 2016 Institute of Pharmacology, Polish Academy of Sciences. Published by Elsevier Urban & Partner Sp. z o.o. All rights reserved.
A reduced density-matrix theory of absorption line shape of molecular aggregate.
Yang, Mino
2005-09-22
A theory for the absorption line shape of molecular aggregates in condensed phase is formulated based on a reduced density-matrix approach. Intermolecular couplings in the aggregates are assumed to be weak (Förster type of energy transfer mechanism). The spin-Boson model is employed to include the effect of electron-phonon coupling. Using the projection operator technique, we derive kinetic equations for the reduced electronic density matrix associated with the absorption spectrum. General expressions of time-dependent rate constants in the kinetic equations are derived by using the cumulant expansion technique. The resulting time-dependent kinetic equations are solved numerically. We illustrate the applicability of the present theory by calculating the line shape of a dimer (a pair of donor and acceptor of energy transfer). For a J-aggregate type of molecular pair (with excitonic redshift), a tail appears on the blue side of the absorption spectrum due to the existence of inhomogeneity in electronic state mixing which is originated from the electron-phonon coupling.
Majorana solutions to the two-electron problem
Esposito, S
2012-01-01
A review of the known different methods and results devised to study the two-electron atom problem, appeared in the early years of quantum mechanics, is given, with particular reference to the calculations of the ground state energy of helium. This is supplemented by several, unpublished results obtained around the same years by Ettore Majorana, which results did not convey in his published papers on the argument, and thus remained unknown until now. Particularly interesting, even for current research in atomic and nuclear physics, is a general variant of the variational method, developed by Majorana in order to take directly into account, already in the trial wavefunction, the action of the full Hamiltonian operator of a given quantum system. Moreover, notable calculations specialized to the study of the two-electron problem show the introduction of the remarkable concept of an effective nuclear charge different for the two electrons (thus generalizing previous known results), and an application of the pertu...
Two-electron quantum ring in short pulses
Institute of Scientific and Technical Information of China (English)
Poonam Silotia; Rakesh Kumar Meena; Vinod Prasad
2015-01-01
The response of two-electron quantum ring system to the short laser pulses of different shapes in the presence of external static electric field is studied. The variation of transition probabilities of the two-electron quatum ring from ground state to excited states with a number of parameters is shown and explained. The energy levels and wavefunctions of the system in the presence of static electric field are found by solving the time-independent Schr ¨odinger equation numerically by finite difference method. The shape of the pulse plays a dominant role on the dynamics.
Attosecond-correlated dynamics of two electrons in argon
Indian Academy of Sciences (India)
V Sharma; N Camus; B Fischer; M Kremer; A Rudenko; B Bergues; M Kuebel; N G Johnson; M F Kling; T Pfeifer; J Ullrich; R Moshammer
2014-01-01
In this work we explored strong field-induced decay of doubly excited transient Coulomb complex Ar** → Ar2++2. We measured the correlated two-electron emission as a function of carrier envelop phase (CEP) of 6 fs pulses in the non-sequential double ionization (NSDI) of argon. Classical model calculations suggest that the intermediate doubly excited Coulomb complex loses memory of its formation dynamics. We estimated the ionization time difference between the two electrons from NSDI of argon and it is 200 ± 100 as (N Camus et al, Phys. Rev. Lett. 108, 073003 (2012)).
Quantum ballistic transport by interacting two-electron states in quasi-one-dimensional channels
Energy Technology Data Exchange (ETDEWEB)
Huang, Danhong [Air Force Research Laboratory, Space Vehicles Directorate, Kirtland Air Force Base, New Mexico 87117 (United States); Center for High Technology Materials, University of New Mexico, 1313 Goddard St SE, Albuquerque, New Mexico 87106 (United States); Gumbs, Godfrey [Center for High Technology Materials, University of New Mexico, 1313 Goddard St SE, Albuquerque, New Mexico 87106 (United States); Abranyos, Yonatan [Department of Physics and Astronomy, Hunter College of the City University of New York, 695 Park Avenue, New York, New York 10065 (United States); Pepper, Michael; Kumar, Sanjeev [Department of Electronic and Electrical Engineering, University College London, London, WC1E 7JE (United Kingdom); London Centre for Nanotechnology, 17-19 Gordon Street, London, WC1H 0AH (United Kingdom)
2015-11-15
For quantum ballistic transport of electrons through a short conduction channel, the role of Coulomb interaction may significantly modify the energy levels of two-electron states at low temperatures as the channel becomes wide. In this regime, the Coulomb effect on the two-electron states is calculated and found to lead to four split energy levels, including two anticrossing-level and two crossing-level states. Moreover, due to the interplay of anticrossing and crossing effects, our calculations reveal that the ground two-electron state will switch from one anticrossing state (strong confinement) to a crossing state (intermediate confinement) as the channel width gradually increases and then back to the original anticrossing state (weak confinement) as the channel width becomes larger than a threshold value. This switching behavior leaves a footprint in the ballistic conductance as well as in the diffusion thermoelectric power of electrons. Such a switching is related to the triple spin degeneracy as well as to the Coulomb repulsion in the central region of the channel, which separates two electrons away and pushes them to different channel edges. The conductance reoccurrence region expands from the weak to the intermediate confinement regime with increasing electron density.
Dietary corn fractions reduce atherogenesis in low-density lipoprotein receptor knockout mice.
Masisi, Kabo; Le, Khuong; Ghazzawi, Nora; Moghadasian, Mohammed H; Beta, Trust
2017-01-01
Accumulating evidence has suggested that intake of whole grains is a protective factor against pathogenesis of coronary artery disease. The exact mechanisms, however, are still not clearly understood. In this study, we hypothesized that adequate intake of corn fractions (aleurone, endosperm and germ) can modify lipid profiles in relation to atherosclerotic lesion development in low-density lipoprotein receptor knockout (LDLr-KO) mice. The purpose of the present study was to investigate the potential cardiovascular benefits of corn fractions in LDLr-KO mice through a number of biomarkers including lipid profile, and morphologic and morphometrical analysis of atherosclerotic lesions in aortic root. Four groups of male LDLr-KO mice were fed with the experimental diets supplemented with (3 treated) or without (control) 5% (wt/wt) of each of corn fractions for 10 weeks. All diets were supplemented with 0.06% (wt/wt) cholesterol. Compared with mice in the control group, atherosclerotic lesions in the aortic roots were significantly reduced (P=.003) in the mice that were fed diet supplemented with aleurone and germ fractions. This effect was associated with significant reductions in plasma total (P=.02) and LDL (P=.03) cholesterol levels, and an increase in fecal cholesterol excretion (P=.04). Furthermore, abdominal fat mass was significantly reduced by consumption of aleurone (P=.03). In summary, the consumption of aleurone and germ may help attenuate atherosclerosis by reducing plasma total and LDL cholesterol levels.
Nottingham, L B; Kuhar, T P
2016-08-01
Mexican bean beetle, Epilachna varivestis Mulsant, is a serious pest of snap beans, Phaseolus vulgaris L., in the eastern United States. These beetles are intolerant to direct sunlight, explaining why individuals are typically found on the undersides of leaves and in the lower portion of the plant canopy. We hypothesized that snap beans grown on reflective, agricultural polyethylene (plastic mulch) would have fewer Mexican bean beetles and less injury than those grown on black plastic or bare soil. In 2014 and 2015, beans were seeded into beds of metallized, white, and black plastic, and bare soil, in field plots near Blacksburg, VA. Mexican bean beetle density, feeding injury, predatory arthropods, and snap bean yield were sampled. Reflected light intensity, temperature, and humidity were monitored using data loggers. Pyranometer readings showed that reflected light intensity was highest over metallized plastic and second highest over white plastic; black plastic and bare soil were similarly low. Temperature and humidity were unaffected by treatments. Significant reductions in Mexican bean beetle densities and feeding injury were observed in both metallized and white plastic plots compared to black plastic and bare soil, with metallized plastic having the fewest Mexican bean beetle life stages and injury. Predatory arthropod densities were not reduced by reflective plastic. Metallized plots produced the highest yields, followed by white. The results of this study suggest that growing snap beans on reflective plastic mulch can suppress the incidence and damage of Mexican bean beetle, and increase yield in snap beans. © The Authors 2016. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.
Davis, P A; Platon, J F; Gershwin, M E; Halpern, G M; Keen, C L; DiPaolo, D; Alexander, J; Ziboh, V A
1993-10-01
To test the effect of substituting a modified-fat cheese product into the diets of hypercholesterolemic adults. A 4-month, randomized, double-blind, crossover substitution trial. General community outpatient study. Twenty-six healthy adult volunteers (17 men, 9 women) with moderate hypercholesterolemia (total cholesterol > 5.69 mmol/L but < 7.24 mmol/L). Daily substitution of 100 g of cheese, either partial skim-milk mozzarella or modified-fat (vegetable oil) mozzarella cheese product, into participants' normal diets. Participants consumed an assigned cheese for 2 months, at which time they crossed over to consume the other study cheese. Plasma lipid and apolipoprotein levels were measured at baseline and at 2 and 4 months after initiation of the study. Compliance was assessed by body weight and by biweekly dietary records and interviews. No differences in weight or in the amount or type of calories consumed were found during the study. No statistically significant changes in lipid values resulted from consumption of mozzarella cheese. Modified-fat cheese substitution resulted in a decreased low-density lipoprotein cholesterol level when compared with levels at both baseline (-0.28 mmol/L; 95% Cl, -0.14 to -0.42 mmol/L) and during consumption of the skim-milk mozzarella cheese (-0.38 mmol/L; 95% Cl, -0.2 to -0.70 mmol/L). Findings for total cholesterol were similar. High-density lipoprotein cholesterol, plasma triglyceride, and apolipoprotein A-l and B-100 levels were unaltered. Both sexes responded similarly. A linoleate-enriched cheese product, in the absence of any other changes in diet or habits, substituted into the normal diets of hypercholesterolemic adults reduced low-density lipoprotein and plasma cholesterol levels.
Turning reduced density matrix theory into a practical tool for studying the Mott transition
Pernal, Katarzyna
2015-11-01
Strongly correlated systems pose a challenge for theoretical methods based on an independent electron approximation. Such methods struggle to predict a nonzero gap in Mott insulators or to capture the correct physics of the insulator-to-metal phase transition in strongly correlated materials. In a recent paper by Shinohara et al (2015 New J. Phys. 17 093038) it is shown that strongly correlated materials and correct descriptions of their phase transitions are within the reach of reduced density matrix functional theory (RDMFT) approximations. For a doping-induced phase transition, not only is a satisfactory agreement with experimental spectra found for NiO but it is also shown that the physical picture of the observed Mott transition stays in line with more computationally demanding many-body theories. This is an important step toward providing an RDMFT-based computation tool for studying strongly correlated materials.
Accurate high-harmonic spectra from time-dependent two-particle reduced density matrix theory
Lackner, Fabian; Sato, Takeshi; Ishikawa, Kenichi L; Burgdörfer, Joachim
2016-01-01
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger systems. In this paper we present a fully three-dimensional implementation of the time-dependent two-particle reduced density matrix (TD-2RDM) method for many-electron atoms. We benchmark this approach by a comparison with multi-configurational time-dependent Hartree-Fock (MCTDHF) results for the harmonic spectra of beryllium and neon. We show that the TD-2RDM is very well-suited to describe the non-linear atomic response and to reveal the influence of electron-correlation effects.
Growth of a Pt film on non-reduced ceria: a density functional theory study.
Loffreda, David; Delbecq, Françoise
2012-01-28
The growth of platinum on non-reduced CeO(2) (111) surface is studied by means of calculations based on the density functional theory. Particles of increasing size are formed on the oxide surface by incorporating the platinum atoms one by one until multilayer films are obtained. The main conclusion is that platinum atoms tend to maximize the number of metallic bonds and to approach the situation of the bulk, hence preferring films to particles, particles to isolated atoms, and a three-dimensional growth to a two-dimensional one. The supported particles and the films exhibit a contraction of the Pt-Pt distances, with respect to those of the Pt bulk, in order to match the ceria lattice. The density of states projected on the film surface platinum atoms shows important differences in shape and energy (lower d-band center) compared to the Pt(111) reference surface, which could be the major reason for the observed changes in catalytic reactivity when deposited particles are compared with single crystal surfaces.
Energy Technology Data Exchange (ETDEWEB)
Serizawa, H.; Kawahito, Y.; Katayama, S. [Osaka Univ., Joining and Welding research Institute, Ibaraki (Japan); Ogiwara, H.; Tanigawa, H. [Japan Atomic Energy Agency, Ibaraki-ken (Japan)
2007-07-01
Full text of publication follows: Reduced activation ferritic/martensitic steels (RAFMs) are recognized as the primary candidate structural materials for fusion blanket systems as it has been developed based on massive industrial experience of ferritic/martensitic steel replacing Mo and Nb of high chromium heat resistant martensitic steels (such as modified 9Cr-1Mo) with W and Ta, respectively. As one of RAFMS, F82H, which has been developed and studied in Japan, is designed with emphasis on high temperature property and weldablility, and was provided and evaluated in various countries as a part of the collaboration of IEA fusion materials development. Although F82H is the well perceived RAFM as ITER Test Blanket Module (TBM) structural material, the weldability was proved though TIG, EB and YAG laser weld tests using only 15 and 25 mm thickness plate. In order to reduce the welding distortion, the residual stress and the area of the heat affected zone, it is necessary to decrease the total heat input under the welding. Recently, as a result of R and D efforts about the sources of laser beam, a high-power fiber laser beam has been developed as one of the desirable heat sources for high-speed and deep-penetration welding. Since the power density of the fiber laser beam is very large, it is possible to increase the welding speed more than 10 m/min. So, in this study, the weldability of 1.5 mm thickness F82H plate and pipe was examined by using a ultra power density fiber laser, in order to reveal the excellent weldability of F82H. As a basic study of the butt welding between 1.5 mm plate and 1.5 mm thickness pipe with 11 mm outer diameter, the focus position, the beam position and the laser power were varied using 25 mm square plate and 25 mm length pipe. Then, by using the fiber laser with 1.1 MW/mm{sup 2} peak power density under the appropriate welding condition obtained from the basic study, a full penetrated weld bead with narrow width was formed in the butt
Premature hair greying may predict reduced bone mineral density in Graves' disease.
LENUS (Irish Health Repository)
Leary, A C
2012-02-03
BACKGROUND: Premature hair greying has been associated with low bone mineral density (BMD), and it may be more frequent in Graves\\' disease. AIMS: To determine whether premature greying is associated with reduced BMD in women with Graves\\' disease and in control women, and to examine whether premature greying is more common in Graves\\' disease. METHODS: Premature greying (> 50% grey by 40 years) and BMD were determined in 44 women with a history of Graves\\' disease and 133 female controls referred for routine BMD measurement. Exclusion criteria included diseases or drugs known to affect BMD. RESULTS: Mean Z and T scores at the lumbar spine were significantly lower (P < 0.04) in subjects with premature greying than in those not prematurely grey among women with Graves\\' disease, but not among control women. Multiple regression confirmed this difference between Graves\\' and control women (P = 0.041). There were no differences at other measurement sites. Of Graves\\' patients, 36% were prematurely grey compared with 25% of control women (P = 0.14). CONCLUSION: Premature greying may be a weak marker for reduced BMD in women with a history of Graves\\' disease, but it is not a marker in normal women.
Dimensionality effect on two-electron energy spectrum: A fractional-dimension-based formulation
Energy Technology Data Exchange (ETDEWEB)
Correa, R.; Gutiérrez, W.; Mikhailov, I. [Escuela de Física, Universidad Industrial de Santander, A.A. 678, Bucaramanga (Colombia); Fulla, M.R. [Escuela de Física, Universidad Nacional de Colombia, A.A. 3840, Medellín (Colombia); Marín, J.H., E-mail: jhmarin@unal.edu.co [Escuela de Física, Universidad Nacional de Colombia, A.A. 3840, Medellín (Colombia)
2015-07-17
We analyze the spectrum of two-electron quantum dot with anisotropic parabolic confinement by using the fractional-dimension formulation which allows us to reduce the two-particle problem to two equations for independent particles in an effective space with variable dimension, ranging between two and three for ellipsoidal-shaped quantum dots and between one and two for elliptical-shaped quantum disks. The dependencies of energy levels on the heterostructure sizes for quantum dots, disks and wires are presented. - Highlights: • We report the two-electron eigenenergies in a quantum dot with anisotropic parabolic confinement. • Our model is versatile enough to consider changes in the dimension space from 3 to 2 and 2 to 1. • The two-electron structure is calculated in integer and fractional dimensional spaces. • The two-electron energy structure is sensitive to the quantum dot size and morphology changes. • The electron–electron Coulomb interaction is strongly dependent on the space dimensionality.
Combining enhanced biomass density with reduced lignin level for improved forage quality.
Gallego-Giraldo, Lina; Shadle, Gail; Shen, Hui; Barros-Rios, Jaime; Fresquet Corrales, Sandra; Wang, Huanzhong; Dixon, Richard A
2016-03-01
To generate a forage crop with increased biomass density that retains forage quality, we have genetically transformed lines of alfalfa (Medicago sativa L.) expressing antisense constructs targeting two different lignin pathway biosynthetic genes with a construct for down-regulation of a WRKY family transcription factor that acts as a repressor of secondary cell wall formation in pith tissues. Plants with low-level expression of the WRKY dominant repressor construct produced lignified cell walls in pith tissues and exhibited enhanced biomass and biomass density, with an increase in total sugars in the cell wall fraction; however, lines with high expression of the WRKY dominant repressor construct exhibited a very different phenotype, with loss of interfascicular fibres associated with repression of the NST1 transcription factor. This latter phenotype was not observed in transgenic lines in which the WRKY transcription factor was down-regulated by RNA interference. Enhanced and/or ectopic deposition of secondary cell walls was also seen in corn and switchgrass expressing WRKY dominant repressor constructs, with enhanced biomass in corn but reduced biomass in switchgrass. Neutral detergent fibre digestibility was not impacted by WRKY expression in corn. Cell walls from WRKY-DR-expressing alfalfa plants with enhanced secondary cell wall formation exhibited increased sugar release efficiency, and WRKY dominant repressor expression further increased sugar release in alfalfa down-regulated in the COMT, but not the HCT, genes of lignin biosynthesis. These results suggest that significant enhancements in forage biomass and quality can be achieved through engineering WRKY transcription factors in both monocots and dicots. © 2015 Society for Experimental Biology, Association of Applied Biologists and John Wiley & Sons Ltd.
Reducing SAR in parallel excitation using variable-density spirals: a simulation-based study.
Liu, Yinan; Feng, Ke; McDougall, Mary P; Wright, Steven M; Ji, Jim
2008-10-01
Parallel excitation using multiple transmit channels has emerged as an effective method to shorten multidimensional spatially selective radiofrequency (RF) pulses, which have a number of important applications, including B1 field inhomogeneity correction in high-field MRI. The specific absorption rate (SAR) is a primary concern in high-field MRI, where wavelength effects can lead to local peaks in SAR. In parallel excitation, the subjects are exposed to RF pulses from multiple coils, which makes the SAR problem more complex to analyze, yet potentially enables greater freedom in designing RF pulses with lower SAR. Parallel-excitation techniques typically employ either Cartesian or constant-density (CD) spiral trajectories. In this article, variable-density (VD) spiral trajectories are explored as a means for SAR reduction in parallel-excitation pulse design. Numerical simulations were conducted to study the effects of CD and VD spirals on parallel excitation. Specifically, the electromagnetic fields of a four-channel transmit head coil with a three-dimensional head model at 4.7 T were simulated using a finite-difference time domain method. The parallel RF pulses were designed and the resulting excitation patterns were generated using a Bloch simulator. The SAR distributions due to CD and VD spirals were evaluated quantitatively. The simulation results show that, for the same pulse duration, parallel excitation with VD spirals can achieve a lower SAR compared to CD spirals for parallel excitation. VD spirals also resulted in reduced artifact power in the excitation patterns. This gain came with slight, but noticeable, degrading of the spatial resolution of the resulting excitation patterns.
Funamoto, Masafumi; Sunagawa, Yoichi; Katanasaka, Yasufumi; Miyazaki, Yusuke; Imaizumi, Atsushi; Kakeya, Hideaki; Yamakage, Hajime; Satoh-Asahara, Noriko; Komiyama, Maki; Wada, Hiromichi; Hasegawa, Koji; Morimoto, Tatsuya
2016-01-01
Purpose COPD is mainly caused by tobacco smoking and is associated with a high frequency of coronary artery disease. There is growing recognition that the inflammation in COPD is not only confined to the lungs but also involves the systemic circulation and can impact nonpulmonary organs, including blood vessels. α1-antitrypsin–low-density lipoprotein (AT-LDL) complex is an oxidatively modified LDL that accelerates atherosclerosis. Curcumin, one of the best-investigated natural products, is a powerful antioxidant. However, the effects of curcumin on AT-LDL remain unknown. We hypothesized that Theracurmin®, a highly absorptive curcumin with improved bioavailability using a drug delivery system, ameliorates the inflammatory status in subjects with mild COPD. Patients and methods This is a randomized, double-blind, parallel-group study. Subjects with stages I–II COPD according to the Japanese Respiratory Society criteria were randomly assigned to receive 90 mg Theracurmin® or placebo twice a day for 24 weeks, and changes in inflammatory parameters were evaluated. Results There were no differences between the Theracurmin® and placebo groups in terms of age, male/female ratio, or body mass index in 39 evaluable subjects. The percent changes in blood pressure and hemoglobin A1c and LDL-cholesterol, triglyceride, or high-density lipoprotein-cholesterol levels after treatment were similar for the two groups. However, the percent change in the AT-LDL level was significantly (P=0.020) lower in the Theracurmin® group compared with the placebo group. Conclusion Theracurmin® reduced levels of atherosclerotic AT-LDL, which may lead to the prevention of future cardiovascular events in mild COPD subjects. PMID:27616885
CMS: Simulated Higgs to two jets and two electrons
1997-01-01
This track is an example of simulated data modelled for the CMS detector on the Large Hadron Collider (LHC) at CERN, which will begin taking data in 2008. Here a Higgs boson is produced which decays into two jets of hadrons and two electrons. The lines represent the possible paths of particles produced by the proton-proton collision in the detector while the energy these particles deposit is shown in blue.
Quantum Transport in Solids: Two-Electron Processes.
1995-06-01
The central objective of this research program has been to study theoretically the underlying principles of quantum transport in solids. The area of...research investigated has emphasized the understanding of two electron processes in quantum transport . The problems have been treated analytically to...the extent possible through the use of dynamical localized Wannier functions. These results have been and are being incorporated in a full quantum
Institute of Scientific and Technical Information of China (English)
Mohammad Arabi; Mehdi Faezipour; Heydar Gholizadeh
2011-01-01
Density and resin content are two factors that have a significant effect on the production cost of wood composite.However,particle size affects resin content and density,which suggests that the interaction of these three factors can be manipulated to reduce the board density and resin content of particleboard without adversely influencing its mechai cal properties.Some mathematical functional forms based on resin content,board density and slenderness ratio were regressed and an appropriate form was chosen.According to analysis of the results using SHAZAM 9 software,the exponential function best fit the experimental data.Finally,"indifference curves" of mechanical properties were illustrated and analyzed.The results indicated that negative effects of density or resin content reduction on mechanical properties could be compensated for by controlling particles' slenderness ratio.Interestingly,increases in slenderness ratio compensated for the negative effects of decreases in resin content or board density on module of rupture (MOR) and module of elasticity (MOE).Moreover,this "compensation ratio" intensified as resin content or density decreased and/or as the MOR or MOE increased.On the other hand,reduction in slenderness ratio indicated a complementary effect on reducing internal bond (IB) strength,a result of decresses in resin content or density.Moreover,this "complementary ratio" was intensified as resin content or density decreased and/or as IB strength increased.
Dissipative two-electron transfer: A numerical renormalization group study
Tornow, Sabine; Bulla, Ralf; Anders, Frithjof B.; Nitzan, Abraham
2008-07-01
We investigate nonequilibrium two-electron transfer in a model redox system represented by a two-site extended Hubbard model and embedded in a dissipative environment. The influence of the electron-electron interactions and the coupling to a dissipative bosonic bath on the electron transfer is studied in different temperature regimes. At high temperatures, Marcus transfer rates are evaluated, and at low temperatures, we calculate equilibrium and nonequilibrium population probabilities of the donor and acceptor with the nonperturbative numerical renormalization group approach. We obtain the nonequilibrium dynamics of the system prepared in an initial state of two electrons at the donor site and identify conditions under which the electron transfer involves one concerted two-electron step or two sequential single-electron steps. The rates of the sequential transfer depend nonmonotonically on the difference between the intersite and on-site Coulomb interaction, which become renormalized in the presence of the bosonic bath. If this difference is much larger than the hopping matrix element, the temperature as well as the reorganization energy, simultaneous transfer of both electrons between donor and acceptor can be observed.
A resprouter herb reduces negative density-dependent effects among neighboring seeders after fire
Raventós, José; Wiegand, Thorsten; Maestre, Fernando T.; de Luis, Martín
2012-01-01
Plant communities are often composed of species belonging to different functional groups, but relatively few studies to date have explicitly linked their spatial structure to the outcome of the interaction among them. We investigated if mortality of seeder species during their establishment after fire is influenced by the proximity of the resprouter herb Brachypodium retusum. The study was conducted in a Mediterranean shrubland (00°39' W; 38°43' N), 40 km northwest of Alicante (Spain) with Ulex parviflorus, Cistus albidus, Helianthemum marifolium, and Ononis fruticosa as dominant obligate seeder species and a herbaceous layer is dominated by the resprouter B. retusum. We followed the fate of mapped seedlings and the biomass of B. retusum one, two, three and nine years after an experimental fire. We used point pattern analyses to evaluate the spatial pattern of mortality of seeder species at these years in relation to the biomass of B. retusum. We hypothesize that B. retusum may initially have a positive impact on seeder survival. We implemented this hypothesis as a point process model that maintains the overall number of dead seeder plants, but seeder survival varied proportionally to the biomass of B. retusum in its neighborhood. We then contrasted this hypothesis with a previous analysis based on a random mortality hypothesis. Our data were consistent with the hypothesis that proximity of B. retusum reduced the mortality of seeder plants at their establishment phase (i.e., 2 yrs after fire). However, we found no evidence that B. retusum influenced seeder mortality when plants grow to maturity. We also found that, under the more stressful conditions (fire + erosion scenario), B. retusum had a lower impact on the performance of seeder species. Our results suggest that B. retusum may reduce negative density-dependent effects among neighboring seeder plants during the first years after fire.
Reduced Bone Mineral Density in Children with Screening-detected Celiac Disease.
Björck, Sara; Brundin, Charlotte; Karlsson, Magnus; Agardh, Daniel
2017-03-17
To assess if bone mass and metabolism are impaired in genetically at risk children with screening-detected celiac disease. Included were 71 children with screening-detected celiac disease diagnosed at 10.0 ± 0.7 (mean ± SD) years and 142 matched controls as well as 30 children with screening-detected celiac disease diagnosed at 3.3 ± 0.4 years of age presently on a gluten-free diet for 6.9 ± 1.1 years and 60 matched controls. All participants were assessed for bone mineral density (BMD) of total body and spine by Dual X-ray absorptiometry, serum 25(OH) vitamin D3, parathyroid hormone (PTH), IL-1β, IL-2, IL-4, IL-5, IL-6, IL-8, IL-10, IL-12p70, IL-13, IL-15, IFNγ, and TNFα. At diagnosis, screening-detected celiac disease children as compared to controls had a mean -0,03 g/cm reduced BMD of both total body and spine (p = 0.009 and p = 0.005 respectively), a mean -11.4 nmol/L lower level of 25(OH) vitamin D3 (p celiac disease as compared to controls (p celiac disease have reduced BMD, lower levels of vitamin D3, higher levels of PTH and signs of systemic inflammation compared with controls. These differences were not found in celiac disease children on a gluten-free diet, indicating that children with screening-detected celiac disease benefit from an early diagnosis and treatment.
Alon, Ofir E.
2017-07-01
A mixture of two kinds of identical bosons, species 1 with N 1 bosons of mass m 1 and species 2 with N 2 bosons of mass m 2, held in a harmonic potential of frequency ω and interacting by harmonic intra-species and inter-species particle-particle interactions of strengths λ1 , λ2 , and λ12 is discussed. This is an exactly-solvable model of a generic mixture of trapped interacting bosons which allows one to investigate and determine analytically properties of interest. To start, closed form expressions for the frequencies, ground-state energy, and wave-function of the mixture are obtained and briefly analyzed as a function of the masses, numbers of particles, and strengths and signs of interactions. To prove Bose-Einstein condensation of the mixture three steps are needed. First, we integrate the all-particle density matrix, employing a four-parameter matrix-recurrence relations, down to the lowest-order intra-species and inter-species reduced density matrices of the mixture. Second, the coupled Gross-Pitaevskii (mean-field) equations of the mixture are solved analytically. Third, we analyze the mixture’s reduced density matrices in the limit of an infinite number of particles of both species 1 and 2 (when the interaction parameters, i.e. the products of the number of particles times the intra-species and inter-species interaction strengths, are held fixed) and prove that: (i) both species 1 and 2 are 100% condensed; (ii) the inter-species reduced density matrix per particle is separable and given by the product of the intra-species reduced density matrices per particle; and (iii) the mixture’s energy per particle, and reduced density matrices and densities per particle all coincide with the Gross-Pitaevskii quantities. Finally, when the infinite-particle limit is taken with respect to, say, species 1 only (with interaction parameters held fixed) we prove that: (iv) only species 1 is 100% condensed and its reduced density matrix and density per particle, as
Kumar, Santosh; Schelling, Patrick K
2006-11-28
We study the structure and energetics of water molecules adsorbed at ceria (111) surfaces for 0.5 and 1.0 ML coverages using density functional theory. The results of this study provide a theoretical framework for interpreting recent experimental results on the redox properties of water at ceria (111) surfaces. In particular, we have computed the structure and energetics of various absorption geometries at the stoichiometric ceria (111) surface. We find that single hydrogen bonds between the water and the oxide surface are favored in all cases. At stoichiometric surfaces, the water adsorption energy depends rather weakly on coverage. We predict that the observed coverage dependence of the water adsorption energy at stoichiometric surfaces is likely the result of dipole-dipole interactions between adsorbed water molecules. When oxygen vacancies are introduced in various surface layers, water molecules are attracted more strongly to the surface. We find that it is very slightly energetically favorable for adsorbed water to oxidized the reduced (111) surface with the evolution of H(2). In the event that water does not oxidize the surface, we predict that the effective attractive water-vacancy interaction will result in a significant enhancement of the vacancy concentration at the surface in agreement with experimental observations. Finally, we present our results in the context of recent experimental and theoretical studies of vacancy clustering at the (111) ceria surface.
Physical origins of ruled surfaces on the reduced density matrices geometry
Chen, Ji-Yao; Ji, Zhengfeng; Liu, Zheng-Xin; Qi, Xiaofei; Yu, Nengkun; Zeng, Bei; Zhou, Duanlu
2017-02-01
The reduced density matrices (RDMs) of many-body quantum states form a convex set. The boundary of low dimensional projections of this convex set may exhibit nontrivial geometry such as ruled surfaces. In this paper, we study the physical origins of these ruled surfaces for bosonic systems. The emergence of ruled surfaces was recently proposed as signatures of symmetry-breaking phase. We show that, apart from being signatures of symmetry-breaking, ruled surfaces can also be the consequence of gapless quantum systems by demonstrating an explicit example in terms of a two-mode Ising model. Our analysis was largely simplified by the quantum de Finetti's theorem—in the limit of large system size, these RDMs are the convex set of all the symmetric separable states. To distinguish ruled surfaces originated from gapless systems from those caused by symmetry-breaking, we propose to use the finite size scaling method for the corresponding geometry. This method is then applied to the two-mode XY model, successfully identifying a ruled surface as the consequence of gapless systems.
Reduced-density-matrix spectrum and block entropy of permutationally invariant many-body systems.
Salerno, Mario; Popkov, Vladislav
2010-07-01
Spectral properties of the reduced density matrix (RDM) of permutational invariant quantum many-body systems are investigated. The RDM block diagonalization which accounts for all symmetries of the Hamiltonian is achieved. The analytical expression of the RDM spectrum is provided for arbitrary parameters and rigorously proved in the thermodynamical limit. The existence of several sum rules and recurrence relations among RDM eigenvalues is also demonstrated and the distribution function of RDM eigenvalues (including degeneracies) characterized. In particular, we prove that the distribution function approaches a two-dimensional Gaussian in the limit of large subsystem sizes n>1. As a physical application we discuss the von Neumann entropy (VNE) of a block of size n for a system of hard-core bosons on a complete graph, as a function of n and of the temperature T. The occurrence of a crossover of VNE from purely logarithmic behavior at T=0 to a purely linear behavior in n for T≥Tc, is demonstrated.
Jaworske, D. A.; Degroh, K. K.; Podojil, G.; Mccollum, T.; Anzic, J.
1992-01-01
Pinholes or other defect sites in a protective oxide coating provide pathways for atomic oxygen in low Earth orbit to reach underlying material. One concept for enhancing the lifetime of materials in low Earth orbits is to apply a leveling coating to the material prior to applying any reflective and protective coatings. Using a surface tension leveling coating concept, a low viscosity epoxy was applied to the surface of several composite coupons. A protective layer of 1000 A of SiO2 was deposited on top of the leveling coating, and the coupons were exposed to an atomic oxygen environment in a plasma asher. Pinhole populations per unit area were estimated by counting the number of undercut sites observed by scanning electron microscopy. Defect density values of 180,000 defects/sq cm were reduced to about 1000 defects/sq cm as a result of the applied leveling coating. These improvements occur at a mass penalty of about 2.5 mg/sq cm.
Directory of Open Access Journals (Sweden)
Funamoto M
2016-08-01
and hemoglobin A1c and LDL-cholesterol, triglyceride, or high-density lipoprotein-cholesterol levels after treatment were similar for the two groups. However, the percent change in the AT-LDL level was significantly (P=0.020 lower in the Theracurmin® group compared with the placebo group.Conclusion: Theracurmin® reduced levels of atherosclerotic AT-LDL, which may lead to the prevention of future cardiovascular events in mild COPD subjects. Keywords: curcumin, AT-LDL, COPD, atherosclerosis
Energy Technology Data Exchange (ETDEWEB)
Appel, H.
2007-05-15
In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the
Dental malocclusion is associated with reduced systemic bone mineral density in adolescents.
Konstantynowicz, Jerzy; Sierpinska, Teresa; Kaczmarski, Maciej; Piotrowska-Jastrzebska, Janina; Golebiewska, Maria
2007-01-01
There is no published data about associations between the state of dentition and bone mass in adolescents. The objective of this study was to investigate whether the prevalence of caries and dental malocclusion is associated with bone mass during growth. In 123 healthy Caucasian subjects (72 males, 51 females) aged 14-18 yr, DMFT figures (decayed teeth, missing teeth, filled teeth) and presence of malocclusion, according to Angle classification, were determined. Participants completed a questionnaire regarding dental hygiene, physical activity level, and consumption of sweets. Anthropometry and pubertal stages were examined. Bone mineral density (BMD) was examined using dual energy X-ray absorptiometry (DXA) in the total body, head, and lumbar spine. No association was found between DMFT (mean+/-SD: 8.33+/-3.9) and BMD or Z-scores for BMD. Malocclusion was found in 49 subjects (39.8%) and was more prevalent in females than males. Malocclusion was associated with lower total BMD independently of body size (p=0.001; Z-scores: -0.21+/-0.27 vs +0.33+/-0.17; p=0.1) in males (but not females), producing odds ratio 1.6 (95% confidence interval: 1.09-2.34%; p=0.02). Head BMD was also lower in the males with malocclusion than in those without (p=0.004). Neither caries nor the tooth loss appear to be associated with BMD during growth. Boys with malocclusion are at higher risk of reduced BMD. This suggests that inadequate bone mass accrual in males coexists with impaired growth of the masticatory system in childhood and adolescence, however, the causal pathway is unknown. Factors that produce malocclusion may also affect bone mass or size but further prospective studies are needed to evaluate the relationship.
Directory of Open Access Journals (Sweden)
Ingrid Gomez
Full Text Available Varicose veins are elongated and dilated saphenous veins. Despite the high prevalence of this disease, its pathogenesis remains unclear.In this study, we investigated the control of matrix metalloproteinases (MMPs expression by prostaglandin (PGE₂ during the vascular wall remodeling of human varicose veins.Varicose (small (SDv and large diameter (LDv and healthy saphenous veins (SV were obtained after surgery. Microsomal and cytosolic PGE-synthases (mPGES and cPGES protein and mRNA responsible for PGE₂ metabolism were analyzed in all veins. cPGES protein was absent while its mRNA was weakly expressed. mPGES-2 expression was similar in the different saphenous veins. mPGES-1 mRNA and protein were detected in healthy veins and a significant decrease was found in LDv. Additionally, 15-hydroxyprostaglandin dehydrogenase (15-PGDH, responsible for PGE₂ degradation, was over-expressed in varicose veins. These variations in mPGES-1 and 15-PGDH density account for the decreased PGE₂ level observed in varicose veins. Furthermore, a significant decrease in PGE₂ receptor (EP4 levels was also found in SDv and LDv. Active MMP-1 and total MMP-2 concentrations were significantly decreased in varicose veins while the tissue inhibitors of metalloproteinases (TIMP -1 and -2, were significantly increased, probably explaining the increased collagen content found in LDv. Finally, the MMP/TIMP ratio is restored by exogenous PGE₂ in varicose veins and reduced in presence of an EP4 receptor antagonist in healthy veins.In conclusion, PGE₂ could be responsible for the vascular wall thickening in human varicose veins. This mechanism could be protective, strengthening the vascular wall in order to counteract venous stasis.
Fourier transform technique in variational treatment of two-electron parabolic quantum dot
Institute of Scientific and Technical Information of China (English)
S.(S)akiro(g)lu; A.Yildiz; (U).Dogan; K.Akgüng(o)r; H.Epik; Y.Ergün; H.Sarl; I.S(o)kmen
2009-01-01
In this work,we propose an efficient method of reducing the computational effort of variational calculation with a Hylleraas-like trial wavefunction.The method consists of introducing integral transforms for the terms as r12k exp (-λr12)which provide the calculation of the expectation value of energy and the relevant matrix elements to be done analytically over single-electron coordinates instead of Hylleraas coordinates.We have used this method to calculate the ground state energy of a two-electron system in a spherical dot and a disk-like quantum dot separately.Under parabolic confinement potential and within effective mass approximation size and shape effects of quantum dots on the ground state energy of two electrons have been investigated.The calculation shows that our results even with a small number of basis states axe in good agreement with previous theoretical results.
Dynamics of two-electron excitations in helium
Energy Technology Data Exchange (ETDEWEB)
Caldwell, C.D.; Menzel, A.; Frigo, S.P. [Univ. of Central Florida, Orlando, FL (United States)] [and others
1997-04-01
Excitation of both electrons in helium offers a unique window for studying electron correlation at the most basic level in an atom in which these two electrons and the nucleus form a three-body system. The authors utilized the first light available at the U-8 undulator-SGM monochromator beamline to investigate the dynamic parameters, partial cross sections, differential cross sections, and photoelectron angular distribution parameters ({beta}), with a high resolving power for the photon beam and at the highly differential level afforded by the use of their electron spectrometer. In parallel, they carried out detailed calculations of the relevant properties by a theoretical approach that is based on the hyperspherical close-coupling method. Partial photoionization cross sections {sigma}{sub n}, and photoelectron angular distributions {beta}{sub n} were measured for all possible final ionic states He{sup +}(n) in the region of the double excitations N(K,T){sup A} up to the N=5 threshold. At a photon energy bandpass of 12 meV below the thresholds N=3, 4, and 5, this level of differentiation offers the most critical assessment of the dynamics of the two-electron excitations to date. The experimental data were seen to be very well described by the most advanced theoretical calculations.
Han, Ping; Xu, Rui-Xue; Li, Baiqing; Xu, Jian; Cui, Ping; Mo, Yan; Yan, Yijing
2006-06-15
A nonperturbative electron transfer rate theory is developed on the basis of reduced density matrix dynamics, which can be evaluated readily for the Debye solvent model without further approximation. Not only does it recover for reaction rates the celebrated Marcus' inversion and Kramers' turnover behaviors, but the present theory also predicts reaction thermodynamics, such as equilibrium Gibbs free energy and entropy, some interesting solvent-dependent features that are calling for experimental verification. Moreover, a continued fraction Green's function formalism is also constructed, which can be used together with the Dyson equation technique for efficient evaluation of nonperturbative reduced density matrix dynamics.
Brics, M
2013-01-01
Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We propose a method based on natural orbitals, i.e., the eigenfunctions of the one-body reduced density matrix, that is almost as inexpensive numerically as adiabatic TDDFT, but which is capable of describing correlated phenomena such as doubly excited states, autoionization, Fano profiles in the photoelectron spectra, and strong-field ionization in general. Equations of motion (EOM) for natural orbitals and their occupation numbers have been derived earlier. We show that by using renormalized natural orbitals (RNO) both can be combined into one equation governed by a hermitian effective Hamiltonian. We specialize on the two-electron spin-singlet system, known as being a "worst case" testing ground for TDDFT, and employ the widely used, numerically exactly solvable, one-dimens...
Brics, M; Bauer, D
2016-01-01
Recently introduced time-dependent renormalized-natural-orbital theory (TDRNOT) is based on the equations of motion for the so-called natural orbitals, i.e., the eigenfunctions of the one-body reduced density matrix. Exact TDRNOT can be formulated for any time-dependent two-electron system in either spin configuration. In this paper, the method is tested against high-order harmonic generation (HHG) and Fano profiles in absorption spectra with the help of a numerically exactly solvable one-dimensional model He atom, starting from the spin-singlet ground state. Such benchmarks are challenging because Fano profiles originate from transitions involving autoionizing states, and HHG is a strong-field phenomenon well beyond linear response. TDRNOT with just one natural orbital per spin in the helium spin-singlet case is equivalent to time-dependent Hartree-Fock or time-dependent density functional theory (TDDFT) in exact exchange-only approximation. It is not unexpected that TDDFT fails in reproducing Fano profiles ...
DEFF Research Database (Denmark)
Lue, Bena-Marie; Nielsen, Nina Skall; Jacobsen, Charlotte;
2010-01-01
rutin compounds exhibited decreased reducing power and metal chelating abilities as compared to rutin. Conversely, investigations on the oxidation of human low density lipoprotein (LDL) revealed that rutin laurate was most effective in inhibiting oxidation by prolonging LDL lag time for an in vitro...
Pietras, Cynthia J.; Brandt, Andrew E.; Searcy, Gabriel D.
2010-01-01
An experiment with adult humans investigated the effects of response-contingent money loss (response-cost punishment) on monetary-reinforced responding. A yoked-control procedure was used to separate the effects on responding of the response-cost contingency from the effects of reduced reinforcement density. Eight adults pressed buttons for money…
Magnetic alteration of entanglement in two-electron quantum dots
Simonovic, N S
2015-01-01
Quantum entanglement is analyzed thoroughly in the case of the ground and lowest states of two-electron axially symmetric quantum dots under a perpendicular magnetic field. The individual-particle and the center-of-mass representations are used to study the entanglement variation at the transition from interacting to noninteracting particle regimes. The mechanism of symmetry breaking due to the interaction, that results in the states with symmetries related to the later representation only, being entangled even at the vanishing interaction, is discussed. The analytical expression for the entanglement measure based on the linear entropy is derived in the limit of noninteracting electrons. It reproduces remarkably well the numerical results for the lowest states with the magnetic quantum number M>2 in the interacting regime. It is found that the entanglement of the ground state is a discontinuous function of the field strength. A method to estimate the entanglement of the ground state, characterized by the quan...
Frustrated double ionization in two-electron triatomic molecules
Chen, A.; Price, H.; Staudte, A.; Emmanouilidou, A.
2016-10-01
Using a semiclassical model, we investigate frustrated double ionization (FDI) in D3+ , a two-electron triatomic molecule, when driven by an intense, linearly polarized, near-infrared (800 nm) laser field. We compute the kinetic energy release of the nuclei and find a good agreement between experiment and our model. We explore the two pathways of FDI and show that, with increasing field strength, over-the-barrier ionization overtakes tunnel ionization as the underlying mechanism of FDI. Moreover, we compute the angular distribution of the ion fragments for FDI and identify a feature that can potentially be observed experimentally and is a signature of only one of the two pathways of FDI.
Frustrated double ionization in two-electron triatomic molecules
Chen, A; Staudte, A; Emmanouilidou, A
2016-01-01
Using a semi-classical model, we investigate frustrated double ionization (FDI) in $\\mathrm{D_3^+}$, a two-electron triatomic molecule, when driven by an intense, linearly polarized, near-infrared (800 nm) laser field. We do so using a semi-classical model. We find a good agreement between experiment and our model. We explore the two pathways of FDI and show that, with increasing field strength, over-the-barrier ionization overtakes tunnel ionization as the underlying mechanism of FDI. Moreover, we compute the angular distribution of the ion fragments for FDI and identify a feature that can be observed experimentally and that is a signature of only one of the two pathways of FDI.
Reduced Neurite Density in Neuronal Cell Cultures Exposed to Serum of Patients with Bipolar Disorder
Wollenhaupt-Aguiar, Bianca; Pfaffenseller, Bianca; Chagas, Vinicius de Saraiva; Castro, Mauro A A; Passos, Ives Cavalcante; Kauer-Sant’Anna, Márcia; Kapczinski, Flavio
2016-01-01
Background: Increased inflammatory markers and oxidative stress have been reported in serum among patients with bipolar disorder (BD). The aim of this study is to assess whether biochemical changes in the serum of patients induces neurotoxicity in neuronal cell cultures. Methods: We challenged the retinoic acid-differentiated human neuroblastoma SH-SY5Y cells with the serum of BD patients at early and late stages of illness and assessed neurite density and cell viability as neurotoxic endpoints. Results: Decreased neurite density was found in neurons treated with the serum of patients, mostly patients at late stages of illness. Also, neurons challenged with the serum of late-stage patients showed a significant decrease in cell viability. Conclusions: Our findings showed that the serum of patients with bipolar disorder induced a decrease in neurite density and cell viability in neuronal cultures. PMID:27207915
Nonrelativistic structure calculations of two-electron ions in a strongly coupled plasma environment
Energy Technology Data Exchange (ETDEWEB)
Bhattacharyya, S.; Saha, J. K.; Mukherjee, T. K.
2015-04-01
In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with the Linac coherent light source (LCLS) x-ray free electron laser (FEL) and the Orion laser has been addressed. In both kinds of experiments, heliumlike and hydrogenlike spectral lines are used for plasma diagnostics. However, there exist no precise theoretical calculations for He-like ions within a dense plasma environment. The strong need for an accurate theoretical estimate for spectral properties of He-like ions in a strongly coupled plasma environment leads us to perform ab initio calculations in the framework of the Rayleigh-Ritz variation principle in Hylleraas coordinates where an ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with an extended basis inside a finite domain is presented here. The present values of electron densities corresponding to the disappearance of different spectral lines obtained within the framework of an ion-sphere potential show excellent agreement with Orion laser experiments in Al plasma and with recent theories. Moreover, this method is extended to predict the critical plasma densities at which the spectral lines of H-like and He-like carbon and argon ions disappear. Incidental degeneracy and level-crossing phenomena are being reported for two-electron ions embedded in strongly coupled plasma. Thermodynamic pressure experienced by the ions in their respective ground states inside the ion spheres is also reported.
Energy Technology Data Exchange (ETDEWEB)
L. Whinnery; S. Goods; B. Even
2000-08-01
This study was initiated to produce a low-density centering medium for use in experiments investigating the response of materials to shock-loading. While the main drivers for material selection were homogeneity, dimensional stability, performance and cost, other secondary requirements included fine cell size, the ability to manufacture 5--10 cm-sized parts and an extremely compressed development time. The authors chose a non-traditional methodology using a hollow, expandable, polymeric microballoon material system called Expancel{reg_sign}. These microballoons are made from a copolymer of polyacrylonitrile (PAN) and polymethacrylonitrile (PMAN) and use iso-pentane as the blowing agent. The average diameter (by volume) of the unexpanded powder is approximately 13 {micro}m, while the average of the expanded powder is 35--55 {micro}m, with a few large microballoons approaching 150--200 p.m. A processing method was developed that established a pre-mixed combination of unexpanded and expanded Expancel at a ratio such that the tap (or vibration) density of the mixed powders was the same as that desired of the final part. Upon heating above the tack temperature of the polymer, this zero-rise approach allowed only expansion of the unexpanded powder to fill the interstices between the pre-expanded balloons. The mechanical action of the expanding powder combined with the elevated processing temperature yielded flee-standing and mechanically robust parts. Although mechanical properties of these foams were not a key performance requirement, the data allowed for the determination of the best temperature to heat the samples. Processing the foam at higher temperatures enhanced both modulus and strength. The maximum allowable temperature was limited by dimensional stability and shrinkback considerations. Tomographic analysis of foam billets revealed very flat density profiles. Parts of any density between the low density expanded powder (approximately 0.013 g/cm{sup 3}) and the
Positive Celiac Disease Serology and Reduced Bone Mineral Density in Adult Women
Directory of Open Access Journals (Sweden)
Donald R Duerksen
2010-01-01
Full Text Available BACKGROUND: Low bone density and osteoporosis have been demonstrated in celiac disease populations in Europe, South America and the United States. Serological testing with tissue transglutaminase (TTG and immunoglobulin A endomysial (EMA antibodies is highly specific for celiac disease, while antigliadin antibody (AGA testing is less specific.
Exercise-induced rib stress fractures: influence of reduced bone mineral density
DEFF Research Database (Denmark)
Vinther, Anders; Kanstrup, Inge-Lis; Christiansen, Erik;
2005-01-01
Exercise-induced rib stress fractures have been reported frequently in elite rowers during the past decade. The etiology of rib stress fractures is unclear, but low bone mineral density (BMD) has been suggested to be a potential risk factor for stress fractures in weight-bearing bones. The present...... study investigated BMD in seven Danish national team rowers with previous rib stress fracture (RSF) and 7 controls (C) matched for gender, age, height, weight and training experience. Total body scan and specific scans of the lumbar spine (L2-L4), femoral neck and distal radius were performed using...... density may be a potential risk factor for the development of exercise-induced rib stress fractures in elite rowers....
Dynamic Localization Condition of Two Electrons in a Strong dc-ac Biased Quantum Dot Molecule
Institute of Scientific and Technical Information of China (English)
WANG Li-Min; DUAN Su-Qing; ZHAO Xian-Geng; LIU Cheng-Shi
2004-01-01
@@ We present a perturbation investigation of dynamic localization condition of two electrons in a strong dc-ac biased quantum dot molecule. By reducing the system to an Hubbard-type effective two-site model and by applying Floquet theory, we find that the dynamical localization phenomenon occurs under certain values of the large strength of the dc and ac field. This demonstrates the possibility of using appropriate dc-ac fields to manipulate dynamical localized states in mesoscopic devices, which is an essential component of practical schemes for quantum information processing. Our conclusion is instructive to the field of quantum function devices.
Complex dynamics in planar two-electron quantum dots
Energy Technology Data Exchange (ETDEWEB)
Schroeter, Sebastian Josef Arthur
2013-06-25
Quantum dots play an important role in a wide range of recent experimental and technological developments. In particular they are promising candidates for realisations of quantum bits and further applications in quantum information theory. The harmonically confined Hooke's atom model is experimentally verified and separates in centre-of-mass and relative coordinates. Findings that are contradictory to this separability call for an extension of the model, in particular changing the confinement potential. In order to study effects of an anharmonic confinement potential on spectral properties of planar two-electron quantum dots a sophisticated numerical approach is developed. Comparison between the Helium atom, Hooke's atom and an anharmonic potential model are undertaken in order to improve the description of quantum dots. Classical and quantum features of complexity and chaos are investigated and used to characterise the dynamics of the system to be mixed regular-chaotic. Influence of decoherence can be described by quantum fidelity, which measures the effect of a perturbation on the time evolution. The quantum fidelity of eigenstates of the system depends strongly on the properties of the perturbation. Several methods for solving the time-dependent Schrödinger equation are implemented and a high level of accuracy for long time evolutions is achieved. The concept of offset entanglement, the entanglement of harmonic models in the noninteracting limit, is introduced. This concept explains different questions raised in the literature for harmonic quantum dot models, recently. It shows that only in the groundstate the electrons are not entangled in the fermionic sense. The applicability, validity, and origin of Hund's first rule in general quantum dot models is further addressed. In fact Hund's first rule is only applicable, and in this case also valid, for one pair of singlet and triplet states in Hooke's atom. For more realistic models of two-electron
Controlling autoionization in strontium two-electron-excited states
Fields, Robert; Zhang, Xinyue; Dunning, F. Barry; Yoshida, Shuhei; Burgdörfer, Joachim
2016-05-01
One challenge in engineering long-lived two-electron-excited states, i.e., so-called planetary atoms, is autoionization. Autoionization, however, can be suppressed if the outermost electron is placed in a high- n, n ~ 300 - 600 , high- L state because such states have only a very small overlap with the inner electron, even when this is also excited to a state of relatively high n and hence of relatively long lifetime. Here the L-dependence of the autoionization rate for high- n strontium Rydberg atoms is examined during excitation of the core ion 5 s 2S1 / 2 - 5 p 2P3 / 2 transition. Measurements in which the angular momentum of the Rydberg electron is controlled using a pulsed electric field show that the autoionization rate decreases rapidly with increasing L and becomes very small for values larger than ~ 20 . The data are analyzed with the aid of calculations undertaken using complex scaling. Research supported by the NSF and Robert A. Welch Foundation.
Wang, Yaqi; Gildersleeve, Jeffrey C; Basu, Amit; Zimmt, Matthew B
2010-11-18
Lectin-conjugated, fluorescent silica nanoparticles (fNP) have been developed for carbohydrate-based histopathology evaluations of epithelial tissue biopsies. The fNP platform was selected for its enhanced emissive brightness compared to direct dye labeling. Carbohydrate microarray studies were performed to compare the carbohydrate selectivity of the mannose-recognizing lectin Concanavalin A (ConA) before and after conjugation to fluorescent silica nanoparticles (ConA-fNP). These studies revealed surprisingly low emission intensities upon staining with ConA-fNP compared to those with biotin-ConA/Cy3-streptavidin staining. A series of photophysical and biophysical characterizations of the fNP and ConA-fNP conjugates were performed to probe the low sensitivity from fNP in the microarray assays. Up to 1200 fluorescein (FL) and 80 tetramethylrhodamine (TR) dye molecules were incorporated into 46 nm diameter fNP, yielding emissive brightness values 400 and 35 times larger than the individual dye molecules, respectively. ConA lectin conjugated to carboxylic acid surface-modified nanoparticles covers 15-30% of the fNP surface. The CD spectra and mannose substrate selectivity of ConA conjugated to the fNP differed slightly compared to that of soluble ConA. Although, the high emissive brightness of fNP enhances detection sensitivity for samples with low analyte densities, large fNP diameters limit fNP recruitment and binding to samples with high analyte densities. The high analyte density and nearly two-dimensional target format of carbohydrate microarrays make probe size a critical parameter. In this application, fNP labels afford minimal sensitivity advantage compared to direct dye labeling.
Institute of Scientific and Technical Information of China (English)
高峰; 严同; 赵艳; 尹凡; 胡翠宁
2010-01-01
This study investigated the role of glucose in the biogenesis of high-density lipoprotein cholesterol(HDL-C).Mouse primary peritoneal macrophages were harvested and maintained in Dulbecco's modified Eagle's medium(DMEM) containing glucose of various concentrations.The cells were divided into 3 groups in terms of different glucose concentrations in the cultures:Control group(5.6 mmol/L glucose),high glucose concentration groups(16.7 mmol/L and 30 mmol/L glucose).ATP-binding cassette transporter A1(ABCA1) mRN...
Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations
DEFF Research Database (Denmark)
Christensen, Rune; Hummelshøj, Jens S.; Hansen, Heine Anton
2015-01-01
Density functional theory calculations can be used to gain valuable insight into the fundamental reaction processes in metal−oxygen systems, e.g., metal−oxygen batteries. Here, the ability of a range of different exchange-correlation functionals to reproduce experimental enthalpies of formation...... for different types of alkali and alkaline earth metal oxide species has been examined. Most examined functionals result in significant overestimation of the stability of superoxide species compared to peroxides and monoxides, which can result in erroneous prediction of reaction pathways. We show that if metal...
Campbell, Duncan J; Somaratne, Jithendra B; Jenkins, Alicia J; Prior, David L; Yii, Michael; Kenny, James F; Newcomb, Andrew E; Kelly, Darren J; Black, Mary Jane
2013-08-10
Myocardial microvascular dysfunction has been implicated in the pathogenesis of myocardial infarction (MI). We tested the hypothesis that patients with MI have lower microvasculature density in myocardium remote from the site of infarction than patients with similar extent of coronary artery disease (CAD) without MI and examined the relationship between myocardial capillary length density and plasma levels of angiogenesis-related biomarkers. We analyzed biopsies from non-ischemic left ventricular (LV) myocardium and measured plasma levels of angiogenesis-related biomarkers in patients undergoing coronary artery bypass graft surgery, 57 without previous MI (no-MI) and 27 with recent non-ST-segment-elevation MI (NSTEMI). Comparison was made with biopsies from 31 aortic stenosis (AS) patients and 6 patients with "normal" LV without CAD. Myocardial microvascular density of NSTEMI patients was approximately half the density of no-MI patients, and similar to AS patients. Whereas the reduced microvascular density of AS patients was accounted for by their cardiomyocyte hypertrophy, this was not the case for NSTEMI patients, who had higher diffusion radius/cardiomyocyte width ratio than no-MI, "normal" LV, and AS patients. NSTEMI patients had lower plasma levels of carboxymethyl lysine and low molecular weight fluorophores, higher vascular endothelial growth factor (VEGF) receptor-1/VEGF-A ratio, and higher endostatin and hepatocyte growth factor levels than no-MI patients. Recent MI was associated with reduced microvasculature density in myocardium remote from the site of infarction and alteration in plasma levels of angiogenesis-related biomarkers. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.
Coexistence curves and molecule number densities of AdS black holes in the reduced parameter space
Mo, Jie-Xiong
2016-01-01
In this paper, we investigate the coexistence curves and molecule number densities of $f(R)$ AdS black holes and Gauss-Bonnet AdS black holes. Specifically, we work with the reduced parameter space and derive the analytic expressions of the universal coexistence curves that are independent of theory parameters. Moreover, we obtain the explicit expressions of the physical quantity describing the difference of the number densities of black hole molecules between the small and large black hole. It is found that both the coexistence curve and the difference of the molecule number densities of $f(R)$ AdS black holes coincide with those of RN-AdS black holes. It may be attributed to the same equation of state they share in the reduced parameter space. The difference of the molecule number densities between the small and large Gauss-Bonnet AdS black hole exhibits different behavior. This may be attributed to the fact that the charge of RN-AdS black hole is non-trivial. Our research will not only deepen the understan...
Reduced event-related current density in the anterior cingulate cortex in schizophrenia.
Mulert, C; Gallinat, J; Pascual-Marqui, R; Dorn, H; Frick, K; Schlattmann, P; Mientus, S; Herrmann, W M; Winterer, G
2001-04-01
There is good evidence from neuroanatomic postmortem and functional imaging studies that dysfunction of the anterior cingulate cortex plays a prominent role in the pathophysiology of schizophrenia. So far, no electrophysiological localization study has been performed to investigate this deficit. We investigated 18 drug-free schizophrenic patients and 25 normal subjects with an auditory choice reaction task and measured event-related activity with 19 electrodes. Estimation of the current source density distribution in Talairach space was performed with low-resolution electromagnetic tomography (LORETA). In normals, we could differentiate between an early event-related potential peak of the N1 (90-100 ms) and a later N1 peak (120-130 ms). Subsequent current-density LORETA analysis in Talairach space showed increased activity in the auditory cortex area during the first N1 peak and increased activity in the anterior cingulate gyrus during the second N1 peak. No activation difference was observed in the auditory cortex between normals and patients with schizophrenia. However, schizophrenics showed significantly less anterior cingulate gyrus activation and slowed reaction times. Our results confirm previous findings of an electrical source in the anterior cingulate and an anterior cingulate dysfunction in schizophrenics. Our data also suggest that anterior cingulate function in schizophrenics is disturbed at a relatively early time point in the information-processing stream (100-140 ms poststimulus).
Lubricin as a novel nanostructured protein coating to reduce fibroblast density.
Aninwene, George Ejiofor; Yang, Zifan; Ravi, Vishnu; Jay, Gregory D; Webster, Thomas J
2014-01-01
Excessive fibroblast adhesion and proliferation on the surface of medical implants (such as catheters, endotracheal tubes, intraocular lenses, etc) can lead to major postsurgical complications. This study showed that when coated on tissue culture polystyrene, lubricin, a nanostructured mucinous glycoprotein found in the synovial fluid of joints, decreased fibroblast density for up to 2 days of culture compared to controls treated with phosphate buffered saline (PBS). When examining why, similar antifibroblast density results were found when coating tissue culture polystyrene with bovine submaxillary mucin (BSM), an even smaller protein closely related to the central subregion of lubricin. Additionally, results from this study demonstrated that in contrast to BSM or controls (PBS-coated and non-coated samples), lubricin was better at preserving the health of nonadherent or loosely adherent fibroblasts; fibroblasts that did not adhere or loosely adhered on the lubricin-coated tissue culture polystyrene adhered and proliferated well for up to an additional day when they were reseeded on uncoated tissue culture polystyrene. In summary, this study provides evidence for the promise of nanostructured lubricin (and to a lesser extent BSM) to inhibit fibroblast adhesion and growth when coated on medical devices; lubricin should be further explored for numerous medical device applications.
Modified Korteweg-de Vries solitons at supercritical densities in two-electron temperature plasmas
Verheest, Frank; Hereman, Willy A
2016-01-01
The supercritical composition of a plasma model with cold positive ions in the presence of a two-temperature electron population is investigated, initially by a reductive perturbation approach, under the combined requirements that there be neither quadratic nor cubic nonlinearities in the evolution equation. This leads to a unique choice for the set of compositional parameters and a modified Korteweg-de Vries equation (mKdV) with a quartic nonlinear term. The conclusions about its one-soliton solution and integrability will also be valid for more complicated plasma compositions. Only three polynomial conservation laws can be obtained. The mKdV equation with quartic nonlinearity is not completely integrable, thus precluding the existence of multi-soliton solutions. Next, the full Sagdeev pseudopotential method has been applied and this allows for a detailed comparison with the reductive perturbation results. This comparison shows that the mKdV solitons have slightly larger amplitudes and widths than those obta...
Zhao, Zhengji
We study the reduced density matrix method, a variational approach for electronic structure calculations based on the two-body reduced density matrix. This method minimizes the ground state energy with respect to the two-body reduced density matrix subject to some conditions which it must satisfy, known as N-representability conditions. The resulting optimization problem is a semidefinite program, a convex optimization problem for which computational methods have greatly advanced during the past decade. Two significant advances are reported in this thesis. First, we formulate the reduced density matrix method using the dual formulation of semidefinite programming instead of the previously-used primal one; this results in substantial computational savings and makes it possible to study larger systems than was done previously. Second, in addition to the previously-used P, Q and G conditions we investigate a pair of positive semidefinite conditions that has a three-index form; we call them the T1 and T2 conditions. We find that the inclusion of the T1 and T2 conditions gives a significant improvement over results previously obtained using only the P, Q and G conditions; and provides in all cases we have studied (47 molecules) more accurate results than other more familiar methods: Hartree-Fork; 2nd order Moller-Plesset method (MP2), singly and doubly substituted configuration interaction (SDCI), quadratic configuration interaction including single and double substitutions (QCISD), Brueckner doubles (with triples) (BD(T)) and coupled cluster singles and doubles with perturbational treatment of triples (CCSD(T)).
Pietras, Cynthia J; Brandt, Andrew E; Searcy, Gabriel D
2010-01-01
An experiment with adult humans investigated the effects of response-contingent money loss (response-cost punishment) on monetary-reinforced responding. A yoked-control procedure was used to separate the effects on responding of the response-cost contingency from the effects of reduced reinforcement density. Eight adults pressed buttons for money on a three-component multiple reinforcement schedule. During baseline, responding in all components produced money gains according to a random-inter...
DEFF Research Database (Denmark)
Jacobsen, Steffen; Jensen, Trine W; Bach-Mortensen, Pernille
2007-01-01
inconclusive. The present cross-sectional study investigated the relationship between reduced bone mineral density (BMD), as a surrogate parameter of endogenous estrogen status assessed by digital x-ray radiogrammetry, and reduced minimum hip joint space width (JSW). DESIGN: Standardized hand radiographs...... was calculated. Minimum hip JSW was assessed on standardized pelvic radiographs. RESULTS: Digital x-ray radiogrammetry BMD decreased in both men and women after the age of 45 years, progressively more so in women. Although minimum hip JSW in men remained relatively unaltered throughout life, a marked decline...
Why Reduce? Phonological Neighborhood Density and Phonetic Reduction in Spontaneous Speech
Gahl, Susanne; Yao, Yao; Johnson, Keith
2012-01-01
Frequent or contextually predictable words are often phonetically reduced, i.e. shortened and produced with articulatory undershoot. Explanations for phonetic reduction of predictable forms tend to take one of two approaches: Intelligibility-based accounts hold that talkers maximize intelligibility of words that might otherwise be difficult to…
Energy Technology Data Exchange (ETDEWEB)
Del Sorbo, D.; Feugeas, J.-L.; Nicolaï, Ph.; Olazabal-Loumé, M.; Dubroca, B.; Guisset, S.; Touati, M.; Tikhonchuk, V. [Centre Lasers Intenses et Applications, Université de Bordeaux-CNRS-CEA, UMR 5107, F-33405 Talence (France)
2015-08-15
Hydrodynamic simulations of high-energy-density plasmas require a detailed description of energy fluxes. For low and intermediate atomic number materials, the leading mechanism is the electron transport, which may be a nonlocal phenomenon requiring a kinetic modeling. In this paper, we present and test the results of a nonlocal model based on the first angular moments of a simplified Fokker-Planck equation. This multidimensional model is closed thanks to an entropic relation (the Boltzman H-theorem). It provides a better description of the electron distribution function, thus enabling studies of small scale kinetic effects within the hydrodynamic framework. Examples of instabilities of electron plasma and ion-acoustic waves, driven by the heat flux, are presented and compared with the classical formula.
Del Sorbo, D.; Feugeas, J.-L.; Nicolaï, Ph.; Olazabal-Loumé, M.; Dubroca, B.; Guisset, S.; Touati, M.; Tikhonchuk, V.
2015-08-01
Hydrodynamic simulations of high-energy-density plasmas require a detailed description of energy fluxes. For low and intermediate atomic number materials, the leading mechanism is the electron transport, which may be a nonlocal phenomenon requiring a kinetic modeling. In this paper, we present and test the results of a nonlocal model based on the first angular moments of a simplified Fokker-Planck equation. This multidimensional model is closed thanks to an entropic relation (the Boltzman H-theorem). It provides a better description of the electron distribution function, thus enabling studies of small scale kinetic effects within the hydrodynamic framework. Examples of instabilities of electron plasma and ion-acoustic waves, driven by the heat flux, are presented and compared with the classical formula.
Lubricin as a novel nanostructured protein coating to reduce fibroblast density
Directory of Open Access Journals (Sweden)
Aninwene II GE
2014-06-01
Full Text Available George Ejiofor Aninwene II,1 Zifan Yang,2 Vishnu Ravi,3 Gregory D Jay,2,4 Thomas J Webster1,51Department of Chemical Engineering and Program in Bioengineering, Northeastern University, Boston, MA, USA; 2School of Engineering, Brown University, Providence, RI, USA; 3Albany Medical College, Albany, NY, USA; 4Department of Emergency Medicine, Brown University, School of Medicine, Providence, RI, USA; 5Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah, Saudi ArabiaAbstract: Excessive fibroblast adhesion and proliferation on the surface of medical implants (such as catheters, endotracheal tubes, intraocular lenses, etc can lead to major postsurgical complications. This study showed that when coated on tissue culture polystyrene, lubricin, a nanostructured mucinous glycoprotein found in the synovial fluid of joints, decreased fibroblast density for up to 2 days of culture compared to controls treated with phosphate buffered saline (PBS. When examining why, similar antifibroblast density results were found when coating tissue culture polystyrene with bovine submaxillary mucin (BSM, an even smaller protein closely related to the central subregion of lubricin. Additionally, results from this study demonstrated that in contrast to BSM or controls (PBS-coated and non-coated samples, lubricin was better at preserving the health of nonadherent or loosely adherent fibroblasts; fibroblasts that did not adhere or loosely adhered on the lubricin-coated tissue culture polystyrene adhered and proliferated well for up to an additional day when they were reseeded on uncoated tissue culture polystyrene. In summary, this study provides evidence for the promise of nanostructured lubricin (and to a lesser extent BSM to inhibit fibroblast adhesion and growth when coated on medical devices; lubricin should be further explored for numerous medical device applications.Keywords: lubricin, antiadhesive, fibroblasts, mucin
Fossgård, Eirik; Ruud, Kenneth
2006-02-01
We describe the implementation of a parallel, in-core, integral-direct Hartree-Fock and density functional theory code for the efficient calculation of Hartree-Fock wave functions and density functional theory. The algorithm is based on a parallel master-slave algorithm, and the two-electron integrals calculated by a slave are stored in available local memory. To ensure the greatest computational savings, the master node keeps track of all integral batches stored on the different slaves. The code can reuse undifferentiated two-electron integrals both in the wave function optimization and in the evaluation of second-, third-, and fourth-order molecular properties. Superlinear scaling is achieved in a series of test examples, with speedups of up to 55 achieved for calculations run on medium-sized molecules on 16 processors with respect to the time used on a single processor.
Energy Technology Data Exchange (ETDEWEB)
Noguchi, Yoshifumi [Department of Physics, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan); Computational Materials Science Center, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan)], E-mail: NOGUCHI.Yoshifumi@nims.go.jp; Ishii, Soh; Ohno, Kaoru [Department of Physics, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan)
2007-05-15
Short-range electron correlation plays a very important role in small systems and significantly affects the double ionization energy (DIE) spectra and the two-electron distribution functions of a CO molecule, for example. In our calculations, the local density approximation (LDA) of the density functional theory is chosen as a starting point, the GW approximation (GWA) is performed in a next step, and finally the Bethe-Salpeter equation for the T-matrix, describing the particle-particle ladder diagrams up to the infinite order, is solved via the eigenvalue problem. The calculated DIE spectra, which are directly given by the eigenvalues, reflect the short-range electron correlation and are in good agreement with the experiment. We confirm that the Coulomb hole appears in the two-electron distribution function constructed from the eigenfunction.
Cupp, Aaron R.; Hartleb, Christopher F.; Fredricks, Kim T.; Gaikowski, Mark P.
2016-01-01
Effects of eugenol (AQUI-S®20E, 10% active eugenol) sedation on cool water, yellow perch Perca flavescens (Mitchill), and warm water, Nile tilapia Oreochromis niloticus L. fish metabolic rates were assessed. Both species were exposed to 0, 10, 20 and 30 mg L−1 eugenol using static respirometry. In 17°C water and loading densities of 60, 120 and 240 g L−1, yellow perch controls (0 mg L−1 eugenol) had metabolic rates of 329.6–400.0 mg O2 kg−1 h−1, while yellow perch exposed to 20 and 30 mg L−1 eugenol had significantly reduced metabolic rates of 258.4–325.6 and 189.1–271.0 mg O2 kg−1 h−1 respectively. Nile tilapia exposed to 30 mg L−1 eugenol had a significantly reduced metabolic rate (424.5 ± 42.3 mg O2 kg−1 h−1) relative to the 0 mg L−1 eugenol control (546.6 ± 53.5 mg O2 kg−1 h−1) at a loading density of 120 g L−1 in 22°C water. No significant differences in metabolic rates for Nile tilapia were found at 240 or 360 g L−1 loading densities when exposed to eugenol. Results suggest that eugenol sedation may benefit yellow perch welfare at high densities (e.g. live transport) due to a reduction in metabolic rates, while further research is needed to assess the benefits of eugenol sedation on Nile tilapia at high loading densities.
Directory of Open Access Journals (Sweden)
Victor M. Vostrikov
2013-06-01
Full Text Available Background and Objectives: Alterations and deficits of oligodendrocytes reported in the grey and white matter in schizophrenia may contribute to neuronal disconnectivity. Prefrontal-parietal functional disconnections have been implicated in diverse clinical symptoms of schizophrenia, including poor insight. We studied the effects of schizophrenia diagnosis and insight on numerical density (Nv of oligodendrocytes in the inferior parietal lobule (IPL. Methods: Nissl-stained sections from the Stanley "Parietal Collection" from male schizophrenia subjects (n = 24 having poor, fair, or good insight and healthy matched controls (n = 24 were examined. The Nv of oligodendrocytes was estimated in layer 3 of BA 39 and BA 40 of the IPL and in white matter underlying layer 6 by optical dissector method. Results: In BA 39 we found a significant 15% decrease in the Nv of oligodendrocytes in layer 3 in the schizophrenia group. Nv of oligodendrocytes in the poor+fair insight subgroup was 20% lower compared to controls (pR only in the control group. There were no significant group differences in the Nv of oligodendrocytes in BA 40 or in the white matter underlying BA 39/40 areas. Conclusions: Lack of insight in schizophrenia may be associated with a deficit of oligodendroglia in the grey matter of IPL.
Institute of Scientific and Technical Information of China (English)
Sarah A Bartram; Robert T Peaston; David J Rawlings; David Walshaw; Roger M Francis; Nick P Thompson
2006-01-01
AIM: To determine the prevalence of osteoporosis in a cohort of patients with Crohn's disease (CD) and to identify the relative significance of risk factors for osteoporosis.METHODS: Two hundred and fifty-eight unselected patients (92 M, 166 F) with CD were studied. Bone mineral density (BMD) was measured at the lumbar spine and hip by dual X-ray absorptiometry. Bone formation was assessed by measuring bone specific alkaline phosphatase (BSAP) and bone resorption by measuring urinary excretion of deoxypyridinoline (DPD)and N-telopeptide (NTX).RESULTS: Between 11.6%-13.6% patients were osteoporotic (T score ＜ -2.5) at the lumbar spine and/or hip. NTX levels were significantly higher in the patients with osteoporosis (P ＜ 0.05) but BSAP and DPD levels were not significantly different. Independent risk factors for osteoporosis at either the lumbar spine or hip were a low body mass index (P ＜ 0.001), increasing corticosteroid use (P ＜ 0.005), and male sex (P ＜ 0.01).These factors combined accounted for 23% and 37% of the reduction in BMD at the lumbar spine and hip respectively.CONCLUSION: Our results confirm that osteoporosis is common in patients with CD and suggest that increased bone resorption is the mechanism responsible for the bone loss. However, less than half of the reduction in BMD can be attributed to risk factors such as corticosteroid use and low BMI and therefore remains unexplained.
Recreational Trails Reduce the Density of Ground-Dwelling Birds in Protected Areas
Thompson, Bill
2015-05-01
Recreational disturbance associated with trails has been identified as one of the major factors causing a decline of native biodiversity within protected areas. However, despite the negative impacts that recreation can have on biodiversity, providing public access to nature is critical for the future of the conservation of biodiversity. As such, many protected area managers are looking for tools to help maintain a balance between public access and biodiversity conservation. The objectives of this study were to examine the impacts of recreational trails on forest-dwelling bird communities in eastern North America, identify functional guilds which are particularly sensitive to recreational trails, and derive guidelines for trail design to assist in managing the impacts of recreational trails on forest-dwelling birds. Trails within 24 publicly owned natural areas were mapped, and breeding bird communities were described with the use of point count surveys. The density of forest birds, particularly of those species which nest or forage on the ground, were significantly positively influenced by the amount of trail-free refuge habitat. Although management options to control trail use in non-staffed protected areas are limited, this study suggests that protected area managers could design and maintain a trail network that would minimize impacts on resident wildlife, while providing recreational opportunities for visitors, by designing their trail network to maximize the area of trail-free habitat.
Directory of Open Access Journals (Sweden)
Ivania Pereira
Full Text Available This work intends to assess circumpapillary retinal vessel density (RVD at a 3.46 mm diameter circle and correlate it with circumpapillary retinal nerve fiber layer (RNFL thickness measured with Fourier-Domain Optical Coherence Tomography. Furthermore, it aims to evaluate the reduction of intersubject variability of RNFL when considering RVD as a source of information for RNFL distribution. For that, 106 healthy subjects underwent circumpapillary RNFL measurement. Using the scanning laser ophthalmoscope fundus image, thickness and position of retinal vessels were assessed and integrated in a 256-sector RVD profile. The relationship between local RVD value and local RNFL thickness was modeled by linear regression. RNFL was then compensated for RVD variation by regression formulas. A strong statistically significant intrasubject correlation was found for all subjects between RVD and RNFL profiles (mean R = 0.769. In the intersubject regression analysis, 247 of 256 RNFL sectors showed a statistically significant positive correlation with RVD (mean R = 0.423. RVD compensation of RNFL resulted in a relative reduction of up to 20% of the intersubject variance. In conclusion, RVD in a 3.46 mm circle has a clinically relevant influence on the RNFL distribution. RVD may be used to develop more individualized normative values for RNFL measurement, which might improve early diagnosis of glaucoma.
Ab-initio calculations on two-electron ions in strongly coupled plasma environment
Bhattacharyya, S; Mukherjee, T K
2015-01-01
In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with Linac coherent light sources (LCLS) X-ray free electron laser (FEL) and Orion laser has been addressed. In both kind of experiments, helium-like and hydrogen-like spectral lines are used for plasma diagnostics . However, there exist no precise theoretical calculations for He-like ions within dense plasma environment. The strong need for an accurate theoretical estimates for spectral properties of He-like ions in strongly coupled plasma environment leads us to perform ab initio calculations in the framework of Rayleigh-Ritz variation principle in Hylleraas coordinates where ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with extended basis inside a finite domain is presented here. The present values of electron densities corresponding to disappearance of different spectral lines obtained within the fram...
Directory of Open Access Journals (Sweden)
Githeko Andrew
2009-05-01
Full Text Available Abstract Background Simple modifications of typical rural house design can be an effective and relatively inexpensive method of reducing indoor mosquito vector densities and consequently decreasing malaria transmission. Public health scientists have shown the potential for house design to protect people against malaria, yet this type of intervention remains virtually ignored. A randomized-controlled study was, therefore, undertaken to determine the effects of this method of vector control on the density of indoor resting malaria vectors in a rice irrigation scheme area in lowlands of western Kenya. Methods Ten treatment houses were modified with ceilings of papyrus mats and insecticide-treated netting (ITN and tested against ten control houses without papyrus ceilings. To determine densities of mosquitoes resting in homes, the pyrethrum spray method was used to simultaneously collect indoor resting malaria vectors in intervention and control houses. Each house was sampled a total of eight times over a period of four months, resulting in a total of 80 sampling efforts for each treatment. Community response to such intervention was investigated by discussions with residents. Results Papyrus mats ceiling modification reduced house entry by Anopheles gambiae s.l and Anopheles funestus densities by between 78–80% and 86% respectively compared to unmodified houses. Geometric mean density of Anopheles gambiae s.l. and Anopheles funestus in modified houses were significantly lower (t18 = 7.174, P 18 = 2.52, P = 0.02, respectively compared to controls. Unmodified houses were associated with relatively higher densities of malaria vectors. There was a 84% (OR 0.16, 95% CI 0.07–0.39, P Anopheles gambiae s.l. and Anopheles funestus presence in modified houses, respectively, compared with unmodified houses. Residents responded favourably to this mode of vector control. Conclusion House modifications involving insect screen ceilings made from locally
Fipronil application on rice paddy fields reduces densities of common skimmer and scarlet skimmer.
Kasai, Atsushi; Hayashi, Takehiko I; Ohnishi, Hitoshi; Suzuki, Kazutaka; Hayasaka, Daisuke; Goka, Koichi
2016-03-16
Several reports suggested that rice seedling nursery-box application of some systemic insecticides (neonicotinoids and fipronil) is the cause of the decline in dragonfly species noted since the 1990s in Japan. We conducted paddy mesocosm experiments to investigate the effect of the systemic insecticides clothianidin, fipronil and chlorantraniliprole on rice paddy field biological communities. Concentrations of all insecticides in the paddy water were reduced to the limit of detection within 3 months after application. However, residuals of these insecticides in the paddy soil were detected throughout the experimental period. Plankton species were affected by clothianidin and chlorantraniliprole right after the applications, but they recovered after the concentrations decreased. On the other hand, the effects of fipronil treatment, especially on Odonata, were larger than those of any other treatment. The number of adult dragonflies completing eclosion was severely decreased in the fipronil treatment. These results suggest that the accumulation of these insecticides in paddy soil reduces biodiversity by eliminating dragonfly nymphs, which occupy a high trophic level in paddy fields.
Directory of Open Access Journals (Sweden)
Yenny Yenny
2015-12-01
Baseline subject characteristics and lipid profile in the two groups were comparable. In the isoflavone and control groups after 6 months of supplementation LDL cholesterol levels were 124.9 ± 35.2 mg/dL vs 112 .7 ± 29.7 mg/dL (p=0.013*, respectively, and after 12 months 116.9 ± 31.7 mg/dL vs 109.1 ± 29.8 mg/dL (p=0.086. There were no significant differences in the other lipid levels at 6 and 12 months. Conclusions Soy isoflavone supplementation for 6 months was capable of significantly reducing LDL cholesterol levels in postmenopausal women. No significant changes in total cholesterol, triacylgycerol, and HDL cholesterol were found after isoflavone supplementation.
Suss, Matthew E; Gilson, Laura; Buie, Cullen R; Bazant, Martin Z
2016-01-01
A key factor preventing the market penetration of renewable, intermittent energy sources, such as solar, wind and wave, is the lack of cost-effective energy storage options to counteract intermittency. Here, we propose and demonstrate a novel flow battery architecture that replaces traditional ion-exchange membranes with less expensive heterogeneous flow-through porous media. We present an experimentally-validated model which demonstrates that our architecture promises reduced crossover of reactive species compared to typical membraneless systems employing co-laminar flows in open channels. In addition, our prototype battery exhibits significantly improved power density (0.925 W/cm2) and maximum current density (3 A/cm2) compared to previous membraneless systems.
Simulation of molecular Auger spectra using a two-electron Dyson propagator
Energy Technology Data Exchange (ETDEWEB)
Hori, Y.; Nishida, M.; Lim, F.H.; Ida, T., E-mail: ida@se.kanazawa-u.ac.jp; Mizuno, M.
2016-02-15
Highlights: • Auger electron spectra (AES) simulation using a new two-electron Dyson propagator. • Double ionization potentials can be accurately and efficiently computed. • The proposal method is useful for belonging peaks in AES of molecule. - Abstract: In order to simulate Auger electron spectra (AES), we propose the use of the two-electron Dyson propagator with the shifted denominator approximation (SD2). The double ionization potentials (DIPs) of molecules calculated using the SD2 method have shown good agreement with experimental data. This method can be used to calculate each DIP separately, and reducing the matrix dimensionality into that of only a two-hole configurations. We carried out AES simulations of water (H{sub 2}O), ethylene (C{sub 2}H{sub 4}), and formaldehyde (H{sub 2}CO) molecules and compared with the observed spectra. Furthermore Auger line shapes of glycine and hydrated glycine molecules were simulated, it found out that the peaks of nitrogen K-LL Auger were broadened due to hydration. From these results, we conclude that the SD2 method is very useful for the calculation of DIPs to investigate the properties of a double ionized molecule.
DEFF Research Database (Denmark)
Jacobsen, Steffen; Jensen, Trine W; Bach-Mortensen, Pernille
2007-01-01
OBJECTIVE: Since estrogen receptors (ER-alpha/ER-beta) were identified in human chondrocytes, animal and experimental studies have demonstrated the importance of continued estrogen production for the integrity of articular cartilage. However, human epidemiological support of the hypothesis has been...... inconclusive. The present cross-sectional study investigated the relationship between reduced bone mineral density (BMD), as a surrogate parameter of endogenous estrogen status assessed by digital x-ray radiogrammetry, and reduced minimum hip joint space width (JSW). DESIGN: Standardized hand radiographs...... was calculated. Minimum hip JSW was assessed on standardized pelvic radiographs. RESULTS: Digital x-ray radiogrammetry BMD decreased in both men and women after the age of 45 years, progressively more so in women. Although minimum hip JSW in men remained relatively unaltered throughout life, a marked decline...
Energy Technology Data Exchange (ETDEWEB)
SivaRanjan, Uppala; Ramachandran, Ramesh, E-mail: rramesh@iisermohali.ac.in [Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Mohali, Sector 81, Manauli, P.O. Box-140306, Mohali, Punjab (India)
2014-02-07
A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R{sup 2}) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R{sup 2} experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR.
SivaRanjan, Uppala; Ramachandran, Ramesh
2014-02-01
A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R2) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R2 experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR.
SivaRanjan, Uppala; Ramachandran, Ramesh
2014-02-07
A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R(2)) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R(2) experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR.
Giesbertz, K J H
2015-08-07
A theorem for the invertibility of arbitrary response functions is presented under the following conditions: the time dependence of the potentials should be Laplace transformable and the initial state should be a ground state, though it might be degenerate. This theorem provides a rigorous foundation for all density-functional-like theories in the time-dependent linear response regime. Especially for time-dependent one-body reduced density matrix (1RDM) functional theory, this is an important step forward, since a solid foundation has currently been lacking. The theorem is equally valid for static response functions in the non-degenerate case, so can be used to characterize the uniqueness of the potential in the ground state version of the corresponding density-functional-like theory. Such a classification of the uniqueness of the non-local potential in ground state 1RDM functional theory has been lacking for decades. With the aid of presented invertibility theorem presented here, a complete classification of the non-uniqueness of the non-local potential in 1RDM functional theory can be given for the first time.
Feng, Yiyu; Qin, Mengmeng; Guo, Haiqiang; Yoshino, Katsumi; Feng, Wei
2013-11-13
Optically actuated shape recovery materials receive much interest because of their great ability to control the creation of mechanical motion remotely and precisely. An infrared (IR) triggered actuator based on shape recovery was fabricated using polyurethane (TPU) incorporated by sulfonated reduced graphene oxide (SRGO)/sulfonated carbon nanotube (SCNT) hybrid nanofillers. Interconnected SRGO/SCNT hybrid nanofillers at a low weight loading of 1% dispersed in TPU showed good IR absorption and improved the crystallization of soft segments for a large shape deformation. The output force, energy density and recovery time of IR-triggered actuators were dependent on weight ratios of SRGO to SCNT (SRGO:SCNT). TPU nanocomposites filled by a hybrid nanofiller with SRGO:SCNT of 3:1 showed the maximum IR-actuated stress recovery of lifting a 107.6 g weight up 4.7 cm in 18 s. The stress recovery delivered a high energy density of 0.63 J/g and shape recovery force up to 1.2 MPa due to high thermal conductivity (1.473 W/mK) and Young's modulus of 23.4 MPa. Results indicate that a trade-off between the stiffness and efficient heat transfer controlled by synergistic effect between SRGO and SCNT is critical for high mechanical power output of IR-triggered actuators. IR-actuated shape recovery of SRGO/SCNT/TPU nanocomposites combining high energy density and output forces can be further developed for advanced optomechanical systems.
Peng, Bo; Kowalski, Karol
2017-09-12
The representation and storage of two-electron integral tensors are vital in large-scale applications of accurate electronic structure methods. Low-rank representation and efficient storage strategy of integral tensors can significantly reduce the numerical overhead and consequently time-to-solution of these methods. In this work, by combining pivoted incomplete Cholesky decomposition (CD) with a follow-up truncated singular vector decomposition (SVD), we develop a decomposition strategy to approximately represent the two-electron integral tensor in terms of low-rank vectors. A systematic benchmark test on a series of 1-D, 2-D, and 3-D carbon-hydrogen systems demonstrates high efficiency and scalability of the compound two-step decomposition of the two-electron integral tensor in our implementation. For the size of the atomic basis set, Nb, ranging from ∼100 up to ∼2,000, the observed numerical scaling of our implementation shows [Formula: see text] versus [Formula: see text] cost of performing single CD on the two-electron integral tensor in most of the other implementations. More importantly, this decomposition strategy can significantly reduce the storage requirement of the atomic orbital (AO) two-electron integral tensor from [Formula: see text] to [Formula: see text] with moderate decomposition thresholds. The accuracy tests have been performed using ground- and excited-state formulations of coupled cluster formalism employing single and double excitations (CCSD) on several benchmark systems including the C60 molecule described by nearly 1,400 basis functions. The results show that the decomposition thresholds can be generally set to 10(-4) to 10(-3) to give acceptable compromise between efficiency and accuracy.
Yu, Hong; Chen, Xi; Hong, Yuan-Yuan; Wang, Yao; Xu, Ping; Ke, Sheng-Dong; Liu, Hai-Yan; Zhu, Jian-Kang; Oliver, David J; Xiang, Cheng-Bin
2008-04-01
Drought is one of the most important environmental constraints limiting plant growth and agricultural productivity. To understand the underlying mechanism of drought tolerance and to identify genes for improving this important trait, we conducted a gain-of-function genetic screen for improved drought tolerance in Arabidopsis thaliana. One mutant with improved drought tolerance was isolated and designated as enhanced drought tolerance1. The mutant has a more extensive root system than the wild type, with deeper roots and more lateral roots, and shows a reduced leaf stomatal density. The mutant had higher levels of abscisic acid and Pro than the wild type and demonstrated an increased resistance to oxidative stress and high levels of superoxide dismutase. Molecular genetic analysis and recapitulation experiments showed that the enhanced drought tolerance is caused by the activated expression of a T-DNA tagged gene that encodes a putative homeodomain-START transcription factor. Moreover, overexpressing the cDNA of the transcription factor in transgenic tobacco also conferred drought tolerance associated with improved root architecture and reduced leaf stomatal density. Therefore, we have revealed functions of the homeodomain-START factor that were gained upon altering its expression pattern by activation tagging and provide a key regulator that may be used to improve drought tolerance in plants.
Brinck, Jonas W; Thomas, Aurélien; Lauer, Estelle; Jornayvaz, François R; Brulhart-Meynet, Marie-Claude; Prost, Jean-Christophe; Pataky, Zoltan; Löfgren, Patrik; Hoffstedt, Johan; Eriksson, Mats; Pramfalk, Camilla; Morel, Sandrine; Kwak, Brenda R; van Eck, Miranda; James, Richard W; Frias, Miguel A
2016-05-01
The dyslipidemia of type 2 diabetes mellitus has multiple etiologies and impairs lipoprotein functionality, thereby increasing risk for cardiovascular disease. High-density lipoproteins (HDLs) have several beneficial effects, notably protecting the heart from myocardial ischemia. We hypothesized that glycation of HDL could compromise this cardioprotective effect. We used in vitro (cardiomyocytes) and ex vivo (whole heart) models subjected to oxidative stress together with HDL isolated from diabetic patients and nondiabetic HDL glycated in vitro (methylglyoxal). Diabetic and in vitro glycated HDL were less effective (Pdiabetic patients (Pdiabetic HDL were inversely correlated with hemoglobin A1c (Pdiabetic HDL were significantly, positively correlated (both diabetic HDL increased its S1P content and restored its cardioprotective function. Our data demonstrate that glycation can reduce the S1P content of HDL, leading to increased cardiomyocyte cell death because of less effective activation of intracellular survival pathways. It has important implications for the functionality of HDL in diabetes mellitus because HDL-S1P has several beneficial effects on the vasculature. © 2016 American Heart Association, Inc.
Energy Technology Data Exchange (ETDEWEB)
Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian, E-mail: christian.ochsenfeld@uni-muenchen.de [Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München (Germany)
2015-03-07
An analytical method to calculate the molecular vibrational Hessian matrix at the self-consistent field level is presented. By analysis of the multipole expansions of the relevant derivatives of Coulomb-type two-electron integral contractions, we show that the effect of the perturbation on the electronic structure due to the displacement of nuclei decays at least as r{sup −2} instead of r{sup −1}. The perturbation is asymptotically local, and the computation of the Hessian matrix can, in principle, be performed with O(N) complexity. Our implementation exhibits linear scaling in all time-determining steps, with some rapid but quadratic-complexity steps remaining. Sample calculations illustrate linear or near-linear scaling in the construction of the complete nuclear Hessian matrix for sparse systems. For more demanding systems, scaling is still considerably sub-quadratic to quadratic, depending on the density of the underlying electronic structure.
Anusevicius, Zilvinas; Miseviciene, Lina; Medina, Milagros; Martinez-Julvez, Marta; Gomez-Moreno, Carlos; Cenas, Narimantas
2005-05-15
Flavoenzymes may reduce quinones in a single-electron, mixed single- and two-electron, and two-electron way. The mechanisms of two-electron reduction of quinones are insufficiently understood. To get an insight into the role of flavin semiquinone stability in the regulation of single- vs. two-electron reduction of quinones, we studied the reactions of wild type Anabaena ferredoxin:NADP(+)reductase (FNR) with 48% FAD semiquinone (FADH*) stabilized at the equilibrium (pH 7.0), and its Glu301Ala mutant (8% FADH* at the equilibrium). We found that Glu301Ala substitution does not change the quinone substrate specificity of FNR. However, it confers the mixed single- and two-electron mechanism of quinone reduction (50% single-electron flux), whereas the wild type FNR reduces quinones in a single-electron way. During the oxidation of fully reduced wild type FNR by tetramethyl-1,4-benzoquinone, the first electron transfer (formation of FADH*) is about 40 times faster than the second one (oxidation of FADH*). In contrast, the first and second electron transfer proceeded at similar rates in Glu301Ala FNR. Thus, the change in the quinone reduction mechanism may be explained by the relative increase in the rate of second electron transfer. This enabled us to propose the unified scheme of single-, two- and mixed single- and two-electron reduction of quinones by flavoenzymes with the central role of the stability of flavin/quinone ion-radical pair.
Hämmerle, Martin; Höfle, Bernhard
2014-12-16
3D geodata play an increasingly important role in precision agriculture, e.g., for modeling in-field variations of grain crop features such as height or biomass. A common data capturing method is LiDAR, which often requires expensive equipment and produces large datasets. This study contributes to the improvement of 3D geodata capturing efficiency by assessing the effect of reduced scanning resolution on crop surface models (CSMs). The analysis is based on high-end LiDAR point clouds of grain crop fields of different varieties (rye and wheat) and nitrogen fertilization stages (100%, 50%, 10%). Lower scanning resolutions are simulated by keeping every n-th laser beam with increasing step widths n. For each iteration step, high-resolution CSMs (0.01 m2 cells) are derived and assessed regarding their coverage relative to a seamless CSM derived from the original point cloud, standard deviation of elevation and mean elevation. Reducing the resolution to, e.g., 25% still leads to a coverage of >90% and a mean CSM elevation of >96% of measured crop height. CSM types (maximum elevation or 90th-percentile elevation) react differently to reduced scanning resolutions in different crops (variety, density). The results can help to assess the trade-off between CSM quality and minimum requirements regarding equipment and capturing set-up.
Downey, L M; Bottomley, H M; Sheridan, E; Ahmed, M; Gilmour, D F; Inglehearn, C F; Reddy, A; Agrawal, A; Bradbury, J; Toomes, C
2006-09-01
Familial exudative vitreoretinopathy (FEVR) is an inherited blinding condition characterised by abnormal development of the retinal vasculature. FEVR has multiple modes of inheritance, and homozygous mutations in LRP5 have recently been reported as underlying the recessive form of this disease. The aim of this study was to examine LRP5 in a consanguineous recessive FEVR family and to clarify the eye and bone phenotype associated with recessive FEVR. All family members were examined by slit lamp biomicroscopy and indirect ophthalmoscopy. Linkage to LRP5 was determined by genotyping microsatellite markers, constructing haplotypes and calculating lod scores. Mutation screening of LRP5 was performed by polymerase chain reaction amplification of genomic DNA followed by direct sequencing. Bone mineral density (BMD) was evaluated in all family members using dual energy x ray absorptiometry (DEXA). The clinical features observed in this family were consistent with a diagnosis of recessive FEVR. A homozygous LRP5 missense mutation, G550R, was identified in all affected individuals and all unaffected family members screened were heterozygous carriers of this mutation. Reduced BMD, hyaloid vasculature remnants, and nystagmus were features of the phenotype. Recessive mutations in LRP5 can cause FEVR with reduced BMD and hyaloid vasculature remnants. Assessment of a patient with a provisional diagnosis of FEVR should therefore include investigation of BMD, with reduced levels suggestive of an underlying LRP5 mutation.
Reduced defect density at the CZTSSe/CdS interface by atomic layer deposition of Al2O3
Erkan, Mehmet Eray; Chawla, Vardaan; Scarpulla, Michael A.
2016-05-01
The greatest challenge for improving the power conversion efficiency of Cu2ZnSn(S,Se)4 (CZTSSe)/CdS/ZnO thin film solar cells is increasing the open circuit voltage (VOC). Probable leading causes of the VOC deficit in state-of-the-art CZTSSe devices have been identified as bulk recombination, band tails, and the intertwined effects of CZTSSe/CdS band offset, interface defects, and interface recombination. In this work, we demonstrate the modification of the CZTSSe absorber/CdS buffer interface following the deposition of 1 nm-thick Al2O3 layers by atomic layer deposition (ALD) near room temperature. Capacitance-voltage profiling and quantum efficiency measurements reveal that ALD-Al2O3 interface modification reduces the density of acceptor-like states at the heterojunction resulting in reduced interface recombination and wider depletion width. Indications of increased VOC resulting from the modification of the heterojunction interface as a result of ALD-Al2O3 treatment are presented. These results, while not conclusive for application to state-of-the-art high efficiency CZTSSe devices, suggest the need for further studies as it is probable that interface recombination contributes to reduced VOC even in such devices.
Directory of Open Access Journals (Sweden)
Boehm BO
2008-10-01
Full Text Available Abstract Background Reduced bone mineral density (BMD and osteoporosis are frequent in Crohn's disease (CD, but the underlying mechanisms are still not fully understood. Deficiency of sex steroids, especially estradiol (E2, is an established risk factor in postmenopausal osteoporosis. Aim To assess if hormonal deficiencies in male CD patients are frequent we investigated both, sex steroids, bone density and bone metabolism markers. Methods 111 male CD patients underwent osteodensitometry (DXA of the spine (L1–L4. Disease related data were recorded. Disease activity was estimated using Crohn's disease activity index (CDAI. Testosterone (T, dihydrotestosterone (DHT, estradiol (E2, sex hormone binding globulin (SHBG, Osteocalcin and carboxyterminal cross-linked telopeptids (ICTP were measured in 111 patients and 99 age-matched controls. Results Patients had lower T, E2 and SHBG serum levels (p 10 g had lower BMD. 32 (28.8% patients showed osteoporosis, 55 (49.5% osteopenia and 24 (21.6% had normal BMD. Patients with normal or decreased BMD showed no significant difference in their hormonal status. No correlation between markers of bone turnover and sex steroids could be found. ICTP was increased in CD patients (p Conclusion We found an altered hormonal status – i.e. E2 and, to a lesser extent T deficiency – in male CD patients but failed to show an association to bone density or markers of bone turnover. The role of E2 in the negative skeletal balance in males with CD, analogous to E2 deficiency in postmenopausal females, deserves further attention.
Directory of Open Access Journals (Sweden)
Hiroaki Kawamichi
2016-11-01
Full Text Available Romantic relationship, a widespread feature of human society, is one of the most influential factors in daily life. Although stimuli related to romantic love or being in a romantic relationship commonly result in enhancement of activation or functional connectivity of the reward system, including the striatum, the structure underlying romantic relationship-related regions remain unclear. Because individual experiences can alter gray matter within the adult human brain, we hypothesized that romantic relationship is associated with structural differences in the striatum related to the positive subjective experience of being in a romantic relationship. Because intimate romantic relationships contribute to perceived subjective happiness, this subjective enhancement of happiness might be accompanied by the experience of positive events related to being in a romantic relationship. To test this hypothesis and elucidate the structure involved, we compared subjective happiness, an indirect measure of the existence of positive experiences caused by being in a romantic relationship, of participants with or without romantic partners (N = 68. Furthermore, we also conducted a voxel-based morphometry (VBM study of the effects of being in a romantic relationship (N = 113. Being in a romantic relationship was associated with greater subjective happiness and reduced gray matter density within the right dorsal striatum. These results suggest that being in a romantic relationship enhances perceived subjective happiness via positive experiences. Furthermore, the observed reduction in gray matter density in the right dorsal striatum may reflect an increase in saliency of social reward within a romantic relationship. Thus, being in a romantic relationship is associated with positive experiences and a reduction of gray matter density in the right dorsal striatum, representing a modulation of social reward.
Kawamichi, Hiroaki; Sugawara, Sho K; Hamano, Yuki H; Makita, Kai; Matsunaga, Masahiro; Tanabe, Hiroki C; Ogino, Yuichi; Saito, Shigeru; Sadato, Norihiro
2016-01-01
Romantic relationship, a widespread feature of human society, is one of the most influential factors in daily life. Although stimuli related to romantic love or being in a romantic relationship commonly result in enhancement of activation or functional connectivity of the reward system, including the striatum, the structure underlying romantic relationship-related regions remain unclear. Because individual experiences can alter gray matter within the adult human brain, we hypothesized that romantic relationship is associated with structural differences in the striatum related to the positive subjective experience of being in a romantic relationship. Because intimate romantic relationships contribute to perceived subjective happiness, this subjective enhancement of happiness might be accompanied by the experience of positive events related to being in a romantic relationship. To test this hypothesis and elucidate the structure involved, we compared subjective happiness, an indirect measure of the existence of positive experiences caused by being in a romantic relationship, of participants with or without romantic partners (N = 68). Furthermore, we also conducted a voxel-based morphometry study of the effects of being in a romantic relationship (N = 113). Being in a romantic relationship was associated with greater subjective happiness and reduced gray matter density within the right dorsal striatum. These results suggest that being in a romantic relationship enhances perceived subjective happiness via positive experiences. Furthermore, the observed reduction in gray matter density in the right dorsal striatum may reflect an increase in saliency of social reward within a romantic relationship. Thus, being in a romantic relationship is associated with positive experiences and a reduction of gray matter density in the right dorsal striatum, representing a modulation of social reward.
Shenvi, Neil; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David
2013-01-01
Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral (ERI) tensor and the two-particle excitation amplitudes used in the parametric reduced density matrix (pRDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r4), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the traditional pRDM algorithm, somewhere between that of CCSD and CCSD(T).
Shenvi, Neil; van Aggelen, Helen; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David
2013-08-07
Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral tensor and the two-particle excitation amplitudes used in the parametric 2-electron reduced density matrix (p2RDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r(4)), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the standard p2RDM algorithm, somewhere between that of CCSD and CCSD(T).
Directory of Open Access Journals (Sweden)
Oliver M. D. Lutz
2014-12-01
Full Text Available Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates to what extent the grid density of the VSCF’s underlying potential energy surface can be reduced without sacrificing accuracy of the resulting wavenumbers. Including single-mode and pair contributions, a reduction to eight points per mode did not introduce a significant deviation but improved the computational efficiency by a factor of four. A mean unsigned deviation of 1.3% from the experiment could be maintained for the fifteen molecules under investigation and the approach was found to be applicable to rigid, semi-rigid and soft vibrational problems likewise. Deprotonated phosphoserine, stabilized by two intramolecular hydrogen bonds, was investigated as an exemplary application.
Abegg, Kathrin; Gehring, Nicole; Wagner, Carsten A; Liesegang, Annette; Schiesser, Marc; Bueter, Marco; Lutz, Thomas A
2013-11-01
Roux-en-Y gastric bypass (RYGB) surgery leads to bone loss in humans, which may be caused by vitamin D and calcium malabsorption and subsequent secondary hyperparathyroidism. However, because these conditions occur frequently in obese people, it is unclear whether they are the primary causes of bone loss after RYGB. To determine the contribution of calcium and vitamin D malabsorption to bone loss in a rat RYGB model, adult male Wistar rats were randomized for RYGB surgery, sham-operation-ad libitum fed, or sham-operation-body weight-matched. Bone mineral density, calcium and phosphorus balance, acid-base status, and markers of bone turnover were assessed at different time points for 14 wk after surgery. Bone mineral density decreased for several weeks after RYGB. Intestinal calcium absorption was reduced early after surgery, but plasma calcium and parathyroid hormone levels were normal. 25-hydroxyvitamin D levels decreased, while levels of active 1,25-dihydroxyvitamin D increased after surgery. RYGB rats displayed metabolic acidosis due to increased plasma lactate levels and increased urinary calcium loss throughout the study. These results suggest that initial calcium malabsorption may play a key role in bone loss early after RYGB in rats, but other factors, including chronic metabolic acidosis, contribute to insufficient bone restoration after normalization of intestinal calcium absorption. Secondary hyperparathyroidism is not involved in postoperative bone loss. Upregulated vitamin D activation may compensate for any vitamin D malabsorption.
Jacobs, Verne; Kutana, Alex
The frequency-dependent transition rates for single-photon and multi-photon processes in quantized many-electron systems are evaluated using a reduced-density-matrix approach. We provide a fundamental quantum-mechanical foundation for systematic spectral simulations. A perturbation expansion of the frequency-domain Liouville-space self-energy operator is introduced for detailed evaluations of the spectral-line shapes. In the diagonal-resolvent (isolated-line) and short-memory-time (Markov) approximations, the lowest-order contributions to the spectral-line widths and shifts associated with environmental electron-photon and electron-phonon interactions are systematically evaluated. Our description is directly applicable to electromagnetic processes in a wide variety of many-electron systems, without premature approximations. In particular, our approach can be applied to investigate quantum optical phenomena involving electrons in both bulk and nanoscale semiconductor materials entirely from first principles, using a single-electron basis set obtained from density functional theory as a starting point for a many-electron description. Work supported by the Office of Naval Research through the Basic Research Program at The Naval Research Laboratory. A portion of this work was performed under the ASEE post doc program at NRL.
Kim, Mi-Hyun; Bae, Yun-Jung; Choi, Mi-Kyeong; Chung, Yoon-Sok
2009-06-01
The purpose of this study was to investigate the effect of silicon (Si) supplementation on bone mineral density (BMD) and bone metabolism parameters relative to calcium (Ca) intake levels in ovariectomized rats. A total of 72 female Wistar rats (6 weeks) were ovariectomized (OVX) and divided into six groups, and Si (500 mg of Si per kilogram of feed) was or was not administered with diets containing various levels of Ca (0.1%, 0.5%, and 1.5%) for 10 weeks. The groups were as follows: (1) Ca-deficient group (0.1% Ca), (2) Ca-deficient with Si supplementation group, (3) adequate Ca group (0.5% Ca), (4) adequate Ca with Si supplementation group, (5) high Ca group (1.5% Ca), and (6) high Ca with Si supplementation group. Si supplementation significantly increased the BMD of the femur and tibia in Ca-deficient OVX rats, while no change was observed with Si supplementation in the BMD of the spine, femur, and tibia in the adequate and high Ca groups. Serum alkaline phosphatase and osteocalcin levels were not affected by Si supplementation or Ca intake levels. C-telopeptide type I collagen levels were significantly decreased as a result of Si supplementation in Ca-deficient OVX rats. In summary, Si supplementation produced positive effects on bone mineral density in Ca-deficient OVX rats by reducing bone resorption. Therefore, Si supplementation may also prove to be helpful in preventing osteoporosis in postmenopausal women whose calcium intake is insufficient.
Bernstein, Hans-Gert; Meyer-Lotz, Gabriela; Dobrowolny, Henrik; Bannier, Jana; Steiner, Johann; Walter, Martin; Bogerts, Bernhard
2015-01-01
There is increasing evidence for disturbances within the glutamate system in patients with affective disorders, which involve disruptions of the glutamate-glutamine-cycle. The mainly astroglia-located enzyme glutamine synthetase (GS) catalyzes the ATP-dependent condensation of ammonia and glutamate to form glutamine, thus playing a central role in glutamate and glutamine homoeostasis. However, GS is also expressed in numerous oligodendrocytes (OLs), another class of glial cells implicated in mood disorder pathology. To learn more about the role of glia-associated GS in mental illnesses, we decided to find out if numerical densities of glial cells immunostained for the enzyme protein differ between subjects with major depressive disorder, bipolar disorder (BD), and psychically healthy control cases. Counting of GS expressing astrocytes (ACs) and OLs in eight cortical and two subcortical brain regions of subjects with mood disorder (N = 14), BD (N = 15), and controls (N = 16) revealed that in major depression the densities of ACs were significantly reduced in some cortical but not subcortical gray matter areas, whereas no changes were found for OLs. In BD no alterations of GS-immunoreactive glia were found. From our findings we conclude that (1) GS expressing ACs are prominently involved in glutamate-related disturbances in major depression, but not in BD and (2) GS expressing OLs, though being present in significant numbers in prefrontal cortical areas, play a minor (if any) role in mood disorder pathology. The latter assumption is supported by findings of others showing that - at least in the mouse brain cortex - GS immunoreactive oligodendroglial cells are unable to contribute to the glutamate-glutamine-cycle due to the complete lack of amino acid transporters (Takasaki et al., 2010).
Huang, Wenming; Tian, Yujia; Li, Shengli; Wu, Zhaohai; Cao, Zhijun
2017-06-27
The objective of this study was to determine the effect of reduced energy density of close-up diets on ruminal fermentation parameters in transition cows. Fourteen Holstein dry cows were blocked and assigned randomly to three groups fed a high energy density diet (HD, 1.62 Mcal of net energy for lactation (NEL )/kg dry matter (DM)), or a middle energy density diet (MD, 1.47 Mcal NEL /kg DM), or a low energy density diet (LD, 1.30 Mcal NEL /kg DM) prepartum, and were fed the same diet postpartum. The reduced energy density diets decreased the average dry matter intake (DMI) prepartum and tended to increase the DMI postpartum. The ruminal pH of the LD group was significantly higher prepartum and lower during the first week of lactation compared with the other two groups. The reduced energy density diet depressed the average ruminal concentration of propionate and butyrate prepartum, and increased the average concentration of total volatile fatty acids (VFA) postpartum. The LD group had higher populations of Butyrivibrio fibrisolvens and Ruminococcus flavefaciens relative to HD and MD groups on 7 days in milk. In conclusion, the cows fed reduced energy density diet prepartum had higher VFA concentration, but were more susceptible to subacute ruminal acidosis postpartum. © 2017 Japanese Society of Animal Science.
Directory of Open Access Journals (Sweden)
Montserrat Barriga
Full Text Available The damaging effects of high plasma levels of cholesterol in the cardiovascular system are widely known, but little attention has been paid to direct effects on cardiomyocyte function. We therefore aimed at testing the hypothesis that Low Density Lipoprotein (LDL cholesterol affects calcium dynamics and signal propagation in cultured atrial myocytes. For this purpose, mRNA and protein expression levels were determined by real time PCR and western blot analysis, respectively, and intracellular calcium was visualized in fluo-4 loaded atrial HL-1 myocyte cultures subjected to field stimulation. At low stimulation frequencies all cultures had uniform calcium transients at all tested LDL concentrations. However, 500 µg LDL/mL maximally reduced the calcium transient amplitude by 43% from 0.30 ± 0.04 to 0.17 ± 0.02 (p<0.05. Moreover, LDL-cholesterol dose-dependently increased the fraction of alternating and irregular beat-to-beat responses observed when the stimulation interval was shortened. This effect was linked to a concurrent reduction in SERCA2, RyR2, IP3RI and IP3RII mRNA levels. SERCA2 protein levels were also reduced by 43% at 200 µg LDL/mL (p<0.05 and SR calcium loading was reduced by 38 ± 6% (p<0.001. By contrast, HDL-cholesterol had no significant effect on SERCA expression or SR calcium loading. LDL-cholesterol also slowed the conduction velocity of the calcium signal from 3.2+0.2 mm/s without LDL to 1.7 ± 0.1 mm/s with 500 µg LDL/mL (p<0.05. This coincided with a reduction in Cx40 expression (by 44 ± 3%; p<0.05 for mRNA and by 79 ± 2%; p<0.05 for Cx40 protein at 200 µg/ml LDL whereas the Cx-43 expression did not significantly change. In conclusion, LDL-cholesterol destabilizes calcium handling in cultured atrial myocytes subjected to rapid pacing by reducing SERCA2 and Cx40 expression and by slowing the conduction velocity of the calcium signal.
Cabello, Nuria; Llach, Anna; Vallmitjana, Alexander; Benítez, Raúl; Badimon, Lina; Cinca, Juan; Llorente-Cortés, Vicenta; Hove-Madsen, Leif
2013-01-01
The damaging effects of high plasma levels of cholesterol in the cardiovascular system are widely known, but little attention has been paid to direct effects on cardiomyocyte function. We therefore aimed at testing the hypothesis that Low Density Lipoprotein (LDL) cholesterol affects calcium dynamics and signal propagation in cultured atrial myocytes. For this purpose, mRNA and protein expression levels were determined by real time PCR and western blot analysis, respectively, and intracellular calcium was visualized in fluo-4 loaded atrial HL-1 myocyte cultures subjected to field stimulation. At low stimulation frequencies all cultures had uniform calcium transients at all tested LDL concentrations. However, 500 µg LDL/mL maximally reduced the calcium transient amplitude by 43% from 0.30±0.04 to 0.17±0.02 (p<0.05). Moreover, LDL-cholesterol dose-dependently increased the fraction of alternating and irregular beat-to-beat responses observed when the stimulation interval was shortened. This effect was linked to a concurrent reduction in SERCA2, RyR2, IP3RI and IP3RII mRNA levels. SERCA2 protein levels were also reduced by 43% at 200 µg LDL/mL (p<0.05) and SR calcium loading was reduced by 38±6% (p<0.001). By contrast, HDL-cholesterol had no significant effect on SERCA expression or SR calcium loading. LDL-cholesterol also slowed the conduction velocity of the calcium signal from 3.2+0.2 mm/s without LDL to 1.7±0.1 mm/s with 500 µg LDL/mL (p<0.05). This coincided with a reduction in Cx40 expression (by 44±3%; p<0.05 for mRNA and by 79±2%; p<0.05 for Cx40 protein at 200 µg/ml LDL) whereas the Cx-43 expression did not significantly change. In conclusion, LDL-cholesterol destabilizes calcium handling in cultured atrial myocytes subjected to rapid pacing by reducing SERCA2 and Cx40 expression and by slowing the conduction velocity of the calcium signal. PMID:23516438
Forwood, Suzanna E; Ahern, Amy L; Marteau, Theresa M; Jebb, Susan A
2015-06-25
Swaps are often used to encourage healthier food choices, but there is little evidence of their effectiveness. The current study assessed the impact of offering swaps on groceries purchased within a bespoke online supermarket; specifically the objective was to measure the impact on energy density (ED) of food purchases following the offer of lower ED alternatives (a) at point of selection or at checkout, and (b) with or without explicit consent to receive swap prompts. Participants were asked to complete a 12-item shopping task within an online shopping platform, developed for studying food purchasing. 1610 adults were randomly assigned to a no swap control condition or to one of four interventions: consented swaps at selection; consented swaps at checkout; imposed swaps at selection; or imposed swaps at checkout. Each swap presented two lower ED options from the same category as the participant's chosen food. Swap acceptance rate and purchased food ED were the primary outcomes. Of the mean 12.36 (SD 1.26) foods purchased, intervention participants were offered a mean of 4.1 (SD 1.68) swaps, with the potential to reduce the ED of purchased food (effect (95% CI): -83 kJ/100 g (-110 - -56), p = <0.0001). A median of one swap (IQR 0 to 2) was accepted, not significantly reducing the purchased food ED (effect (95% CI): -24 kJ/100 g (4 - -52), p = 0.094). More swaps were accepted when offered at selection than at checkout (OR (95% CI) = 1.224 (1.11 - 1.35), p < 0.0001), but no differences were seen with consent. Purchased food ED was unaffected by point of swap or consent, but reduced with number of swaps accepted (effect per swap (95% CI) = -24 kJ/100 g (-35 - -14), p < 0.0001). Within category swaps did not reduce the ED of food purchases reflecting the observation that the use of swaps within an on-line shopping platform offered small potential gains in ED and a minority was accepted.
Energy Technology Data Exchange (ETDEWEB)
Kikuchi, Ryota; Misaka, Takashi; Obayashi, Shigeru, E-mail: rkikuchi@edge.ifs.tohoku.ac.jp [Institute of Fluid Science, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan)
2015-10-15
An integrated method of a proper orthogonal decomposition based reduced-order model (ROM) and data assimilation is proposed for the real-time prediction of an unsteady flow field. In this paper, a particle filter (PF) and an ensemble Kalman filter (EnKF) are compared for data assimilation and the difference in the predicted flow fields is evaluated focusing on the probability density function (PDF) of the model variables. The proposed method is demonstrated using identical twin experiments of an unsteady flow field around a circular cylinder at the Reynolds number of 1000. The PF and EnKF are employed to estimate temporal coefficients of the ROM based on the observed velocity components in the wake of the circular cylinder. The prediction accuracy of ROM-PF is significantly better than that of ROM-EnKF due to the flexibility of PF for representing a PDF compared to EnKF. Furthermore, the proposed method reproduces the unsteady flow field several orders faster than the reference numerical simulation based on the Navier–Stokes equations. (paper)
Kikuchi, Ryota; Misaka, Takashi; Obayashi, Shigeru
2015-10-01
An integrated method of a proper orthogonal decomposition based reduced-order model (ROM) and data assimilation is proposed for the real-time prediction of an unsteady flow field. In this paper, a particle filter (PF) and an ensemble Kalman filter (EnKF) are compared for data assimilation and the difference in the predicted flow fields is evaluated focusing on the probability density function (PDF) of the model variables. The proposed method is demonstrated using identical twin experiments of an unsteady flow field around a circular cylinder at the Reynolds number of 1000. The PF and EnKF are employed to estimate temporal coefficients of the ROM based on the observed velocity components in the wake of the circular cylinder. The prediction accuracy of ROM-PF is significantly better than that of ROM-EnKF due to the flexibility of PF for representing a PDF compared to EnKF. Furthermore, the proposed method reproduces the unsteady flow field several orders faster than the reference numerical simulation based on the Navier-Stokes equations.
Fakkert, Ingrid E.; Abma, Elske Marije; Westrik, Iris G.; Lefrandt, Joop D.; Wolffenbuttel, Bruce H. R.; Oosterwijk, Jan C.; Slart, Riemer H. J. A.; van der Veer, Eveline; de Bock, Geertruida H.; Mourits, Marian J. E.
AIM: Risk-reducing salpingo-oophorectomy (RRSO) reduces ovarian cancer risk in BRCA mutation carriers. RRSO is assumed to decrease bone mineral density (BMD) and increase fracture risk more than natural menopause. We aimed to compare BMD and fracture incidence after premenopausal RRSO to general
Real-time electron dynamics simulation of two-electron transfer reactions induced by nuclear motion
Suzuki, Yasumitsu; Yamashita, Koichi
2012-04-01
Real-time electron dynamics of two-electron transfer reactions induced by nuclear motion is calculated by three methods: the numerically exact propagation method, the time-dependent Hartree (TDH) method and the Ehrenfest method. We find that, as long as the nuclei move as localized wave packets, the TDH and Ehrenfest methods can reproduce the exact electron dynamics of a simple charge transfer reaction model containing two electrons qualitatively well, even when nonadiabatic transitions between adiabatic states occur. In particular, both methods can reproduce the cases where a complete two-electron transfer reaction occurs and those where it does not occur.
Lawler, S.; Denton, M.; Ferreira, C.
2013-12-01
Recent tropical storm activity in the Chesapeake Bay and a potential increase in the predicted frequency and magnitude of weather systems have drawn increased attention to the need for improved tools for monitoring, modeling and predicting the magnitude of storm surge, coastal flooding and the respective damage to infrastructure and wetland ecosystems. Among other forms of flood protection, it is believed that coastal wetlands and vegetation can act as a natural barrier that slows hurricane flooding, helping to reduce the impact of storm surge. However, quantifying the relationship between the physical process of storm surge and its attenuation by wetland vegetation is an active area of research and the deployment of in-situ measuring devices is crucial to data collection efforts in this field. The United States Geological Survey (USGS) mobile storm-surge network has already successfully provided a framework for evaluating hurricane induced storm surge water levels on a regional scale through the use of in-situ devices installed in areas affected by storm surge during extreme events. Based on the success of the USGS efforts, in this study we adapted the monitoring network to cover relatively small areas of wetlands and coastal vegetation with an increased density of sensors. Groups of 6 to 10 water level sensors were installed in sites strategically selected in three locations on the Virginia coast of the lower Chesapeake Bay area to monitor different types of vegetation and the resulting hydrodynamic patterns (open coast and inland waters). Each group of sensors recorded time series data of water levels for both astronomical tide circulation and meteorological induced surge. Field campaigns were carried out to survey characteristics of vegetation contributing to flow resistance (i.e. height, diameter and stem density) and mapped using high precision GPS. A geodatabase containing data from field campaigns will support the development and calibration of
Two-electron reduction of ethylene carbonate: a quantum chemistry re-examination of mechanisms
Leung, Kevin
2013-01-01
Passivating solid-electrolyte interphase (SEI) films arising from electrolyte decomposition on low-voltage lithium ion battery anode surfaces are critical for battery operations. We review the recent theoretical literature on electrolyte decomposition and emphasize the modeling work on two-electron reduction of ethylene carbonate (EC, a key battery organic solvent). One of the two-electron pathways, which releases CO gas, is re-examined using simple quantum chemistry calculations. Excess electrons are shown to preferentially attack EC in the order (broken EC^-) > (intact EC^-) > EC. This confirms the viability of two electron processes and emphasizes that they need to be considered when interpreting SEI experiments. An estimate of the crossover between one- and two-electron regimes under a homogeneous reaction zone approximation is proposed.
Vacuum polarization screening corrections to the ground state energy of two-electron ions
Artemiev, A N; Yerokhin, V A
1997-01-01
Vacuum polarization screening corrections to the ground state energy of two-electron ions are calculated in the range $Z=20-100$. The calculations are carried out for a finite nucleus charge distribution.
Pitkänen, T. P.; Käyhkö, N.
2017-08-01
Mapping structural changes in vegetation dynamics has, for a long time, been carried out using satellite images, orthophotos and, more recently, airborne lidar acquisitions. Lidar has established its position as providing accurate material for structure-based analyses but its limited availability, relatively short history, and lack of spectral information, however, are generally impeding the use of lidar data for change detection purposes. A potential solution in respect of detecting both contemporary vegetation structures and their previous trajectories is to combine lidar acquisitions with optical remote sensing data, which can substantially extend the coverage, span and spectral range needed for vegetation mapping. In this study, we tested the simultaneous use of a single low-density lidar data set, a series of Landsat satellite frames and two high-resolution orthophotos to detect vegetation succession related to grassland overgrowth, i.e. encroachment of woody plants into semi-natural grasslands. We built several alternative Random Forest models with different sets of variables and tested the applicability of respective data sources for change detection purposes, aiming at distinguishing unchanged grassland and woodland areas from overgrown grasslands. Our results show that while lidar alone provides a solid basis for indicating structural differences between grassland and woodland vegetation, and orthophoto-generated variables alone are better in detecting successional changes, their combination works considerably better than its respective parts. More specifically, a model combining all the used data sets reduces the total error from 17.0% to 11.0% and omission error of detecting overgrown grasslands from 56.9% to 31.2%, when compared to model constructed solely based on lidar data. This pinpoints the efficiency of the approach where lidar-generated structural metrics are combined with optical and multitemporal observations, providing a workable framework to
Bijland, Silvia; Pieterman, Elsbet J; Maas, Annemarie C E; van der Hoorn, José W A; van Erk, Marjan J; van Klinken, Jan B; Havekes, Louis M; van Dijk, Ko Willems; Princen, Hans M G; Rensen, Patrick C N
2010-08-13
The peroxisome proliferator-activated receptor alpha (PPARalpha) activator fenofibrate efficiently decreases plasma triglycerides (TG), which is generally attributed to enhanced very low density lipoprotein (VLDL)-TG clearance and decreased VLDL-TG production. However, because data on the effect of fenofibrate on VLDL production are controversial, we aimed to investigate in (more) detail the mechanism underlying the TG-lowering effect by studying VLDL-TG production and clearance using APOE*3-Leiden.CETP mice, a unique mouse model for human-like lipoprotein metabolism. Male mice were fed a Western-type diet for 4 weeks, followed by the same diet without or with fenofibrate (30 mg/kg bodyweight/day) for 4 weeks. Fenofibrate strongly lowered plasma cholesterol (-38%) and TG (-60%) caused by reduction of VLDL. Fenofibrate markedly accelerated VLDL-TG clearance, as judged from a reduced plasma half-life of glycerol tri[(3)H]oleate-labeled VLDL-like emulsion particles (-68%). This was associated with an increased post-heparin lipoprotein lipase (LPL) activity (+110%) and an increased uptake of VLDL-derived fatty acids by skeletal muscle, white adipose tissue, and liver. Concomitantly, fenofibrate markedly increased the VLDL-TG production rate (+73%) but not the VLDL-apolipoprotein B (apoB) production rate. Kinetic studies using [(3)H]palmitic acid showed that fenofibrate increased VLDL-TG production by equally increasing incorporation of re-esterified plasma fatty acids and liver TG into VLDL, which was supported by hepatic gene expression profiling data. We conclude that fenofibrate decreases plasma TG by enhancing LPL-mediated VLDL-TG clearance, which results in a compensatory increase in VLDL-TG production by the liver.
Coulomb Repulsion Effect in Two-electron Non-adiabatic Tunneling through a One-level redox Molecule
DEFF Research Database (Denmark)
Medvedev, Igor M.; Kuznetsov, Alexander M.; Ulstrup, Jens
2009-01-01
is representative of electrochemical scanning tunneling microscopy or a pair of electrochemical nanoscale electrodes. The two-electron transfer molecular system also represents redox molecules with three electrochemically accessible oxidation states, rather than only two states such as comprehensively studied...... conductance/bias voltage correlation can have up to four peaks even for a single-level redox molecule. The peak position, height, and width are determined by the oxidized and reduced states of both the ionization and affinity levels of the molecule and depend crucially on the Debye screening of the electric...
Bobek, P; Kuniak, L; Ozdín, L
1993-01-01
In male rats fed a diet containing 1.5% cholesterol and 5% of dried mushroom (Pleurotus ostreatus) a significantly reduced accumulation of cholesterol in serum (by 45%) and the liver (by 15%) was observed at the end of the 12th week of the experiment. The decrease in serum cholesterol level by more than 90% is a consequence of the decreased cholesterol concentration of very-low-density lipoproteins (VLDL) and of low-density lipoproteins. Consumption of P. ostreatus reduces the total VLDL entry into the circulation by 19% and accelerates (by 49%) fractional turnover rate of VLDL.
Schwerdtfeger, Christine A; Mazziotti, David A
2009-06-14
Quantum phase transitions in N-particle systems can be identified and characterized by the movement of the two-particle reduced density matrix (2-RDM) along the boundary of its N-representable convex set as a function of the Hamiltonian parameter controlling the phase transition [G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 74, 012501 (2006)]. For the one-dimensional transverse Ising model quantum phase transitions as well as their finite-lattice analogs are computed and characterized by the 2-RDM movement with respect to the transverse magnetic field strength g. The definition of a 2-RDM "speed" quantifies the movement of the 2-RDM per unit of g, which reaches its maximum at the critical point of the phase transition. For the infinite lattice the convex set of 2-RDMs and the 2-RDM speed are computed from the exact solution of the 2-RDM in the thermodynamic limit of infinite N [P. Pfeuty, Ann. Phys. 57, 79 (1970)]. For the finite lattices we compute the 2-RDM convex set and its speed by the variational 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)] in which approximate ground-state 2-RDMs are calculated without N-particle wave functions by using constraints, known as N-representability conditions, to restrict the 2-RDMs to represent quantum system of N fermions. Advantages of the method include: (i) rigorous lower bounds on the ground-state energies, (ii) polynomial scaling of the calculation with N, and (iii) independence of the N-representability conditions from a reference wave function, which enables the modeling of multiple quantum phases. Comparing the 2-RDM convex sets for the finite- and infinite-site lattices reveals that the variational 2-RDM method accurately captures the shape of the convex set and the signature of the phase transition in the 2-RDM movement. From the 2-RDM all one- and two-particle expectation values (or order parameters) of the quantum Ising model can also be computed including the pair correlation function, which
ATLAS proton-proton event containing two electrons and two muons
ATLAS Collaboration
2011-01-01
An event with two identified muons and two identified electrons from a proton- proton collision in ATLAS. This event is consistent with coming from two Z particles decaying: one Z decays to two muons, the other to two electrons. Such events are produced by Standard Model processes without Higgs particles. They are also a possible signature for Higgs particle production, but many events must be analysed together in order to tell if there is a Higgs signal. The two muons are picked out as red tracks penetrating right through the detector. The two electrons are picked out as green tracks in the central, inner detector, matching narrow green clusters of energy in the barrel part of the calorimeters. The inset at the bottom right shows a map of the energy seen in the detector: the two big yellow spikes correspond to the two electrons.
Study of two-electron jumps in relaxation of Coulomb glasses
Energy Technology Data Exchange (ETDEWEB)
Bergli, J. [Department of Physics, University of Oslo, Blindern (Norway); Somoza, A.M.; Ortuno, M. [Departamento de Fisica - CIOyN, Universidad de Murcia (Spain)
2009-12-15
A long-standing debate in the theory of hopping insulators concerns the role of multi-electron transitions in the dynamics of the system. The natural assumption is that as temperature is lowered, two-electron transitions will play an increasingly important role since they provide a way of tunneling through additional energy barriers which would be energetically unfavorable as successive one-electron transitions. This was disputed in[1], but later it was seen in[2]. The reason for this discrepancy is not clear and deserves further attention. One point where the two approaches diverged was in the selection and weighting of the two-electron transitions relative to one-electron transitions. We present calculations of the transition rates to second order in the tunneling matrix element, which will be used in improved numerical studies. We compare results for only one-electron jumps with results including also two-electron jumps. (Abstract Copyright [2009], Wiley Periodicals, Inc.)
Benchmark values for molecular two-electron integrals arising from the Dirac equation
Baǧcı, A.; Hoggan, P. E.
2015-02-01
The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab initio calculations on molecules are evaluated. Compact, arbitrarily accurate expressions are obtained. They are expressed through molecular auxiliary functions and evaluated with the numerical Global-adaptive method for arbitrary values of parameters in the noninteger Slater-type orbitals. Highly accurate benchmark values are presented for these integrals. The convergence properties of new molecular auxiliary functions are investigated. The comparison for two-center two-electron integrals is made with results obtained from single center expansions by translation of the wave function to a single center with integer principal quantum numbers and results obtained from the Cuba numerical integration algorithm, respectively. The procedures discussed in this work are capable of yielding highly accurate two-center two-electron integrals for all ranges of orbital parameters.
Benchmark values for molecular two-electron integrals arising from the Dirac equation.
Bağcı, A; Hoggan, P E
2015-02-01
The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab initio calculations on molecules are evaluated. Compact, arbitrarily accurate expressions are obtained. They are expressed through molecular auxiliary functions and evaluated with the numerical Global-adaptive method for arbitrary values of parameters in the noninteger Slater-type orbitals. Highly accurate benchmark values are presented for these integrals. The convergence properties of new molecular auxiliary functions are investigated. The comparison for two-center two-electron integrals is made with results obtained from single center expansions by translation of the wave function to a single center with integer principal quantum numbers and results obtained from the Cuba numerical integration algorithm, respectively. The procedures discussed in this work are capable of yielding highly accurate two-center two-electron integrals for all ranges of orbital parameters.
Role of Interactions in Electronic Structure of a Two-Electron Quantum Dot Molecule
Institute of Scientific and Technical Information of China (English)
DONG Qing-Rui; XU Ying-Qiang; ZHANG Shi-Yong; NIU Zhi-Chuan
2004-01-01
@@ We have studied a two-electron quantum dot molecule in a magnetic field. The electron interaction is treated accurately by the direct diagonalization of the Hamiltonian matrix. We calculate two lowest energy levels of the two-electron quantum dot molecule in a magnetic field. Our results show that the electron interactions are significant, as they can change the total spin of the two-electron ground state of the system by adjusting the magnetic field between S = 0 and S = 1. The energy difference △E between the lowest S = 0 and S = 1 states is shown as a function of the axial magnetic field. We found that the energy difference between the lowest S = 0 and S = 1 states in the strong-B S = 0 state varies linearly. Our results provide a possible realization for a qubit to be fabricated by current growth techniques.
Akakin, Dilek; Martinez-Diaz, Hildabelis; Chen, Huan-Xin; Roper, Steven N
2013-05-01
Cortical dysplasia (CD) is strongly associated with intractable epilepsy, probably due to hyperexcitability of neuronal networks. However, the underlying mechanisms are not completely understood. GABAergic interneurons provide major inhibitory function in the CNS and have different subtypes, but it is not clear how each subtype is affected in CD during early post-natal development. We have examined the developmental alterations of the densities of two major subtypes of interneurons, parvalbumin (PV)- and somatostatin (SS)-expressing interneurons in an animal model of CD, in utero irradiation, using immunocytochemistry. We found that the density of PV- and SS-positive interneurons increases significantly in CD and controls during the first three weeks of postnatal life. However, compared to controls, the densities of both subtypes are significantly decreased in CD and heterotopia at all age groups although the time of onset for both PV and SS expression remained unchanged. Our results indicate that the densities of both PV- and SS-positive interneurons are significantly decreased in CD and heterotopia, which may be one important mechanism leading to hyperexcitability of CD.
Bijland, S.; Pieterman, E.J.; Maas, A.C.E.; Hoorn, J.W.A. van der; Erk, M.J. van; Klinken, J.B. van; Havekes, L.M.; Dijk, K.W. van; Princen, H.M.G.; Rensen, P.C.N.
2010-01-01
The peroxisome proliferator-activated receptor alpha (PPARα) activator fenofibrate efficiently decreases plasma triglycerides (TG), which is generally attributed to enhanced very low density lipoprotein (VLDL)-TG clearance and decreased VLDL-TG production. However, because data on the effect of feno
DEFF Research Database (Denmark)
Nielsen, I. L. F.; Rasmussen, S.E.; Mortensen, Alicja;
2005-01-01
Anthocyanin-rich beverages have shown beneficial effects on coronary heart disease in epidemiological and intervention studies. In the present study, we investigated the effect of black currant anthocyanins on atherosclerosis. Watanabe Heritable Hyperlipidemic rabbits (n = 61) were fed either...... a purified anthocyanin fraction front black currants, a black currant juice, probucol or control diet for 16 weeks. Purified anthocyanins significantly increased plasma cholesterol and low-density lipoprotein (LDL) cholesterol. Intake of black currant juice had no effect on total plasma cholesterol......, but lowered very-low-density lipoprotein (VLDL) cholesterol significantly. There were no significant effects of either purified anthocyanins or black currant juice on aortic cholesterol or development of atherosclerosis after 16 weeks. Probucol had no effect on plasma cholesterol but significantly lowered...
Zhang, Wenjing; Zhao, Xinmei; Xiao, Ying; Chen, Jianmin; Han, Pengfei; Zhang, Jingyao; Fu, Haiying; James Kang, Y
2016-07-13
Depressed capillary density is associated with myocardial ischemic infarction, in which hypoxia-inducible factor 1α (HIF-1α) is increased. The present study was undertaken to examine changes in the angiogenic factors whose expression is regulated by HIF-1 and their relation to the depressed capillary density in the Rhesus monkey model of myocardial ischemic infarction. Male Rhesus monkeys 2-3 years old were subjected to myocardial ischemia by permanent ligation of left anterior descending (LAD) artery leading to the development of myocardial infarction. Eight weeks after LAD ligation, copper concentrations, myocardial histological changes and capillary density were examined, along with Western blot and immunohistochemical analysis of angiogenic factors and detection of HIF-1 activity. Capillary density was significantly decreased but the concentrations of HIF-1α and HIF-1β were significantly increased in the infarct area. However, the levels of mRNA and protein for VEGF and VEGFR1 were significantly decreased. Other HIF-1 regulated angiogenic factors, including Tie-2, Ang-1 and FGF-1, were also significantly depressed, but vascular destabilizing factor Ang-2 was significantly increased. Copper concentrations were depressed in the infarct area. Copper-independent HIF-1 activity was increased shown by the elevated mRNA level of IGF-2, a HIF-1 target gene. Removal of copper by a copper chelator, tetraethylenepentamine, from primary cultures of neonatal rat cardiomyocytes also suppressed the expression of HIF-1 regulated VEGF and BNIP3, but not IGF-2. The data suggest that under ischemic conditions, copper loss suppressed the expression of critical angiogenic genes regulated by HIF-1, but did not affect copper-independent HIF-1 activation of gene expression. This copper-dependent dysregulation of angiogenic gene expression would contribute to the pathogenesis of myocardial ischemic infarction.
Van Aggelen, Helen; Bultinck, Patrick; Verstichel, Brecht; Van Neck, Dimitri; Ayers, Paul W
2009-07-21
The behaviour of diatomic molecules is examined using the variational second-order density matrix method under the P, Q and G conditions. It is found that the method describes the dissociation limit incorrectly, with fractional charges on the well-separated atoms. This can be traced back to the behaviour of the energy versus the number of electrons for the isolated atoms. It is shown that the energies for fractional charges are much too low.
Jamieson, Jennifer A; Ryz, Natasha R; Taylor, Carla G; Weiler, Hope A
2008-08-01
New strategies to improve Ca absorption and bone health are needed to address the current state of osteoporosis prevention and management. Inulin-type fructans have shown great promise as a dietary intervention strategy, but have not yet been tested in a young female model. Our objective was to investigate the effect of long chain (LC) inulin on bone mineralization and density in growing, female rats, as well as the quality of growth. Weanling Sprague-Dawley rats were assigned to inulin or cellulose treatments for either 4 or 8 weeks. Growth was measured weekly and quality of growth assessed using fat pad weights and dual-energy X-ray absorptiometry (DXA). Whole body (WB) and selected regions were analysed for bone mineral density (BMD) and body composition by DXA. Serum markers of bone turnover were assessed by enzyme-linked immunosorbent assays. Ca and P concentrations were determined in excised femurs by inductively coupled plasma spectrometry. Feeding inulin resulted in 4 % higher femoral weight (adjusted for body weight) and 6 % less feed intake. Inulin did not affect WB or regional BMD, but was associated with a 28 % lower parametrial fat pad mass, 21 % less WB fat mass and 5 % less WB mass. In summary, LC-inulin lowered body fat mass, without consequence to bone density in growing female rats.
Relaxation and Dephasing in a Two-Electron 13C Nanotube Double Quantum Dot
DEFF Research Database (Denmark)
Churchill, H O H; Kuemmeth, Ferdinand; Harlow, J W;
2009-01-01
We use charge sensing of Pauli blockade (including spin and isospin) in a two-electron 13C nanotube double quantum dot to measure relaxation and dephasing times. The relaxation time T1 first decreases with a parallel magnetic field and then goes through a minimum in a field of 1.4 T. We attribute...
Observation and spectroscopy of a two-electron Wigner molecule in an ultraclean carbon nanotube
DEFF Research Database (Denmark)
Pecker, S.; Kuemmeth, Ferdinand; Secchi, A.;
2013-01-01
Two electrons on a string form a simple model system where Coulomb interactions are expected to play an interesting role. In the presence of strong interactions, these electrons are predicted to form a Wigner molecule, separating to the ends of the string. This spatial structure is believed...
Calculation of differential cross section for dielectronic recombination with two-electron uranium
Lyashchenko, Konstantin N
2016-01-01
Calculation of the differential cross section for the dielectronic recombination with two-electron uranium within the framework of QED is presented. The polarization of the emitted photon is investigated. The contributions of the Breit interaction and the interference of the photon multipoles are studied.
Institute of Scientific and Technical Information of China (English)
胡义镇; 安静仪; 蒋丽金
1994-01-01
In this study the spectroscopic characteristics of a water-soluble derivative of hypocrellin A (HA), 14-dehydroxy-15-deacetyl-hypocrellin A-13-sulfonate(13-SO3Na-DDHA),and its one- and two-electron reduction products have been investigated. From the changes in absorbance with pH it was observed that the two phenolic hydroxy groups at C-3 and C-10 positions of 13-SO3Na-DDHA or HA dissociated stepwise with increase of pH values. The pKa values for 13-SO3Na-DDHA and HA were determined using an effective method established in this study. Attempts were also made to use absorption and ESR spectroscopies to study the photoreduction of 13-SO3Na-DDHA. It was found that 13-SO3Na-DDHA was directly reduced to its two-electron reduction product in buffered aqueous solution (pH 7. 7). However, in DMF-buffer (1 :1/ v : v,pH 7. 7), it proceeded with one-electron reduction to generate its semiquinone radical anions. The semiquinone radical anions decayed according to second-order kinetics. indicating that the terminatio
Jones, Jennifer L; Comperatore, Michael; Barona, Jacqueline; Calle, Mariana C; Andersen, Catherine; McIntosh, Mark; Najm, Wadie; Lerman, Robert H; Fernandez, Maria Luz
2012-03-01
The objective was to assess the impact of a Mediterranean-style, low-glycemic-load diet (control group, n = 41) and the same diet plus a medical food (MF) containing phytosterols, soy protein, and extracts from hops and Acacia (MF group, n = 42) on lipoprotein atherogenicity in women with metabolic syndrome. Plasma lipids, apolipoproteins (apos), lipoprotein subfractions and particle size, low-density lipoprotein (LDL) oxidation, and lipoprotein (a) were measured at baseline, week 8, and week 12 of the intervention. Three-day dietary records were collected at the same time points to assess compliance. Compared with baseline, women decreased energy intake from carbohydrate (P lipoproteins, large very low-density lipoprotein (P lipoprotein to smaller high-density lipoprotein particles was increased (P lipoprotein (a) (P lipoproteins, oxidized LDL, and apo B. Inclusion of an MF may have an additional effect in reducing apo B. Copyright Â© 2012 Elsevier Inc. All rights reserved.
Huang, Wenming; Tian, Yujia; Wang, Yajing; Simayi, Aminamu; Yasheng, Amingguli; Wu, Zhaohai; Li, Shengli; Cao, Zhijun
2014-01-01
Energy intake prepartum is critically important to health, milk performance, and profitability of dairy cows. The objective of this study was to determine the effect of reduced energy density of close-up diets on dry matter intake (DMI), lactation performance and energy balance (EB) in multiparous Holstein cows which were housed in a free-stall barn and fed for ad libitum intake. Thirty-nine dry cows were blocked and assigned randomly to three groups fed a high energy density diet [HD, n = 13; 6.8 MJ of net energy for lactation (NEL)/kg; 14.0% crude protein (CP) ], or a middle energy density diet (MD, n = 13; 6.2 MJ NEL/kg; 14.0% CP), or a low energy density diet (LD, n = 13; 5.4 MJ NEL/kg; 14.0% CP) from d 21 before expected day of calving. After parturition, all cows were fed the same lactation diet to d 70 in milk (DIM). The DMI and NEL intake prepartum were decreased by the reduced energy density diets (P consumption for HD, MD and LD groups were 149.8%, 126.2% and 101.1% of their calculated energy requirements prepartum (P < 0.05), and 72.7%, 73.1% and 75.2% during the first 4 wk postpartum, respectively. In conclusion, the low energy density prepartum diet was effective in controlling NEL intake prepartum, and was beneficial in increasing DMI and milk yield, and alleviating negative EB postpartum.
Nyczepir, A P; Reilly, C C; Okie, W R
1987-07-01
Percentage of mortality, growth suppression, and changes in free amino acid and reducing sugar content in root and (or) stem tissue of Nemaguard peach seedlings were studied in the greenhouse in relation to time and eight different initial population densities (Pi) of Criconemella xenoplax. After 90 and 180 days, free amino acid content in root tissue significantly increased with increasing nematode numbers. Suppression of root volume, dry root and stem weight, height increase, plant survival, and content of reducing sugars in root tissue were detected at 180 and 270 days and following pruning. All criteria were negatively correlated with nematode Pi. Changes in growth, metabolic parameters, and survival percentage were attributed to Pi density of C. xenoplax, duration of the experiment, and nematode reproduction rate.
Ozgocmen, Salih; Bulut, Serpil; Ilhan, Nevin; Gulkesen, Arif; Ardicoglu, Ozge; Ozkan, Yusuf
2005-01-01
Multiple sclerosis (MS) is a chronic disease and a major cause of disability in young adults. The aims of this study were to assess bone mass in patients with MS in comparison to healthy age- and sex-matched controls, and to evaluate factors influencing bone mineral density (BMD), and the relationship of the pain threshold at peripheral and axial sites with BMD in MS. Thirty-one patients with MS and 30 matched healthy controls participated in the study. The Kurtzke expanded disability status scale (EDSS) and the functional independence measure (FIM) were used to scale disability, mobility, and functional status. Serum 25(OH) vitamin D levels were measured. BMD was measured using dual X-ray absorptiometry (DXA). MS patients had significantly lower BMD at the lumbar spine (L2-L4) and femur trochanter compared to the matched controls. BMD of the lumbar spine was nearly 1 SD lower in MS patients compared with the healthy reference population (Z scores). MS patients had significantly lower vitamin D levels (17.3 ng/ml vs 43.1 ng/ml; P sunlight exposure and to increase their mobility. Specific strengthening exercises for hip and back muscles in MS patients would have a substantial impact on bone density, osteoporosis, fracture risk, and mobility.
Highly accurate wavefunctions for two-electron systems using two parameteres
Chauhan, Rabeet Singh
2015-01-01
It is shown for two electron atoms that ground-state wavefunctions of the form $\\Psi(\\vec{r_{1}}, \\vec{r_{2}})=\\phi(\\vec{r_{1}})\\phi(\\vec{r_{2}})(\\cosh ar_{1}+\\cosh ar_{2})(1+0.5 r_{12}e^{-b r_{12}})$ where $\\vec{r_{1}}$ and $\\vec{r_{2}}$ are the coordinates of two electrons and $r_{12}=|\\vec{r_{1}}-\\vec{r_{2}}|$, can be made highly accurate by optimizing $a$, $b$ and $\\phi$. This is done by solving a variationally derived equation for $\\phi$ for a given $a$ and $b$ and finding $a$ and $b$ so that the expectation value of the Hamiltonian is minimum. For the set $\\{a, b, \\phi\\}$ the values for various quantities obtained from the above wavefunction are compared with those given by $204$-parameter wavefunction of Koga et al. and are found to be matching quite accurately(within ppm) with them.
Energy Technology Data Exchange (ETDEWEB)
King, Paul W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lubner, Carolyn E [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Mulder, David W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Zhang, Peng [Duke University; Yuly, Jonathon [Duke University; Peters, John W. [Washington State University; Beratan, David N. [Duke University
2017-09-06
How can proteins drive two electrons from a redox active donor onto two acceptors at very different potentials and distances? And how can this transaction be conducted without dissipating very much energy or violating the laws of thermodynamics? Nature appears to have addressed these challenges by coupling thermodynamically uphill and downhill electron transfer reactions, using two-electron donor cofactors that have very different potentials for the removal of the first and second electron. Although electron bifurcation is carried out with near perfection from the standpoint of energy conservation and electron delivery yields, it is a biological energy transduction paradigm that has only come into focus recently. This Account provides an exegesis of the biophysical principles that underpin electron bifurcation.
Coulomb barrier and exchange interaction in dynamical two-electron systems
Gregoire, Maxwell; Lougovski, Pavel; Batelaan, Herman
2012-06-01
Recent electron sources can produce pulses containing multiple electrons that are confined both laterally and longitudinally. Given that the highest reported degeneracy for continuous sources of free electrons is about 10-4, it would be interesting to know the degeneracy for these pulsed sources. We previously studied one-dimensional two-electron degeneracy [1], and we now study three-dimensional two-electron degeneracy as a function of time. Our primary goal is to use this project as a necessary step to studying three-dimensional n-electron degeneracy. Our second goal is to develop a theory that predicts the outcome of Hasselbach's experiment demonstrating the Hanbury Brown-Twiss Effect [2] for free electrons.[4pt] [1] Lougovski P, and Batelaan H, Phys. Rev. A 84, 023417 (2011).[0pt] [2] Kiesel H, Renz A, and Hasselbach F, Nature. 418, 392-4 (2002).
A compact terahertz free-electron laser with two gratings driven by two electron-beams
Liu, Weihao; Lu, Yalin; Wang, Lin; Jia, Qika
2017-02-01
We proposed and investigated a novel terahertz free-electron laser, which is based on two gratings driven by two electron-beams. Two gratings are symmetrically arranged to form an open-cavity. Two electron-beams generate special Smith-Purcell radiations, respectively, from two gratings. When radiation interferes constructively, operation modes of the open-cavity are excited and then amplified by beam-wave interactions. By means of particle-in-cell simulations, we have shown that, with compact equipments and available electron-beams, this scheme can generate radiation with power and efficiency being higher than those of majority radiation sources in the vicinity region of 1 THz. It can promisingly be developed as a high-power, high-efficiency, and compact terahertz source for practice.
The structure of approximate two electron wavefunctions in intense laser driven ionization dynamics
Sato, Takeshi
2014-01-01
The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the previously proposed time-dependent extended Hartree-Fock (TD-EHF) method [Phys. Rev. A 51, 3999 (1995)] is equivalent to the multiconfiguration time-dependent Hartree-Fock method with two occupied orbitals. The latter wavefunction is further transformed into the natural expansion form, enabling the direct propagation of the natural orbitals (NOs). These methods, as well as the conventional time-dependent Hartree-Fock (TDHF) method, are numerically assessed for the description of ionization dynamics of one-dimensional helium atom model. This numerical analysis (i) explains the reason behind the well-known failure of TDHF method to describe tunneling ionization, (ii) demonstrates the interpretive power of the TD-EHF wavefunction both in the original nonorthogonal and the NO-based ...
Computation of energy states of hydrogenic quantum dot with two-electrons
Yakar, Y.; Özmen, A.; ćakır, B.
2016-03-01
In this study we have investigated the electronic structure of the hydrogenic quantum dot with two electrons inside an impenetrable potential surface. The energy eigenvalues and wavefunctions of the ground and excited states of spherical quantum dot have been calculated by using the Quantum Genetic Algorithm (QGA) and Hartree-Fock Roothaan (HFR) method, and the energies are investigated as a function of dot radius. The results show that as dot radius increases, the energy of quantum dot decreases.
Quantum Size Effects on Two Electrons and Two Holes in Double-Layer Quantum Dots
Institute of Scientific and Technical Information of China (English)
XIE Wen-Fang; ZHU Wu
2002-01-01
We propose a procedure to solve exactly the Schrodinger equation for a system of two electrons and two holes in a double-layer quantum dot by using the method of few-body physics. The features of the low-lying spectra have been deduced based on symmetry. The binding energies of the ground state are obtained as a function of the electron-to-hole mass ratio σ for a few values of the quantum dot size.
Two-Electron Energy Spectrum in a Parabolic Quantum Dot Under a Magnetic Field
Institute of Scientific and Technical Information of China (English)
XIE Wen-Fang
2003-01-01
Two interacting electrons in a harmonic oscillator potential under the influence of a perpendicular homo-geneous magnetic field are considered. The energies of two-electron quantum dots with the electron-LO-phonon couplingas a function of magnetic field are calculated. Calculations are made by using the method of few-body physics withinthe effective-mass approximation. Our results show that the electron-LO-phonon coupling effect is very important insemiconductor quantum dots.
Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian
2016-09-01
We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.
Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian
2016-09-28
We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.
Epstein, Nancy E.
2017-01-01
Background: Many spine surgeons recommend stringent weight loss, including bariatric bypass procedures, prior to “elective” spine surgery (should not be for axial back pain alone) in morbidly obese patients (defined by a body mass index (BMI) of >40 mg/kg2 or >35 mg/kg2 with two or more major comorbidities) to reduce their greater risk for major perioperative complications. Although bypasses typically lead to marked weight reduction and even reduced axial back pain, they also promote unrecognized and often insufficiently treated vitamin D deficiency and loss of bone mineral density. Methods: Morbidly obese patients who are under consideration for “elective” spine operations (other than for back pain alone) are often told to lose weight. Some choose to undergo bariatric bypass procedures, but are unaware of the potential risks/complications of these procedures. Results: Within the first 2 years following most bariatric bypass procedures, patients experience not only marked loss of weight and muscle mass, but also significant vitamin D deficiency and loss of bone mineral density, increasing their susceptibility to fractures. Nevertheless, some patients also experience a sufficient reduction of axial back pain to avoid spinal surgery. Conclusions: Morbidly obese patients under consideration for “elective” spine surgery may undergo bariatric bypass procedures that lead to a significant reduction of vitamin D levels and loss of bone mineral density. However, potential benefits may include a sufficient reduction of axial back pain to avoid surgery in a select subset of patients altogether. PMID:28217392
Rasakham, Khampaseuth; Schmidt, Heath D; Kay, Kevin; Huizenga, Megan N; Calcagno, Narghes; Pierce, R Christopher; Spires-Jones, Tara L; Sadri-Vakili, Ghazaleh
2014-01-01
Chronic cocaine exposure in both human addicts and in rodent models of addiction reduces prefrontal cortical activity, which subsequently dysregulates reward processing and higher order executive function. The net effect of this impaired gating of behavior is enhanced vulnerability to relapse. Previously we have shown that cocaine-induced increases in brain-derived neurotrophic factor (BDNF) expression in the medial prefrontal cortex (PFC) is a neuroadaptive mechanism that blunts the reinforcing efficacy of cocaine. As BDNF is known to affect neuronal survival and synaptic plasticity, we tested the hypothesis that abstinence from cocaine self-administration would lead to alterations in neuronal morphology and synaptic density in the PFC. Using a novel technique, array tomography and Golgi staining, morphological changes in the rat PFC were analyzed following 14 days of cocaine self-administration and 7 days of forced abstinence. Our results indicate that overall dendritic branching and total synaptic density are significantly reduced in the rat PFC. In contrast, the density of thin dendritic spines are significantly increased on layer V pyramidal neurons of the PFC. These findings indicate that dynamic structural changes occur during cocaine abstinence that may contribute to the observed hypo-activity of the PFC in cocaine-addicted individuals.
Directory of Open Access Journals (Sweden)
Khampaseuth Rasakham
Full Text Available Chronic cocaine exposure in both human addicts and in rodent models of addiction reduces prefrontal cortical activity, which subsequently dysregulates reward processing and higher order executive function. The net effect of this impaired gating of behavior is enhanced vulnerability to relapse. Previously we have shown that cocaine-induced increases in brain-derived neurotrophic factor (BDNF expression in the medial prefrontal cortex (PFC is a neuroadaptive mechanism that blunts the reinforcing efficacy of cocaine. As BDNF is known to affect neuronal survival and synaptic plasticity, we tested the hypothesis that abstinence from cocaine self-administration would lead to alterations in neuronal morphology and synaptic density in the PFC. Using a novel technique, array tomography and Golgi staining, morphological changes in the rat PFC were analyzed following 14 days of cocaine self-administration and 7 days of forced abstinence. Our results indicate that overall dendritic branching and total synaptic density are significantly reduced in the rat PFC. In contrast, the density of thin dendritic spines are significantly increased on layer V pyramidal neurons of the PFC. These findings indicate that dynamic structural changes occur during cocaine abstinence that may contribute to the observed hypo-activity of the PFC in cocaine-addicted individuals.
Nagaraju, Doddahalli Hanumantharayudu
2014-08-27
In this article, we report the synthesis of electrode materials based on two-dimensional (2D) heterostructures of V2O5 nanosheets (V2O5 NS) and reduced graphene oxide (rGO) electrodes for asymmetric supercapacitor applications. Specifically, the 2D V2O5 and rGO/V2O5 nanosheet electrodes showed a specific capacitance of 253 F g-1 and 635 F g-1, respectively at a current density of 1 A g-1. The capacitance of the heterostructures is almost 2.5 times higher than the 2D V2O5 nanosheets alone. The corresponding energy density of 39 Wh kg-1 and 79.5 Wh kg-1 were achieved for the two electrodes at a power density of 900 W kg-1 in an asymmetric supercapacitor configuration. The energy and power density using the nanosheet heterostructure are, to our knowledge, higher than any of those that were previously reported for asymmetric supercapacitors using V2O5 electrodes. This journal is
Li, Guoliang; Yin, Baofa; Wan, Xinrong; Wei, Wanhong; Wang, Guiming; Krebs, Charles J; Zhang, Zhibin
2016-01-01
Livestock grazing has shaped grassland ecosystems around the world. Previous studies indicated grazing showed various impacts on small rodents; however, most studies were conducted over 1-2 years without controlling for confounding factors such as immigration/emigration and predation in rodents. Brandt's voles (Lasiopodomys brandtii) are generally recognized as pests because of food overlap with domestic herbivores, but are also important for biodiversity conservation because they provide nests or food to many birds. Fully understanding the ecological relationship between domestic herbivores and small mammals is essential to making ecosystem management decisions. To address these needs, we carried out a field experiment during the period 2010-2013 to assess the effects of sheep grazing on vegetation and the population density of Brandt's voles along a gradient of three grazing intensities by using 12 large-scale enclosures. Responses of Brandt's voles to livestock grazing varied with grazing intensity and year. As compared to the control group, sheep grazing had no effect on vole abundance in the first year but an overall negative effect on vole abundance in the following 3 years. Successive grazing caused decreases in survival and male body mass of voles, but had no significant effect on fecundity. Negative effects of grazing were associated with a grazing-induced deterioration in both food quantity (reflected by biomass and cover of less-preferred plants), and food quality (measured by tannin and total phenol content). Our findings highlight the urgent need for more flexible management of yearly rotational grazing to optimize livestock production while maintaining species diversity and ecosystem health.
Schulte, K. L.; France, R. M.; McMahon, W. E.; Norman, A. G.; Guthrey, H. L.; Geisz, J. F.
2017-04-01
In this work we develop control over dislocation glide dynamics in GaxIn1-xP compositionally graded buffer layers (CGBs) through control of CuPt ordering on the group-III sublattice. The ordered structure is metastable in the bulk, so any glissile dislocation that disrupts the ordered pattern will release stored energy, and experience an increased glide force. Here we show how this connection between atomic ordering and dislocation glide force can be exploited to control the threading dislocation density (TDD) in GaxIn1-xP CGBs. When ordered GaxIn1-xP is graded from the GaAs lattice constant to InP, the order parameter η decreases as x decreases, and dislocation glide switches from one set of glide planes to the other. This glide plane switch (GPS) is accompanied by the nucleation of dislocations on the new glide plane, which typically leads to increased TDD. We develop control of the GPS position within a GaxIn1-xP CGB through manipulation of deposition temperature, surfactant concentration, and strain-grading rate. We demonstrate a two-stage GaxIn1-xP CGB from GaAs to InP with sufficiently low TDD for high performance devices, such as the 4-junction inverted metamorphic multi-junction solar cell, achieved through careful control the GPS position. Experimental results are analyzed within the context of a model that considers the force balance on dislocations on the two competing glide planes as a function of the degree of ordering.
Energy Technology Data Exchange (ETDEWEB)
Schulte, Kevin L.; France, Ryan M.; McMahon, William E.; Norman, Andrew G.; Guthrey, Harvey L.; Geisz, John F.
2016-11-17
In this work we develop control over dislocation glide dynamics in GaxIn1-xP compositionally graded buffer layers (CGBs) through control of CuPt ordering on the group-III sublattice. The ordered structure is metastable in the bulk, so any glissile dislocation that disrupts the ordered pattern will release stored energy, and experience an increased glide force. Here we show how this connection between atomic ordering and dislocation glide force can be exploited to control the threading dislocation density (TDD) in GaxIn1-xP CGBs. When ordered GaxIn1-xP is graded from the GaAs lattice constant to InP, the order parameter ..eta.. decreases as x decreases, and dislocation glide switches from one set of glide planes to the other. This glide plane switch (GPS) is accompanied by the nucleation of dislocations on the new glide plane, which typically leads to increased TDD. We develop control of the GPS position within a GaxIn1-xP CGB through manipulation of deposition temperature, surfactant concentration, and strain-grading rate. We demonstrate a two-stage GaxIn1-xP CGB from GaAs to InP with sufficiently low TDD for high performance devices, such as the 4-junction inverted metamorphic multi-junction solar cell, achieved through careful control the GPS position. Experimental results are analyzed within the context of a model that considers the force balance on dislocations on the two competing glide planes as a function of the degree of ordering.
Kemmler, Wolfgang; Engelke, Klaus; von Stengel, Simon
2016-01-01
There is increasing evidence that physical exercise can prevent fractures in postmenopausal women. However, even with careful adaptation of the exercise program to subjects' changing bone, health, and fitness status, effectivity may still decrease over the time. This could be specifically the case where the limitations of higher age collide with the specification of the exercise program. Thus, the aim of this study was to monitor bone mineral density (BMD) changes over a 16-year period of supervised exercise. Our hypothesis was that BMD differences at lumbar spine (LS) and femoral neck (FN) between exercisers (EG) and nontraining controls (CG) increased throughout the intervention with significant differences for each of the four 4-year observation periods. Sixty-seven (EG, n = 39 versus CG, n = 28) initially early-postmenopausal osteopenic women of the Erlangen Fitness and Osteoporosis Prevention Study (EFOPS) with complete BMD data sets for baseline (1998) and 4-, 8-, 12-, and 16-year follow-up were included in the analysis. The exercise protocol initially focused on a high-intensity strategy that addressed bone but increasingly shifted to a more comprehensive intervention. LS-BMD differences between the EG and CG continuously increased (year 4: 2.4% (95%- Confidence Interval 1.0% to 3.8%), year 8: 3.1% (1.6% to 4.7%), year 12: 3.9% (1.9% to 5.8), year 16: 4.5% (2.5% to 6.6%). Correspondingly, rising differences for FN-BMD (0.9% (-0.2% to 2.1%) versus 1.9% (0.4% to 3.3%) versus 2.0% (0.5% to 3.8%) versus 3.0% (1.0% to 5.0%)) were observed. However, in contrast to our hypothesis, group differences within the four 4-year periods were not consistently significant (LS, p = 0.001 to 0.097; FN, p = 0.026 to 0.673); further, BMD kinetics among the groups varied between LS and FN. Of particular importance, significant differences (p ≤ 0.030) for both regions were still found in the final period. We conclude that exercise-even when adapted for subjects' decreasing bone
Lin, Wen-Ling; Tseng, Chien-Hua; Chung, Yi-Jen; Chuang, Hsin-Chu; Lin, Yun-Lan; Chang, Pi-Hua
2014-04-01
Pressure ulcers are tissue defects that form on the skin as a result of progressive skin damage. Pressure ulcers are a skin-integrity-related care issue and an important clinical indicator of care quality, especially for lung cancer inpatients who face rapidly deteriorating health conditions due to multiple symptoms and the side effects of treatment. Treating severe pressure ulcers may consume considerable manpower, time, and medical resources. Pressure ulcers may be avoided or effectively treated when nurses conduct proper skin assessments and care for wounds properly. This project evaluates the efficacy of skin care bundles in terms of reducing the incidence density of pressure ulcers in lung cancer inpatients. Data gathered between January 2010 and March 2011 showed unstable incidence density for pressure ulcers. The average pressure-ulcer incidence density in lung cancer inpatients was 2.09%, which was 8-times higher than the average for all patients. Using evidence-based care bundles for pressure ulcer prevention, we trained nurse staffs to incorporate these bundles into their clinical daily care of lung cancer patients in our hospital. During the study period between November 2011 and January 2012, the pressure-ulcer incidence density gradually fell to 0.55%. The incidence density continued to fall to 0.33% over the subsequent 8 months. We used the concept of "care bundles" to establish a standard skin-care protocol for advanced lung cancer inpatients. This protocol improved the clinical ability of nursing staffs and effectively maintained skin care quality in lung cancer patients.
Directory of Open Access Journals (Sweden)
John S. Parks
2013-07-01
Full Text Available Echium oil (EO, which is enriched in SDA (18:4 n-3, reduces plasma triglyceride (TG concentrations in humans and mice. We compared mechanisms by which EO and fish oil (FO reduce plasma TG concentrations in mildly hypertriglyceridemic male apoB100-only LDLrKO mice. Mice were fed one of three atherogenic diets containing 0.2% cholesterol and palm oil (PO; 20%, EO (10% EO + 10% PO, or FO (10% FO + 10% PO. Livers from PO- and EO-fed mice had similar TG and cholesteryl ester (CE content, which was significantly higher than in FO-fed mice. Plasma TG secretion was reduced in FO vs. EO-fed mice. Plasma very low density lipoprotein (VLDL particle size was ordered: PO (63 ± 4 nm > EO (55 ± 3 nm > FO (40 ± 2 nm. Post-heparin lipolytic activity was similar among groups, but TG hydrolysis by purified lipoprotein lipase was significantly greater for EO and FO VLDL compared to PO VLDL. Removal of VLDL tracer from plasma was marginally faster in EO vs. PO fed mice. Our results suggest that EO reduces plasma TG primarily through increased intravascular lipolysis of TG and VLDL clearance. Finally, EO may substitute for FO to reduce plasma TG concentrations, but not hepatic steatosis in this mouse model.
Forrest, Lolita M; Lough, Christopher M; Chung, Soonkyu; Boudyguina, Elena Y; Gebre, Abraham K; Smith, Thomas L; Colvin, Perry L; Parks, John S
2013-07-12
Echium oil (EO), which is enriched in SDA (18:4 n-3), reduces plasma triglyceride (TG) concentrations in humans and mice. We compared mechanisms by which EO and fish oil (FO) reduce plasma TG concentrations in mildly hypertriglyceridemic male apoB100-only LDLrKO mice. Mice were fed one of three atherogenic diets containing 0.2% cholesterol and palm oil (PO; 20%), EO (10% EO + 10% PO), or FO (10% FO + 10% PO). Livers from PO- and EO-fed mice had similar TG and cholesteryl ester (CE) content, which was significantly higher than in FO-fed mice. Plasma TG secretion was reduced in FO vs. EO-fed mice. Plasma very low density lipoprotein (VLDL) particle size was ordered: PO (63 ± 4 nm) > EO (55 ± 3 nm) > FO (40 ± 2 nm). Post-heparin lipolytic activity was similar among groups, but TG hydrolysis by purified lipoprotein lipase was significantly greater for EO and FO VLDL compared to PO VLDL. Removal of VLDL tracer from plasma was marginally faster in EO vs. PO fed mice. Our results suggest that EO reduces plasma TG primarily through increased intravascular lipolysis of TG and VLDL clearance. Finally, EO may substitute for FO to reduce plasma TG concentrations, but not hepatic steatosis in this mouse model.
Energy Technology Data Exchange (ETDEWEB)
Kozlowski, K.K.
2010-12-15
Starting from the form factor expansion in finite volume, we derive the multidimensional generalization of the so-called Natte series for the zero-temperature, time and distance dependent reduced density matrix in the non-linear Schroedinger model. This representation allows one to read-off straightforwardly the long-time/large-distance asymptotic behavior of this correlator. Our method of analysis reduces the complexity of the computation of the asymptotic behavior of correlation functions in the so-called interacting integrable models, to the one appearing in free fermion equivalent models. We compute explicitly the first few terms appearing in the asymptotic expansion. Part of these terms stems from excitations lying away from the Fermi boundary, and hence go beyond what can be obtained by using the CFT/Luttinger liquid based predictions. (orig.)
Frustrated double and single ionization in a two-electron triatomic molecule H$^+_3$
Chen, A; Price, H; Emmanouilidou, A
2016-01-01
Using a semi-classical model, we study the formation of highly excited neutral fragments during the fragmentation of $\\mathrm{H_3^+}$, a two-electron triatomic molecule, driven by an intense near-IR laser field. To do so, we first formulate a microcanonical distribution for arbitrary one-electron triatomic molecules. We then study frustrated double and single ionization in strongly-driven $\\mathrm{H_3^+}$ and compute the kinetic energy release of the nuclei for these two processes. Moreover, we investigate the dependence of frustrated ionization on the strength of the laser field as well as on the geometry of the initial molecular state.
Effect of Coulomb Interaction on Dynamical Localization in a Two-Electron Quantum-Dot Molecule
Institute of Scientific and Technical Information of China (English)
WANG Li-Min; DUAN Su-Qing; ZHAO Xian-Geng; LIU Cheng-Shi
2004-01-01
The combined interaction of Coulomb interaction and ac fields with two electrons in a quantum dot molecule is studied respectively with numerical simulation, perturbation theory and the approximation of driven two-level model. The dynamical localization occurs with the ac field whose ratio of the amplitude to the angular frequency is a root of n-order Bessel functions, where n is determined by the Coulomb interaction energy. Such results are explained with either the driven two-level approximation or the degenerated three-level model and verified by the numerical simulations.
t-SURFF: Fully Differential Two-Electron Photo-Emission Spectra
Scrinzi, Armin
2012-01-01
The time dependent surface flux (t-SURFF) method is extended to single and double ionization of two electron systems. Fully differential double emission spectra by strong pulses at extreme UV and infrared wave length are calculated using simulation volumes that only accommodate the effective range of the atomic binding potential and the quiver radius of free electrons in the external field. For a model system we find pronounced dependence of shake-up and non-sequential double ionization on phase and duration of the laser pulse. Extension to fully three-dimensional calculations is discussed.
Theory of Square-Wave Voltammetry of Two-Electron Reduction with the Adsorption of Intermediate
Directory of Open Access Journals (Sweden)
Milivoj Lovric
2012-01-01
Full Text Available Thermodynamically unstable intermediate of fast and reversible two-electron electrode reaction can be stabilized by the adsorption to the electrode surface. In square-wave voltammetry of this reaction mechanism, the split response may appear if the electrode surface is not completely covered by the adsorbed intermediate. The dependence of the difference between the net peak potentials of the prepeak and postpeak on the square-wave frequency is analyzed theoretically. This relationship can be used for the estimation of adsorption constant.
Two-electron Oxidation of a Twisted Non Anti-aromatic 40π Expanded Isophlorin
Indian Academy of Sciences (India)
PRACHI GUPTA; SANTOSH P PANCHAL; VENKATARAMANARAO G ANAND
2016-11-01
Expanded isophlorins are typical examples for stable anti-aromatic systems. Paratropic ring current effects are observed in their NMR spectra mainly due to their planar conformation. Herein we report the synthesis of the first twisted 40π expanded isophlorin and also its two-electron oxidation to a 38π dication. It sustains the twisted conformation for the 4nπ and (4n+2)π electrons. Due to the non-planar conformation, they do not display ring current effects in their respective 1H NMR spectrum. NICS calculations reveal the non-(anti)aromatic features for the neutral 40π and the 38π dication species.
Relaxation and Dephasing in a Two-Electron 13C Nanotube Double Quantum Dot
DEFF Research Database (Denmark)
Churchill, H O H; Kuemmeth, Ferdinand; Harlow, J W
2009-01-01
We use charge sensing of Pauli blockade (including spin and isospin) in a two-electron 13C nanotube double quantum dot to measure relaxation and dephasing times. The relaxation time T1 first decreases with a parallel magnetic field and then goes through a minimum in a field of 1.4 T. We attribute...... both results to the spin-orbit-modified electronic spectrum of carbon nanotubes, which at high field enhances relaxation due to bending-mode phonons. The inhomogeneous dephasing time T2* is consistent with previous data on hyperfine coupling strength in 13C nanotubes....
Comparative characterization of two-electron wavefunctions using information-theory measures
Energy Technology Data Exchange (ETDEWEB)
Howard, I.A., E-mail: ihoward@vub.ac.b [Department of Chemistry (ALGC), Free University of Brussels (VUB), B-1050, Brussels, Belgium/Member of the QCMM-Alliance Ghent-Brussels (Belgium); Borgoo, A.; Geerlings, P. [Department of Chemistry (ALGC), Free University of Brussels (VUB), B-1050, Brussels, Belgium/Member of the QCMM-Alliance Ghent-Brussels (Belgium); Sen, K.D. [School of Chemistry, University of Hyderabad, Hyderabad 500046 (India)
2009-08-31
Information-theory measures, in particular the Shannon entropy, Fisher information and statistical complexity, are used to discuss the variations among several commonly encountered model two-electron correlated wavefunctions. The Hookean, Moshinsky, and three-parameter Chandrasekhar wavefunctions are considered in real and momentum space, with further comparisons to the Hookean-Hartree-Fock (HF) wavefunction of Ragot, the numerical HF limit, and the hydrogenic (pure Coulomb) limit. The purpose of the study is to quantitatively analyze the effect of different models for inclusion of electron-electron correlation on information-theoretical measures, including statistical complexity, which characterize the electron distribution in position and momentum space.
Double ionization in R -matrix theory using a two-electron outer region
Wragg, Jack; Parker, J. S.; van der Hart, H. W.
2015-08-01
We have developed a two-electron outer region for use within R -matrix theory to describe double ionization processes. The capability of this method is demonstrated for single-photon double ionization of He in the photon energy region between 80 and 180 eV. The cross sections are in agreement with established data. The extended R -matrix with time dependence method also provides information on higher-order processes, as demonstrated by the identification of signatures for sequential double ionization processes involving an intermediate He+ state with n =2 .
Indian Academy of Sciences (India)
M Akbari-Moghanjoughi; N Ahmadzadeh-Khosroshahi
2011-08-01
Oblique interaction of small- but ﬁnite-amplitude KdV-type electron-acoustic solitary excitations is examined in an unmagnetized two-electron-populated degenerate quantum electron–ion plasma in the framework of quantum hydrodynamics model using the extended Poincaré–Lighthill–Kuo (PLK) perturbation method. Critical plasma parameter is found to distinguish the types of solitons and their interaction phase-shifts. It is shown that, depending on the critical quantum diffraction parameter cr, both compressive and rarefactive solitary excitations may exist in this plasma and their collision phase-shifts can be either positive or negative for the whole range of collision angles 0 < θ < .
Directory of Open Access Journals (Sweden)
Catherine A Smith
Full Text Available Early developmental exposure to di(2-ethylhexyl phthalate (DEHP has been linked to a variety of neurodevelopmental changes, particularly in rodents. The primary goal of this work was to establish whether acute postnatal exposure to a low dose of DEHP would alter hippocampal dendritic morphology and BDNF and caspase-3 mRNA expression in male and female Long Evans rats. Treatment with DEHP in male rats led to a reduction in spine density on basal and apical dendrites of neurons in the CA3 dorsal hippocampal region compared to vehicle-treated male controls. Dorsal hippocampal BDNF mRNA expression was also down-regulated in male rats exposed to DEHP. No differences in hippocampal spine density or BDNF mRNA expression were observed in female rats treated with DEHP compared to controls. DEHP treatment did not affect hippocampal caspase-3 mRNA expression in male or female rats. These results suggest a gender-specific vulnerability to early developmental DEHP exposure in male rats whereby postnatal DEHP exposure may interfere with normal synaptogenesis and connectivity in the hippocampus. Decreased expression of BDNF mRNA may represent a molecular mechanism underlying the reduction in dendritic spine density observed in hippocampal CA3 neurons. These findings provide initial evidence for a link between developmental exposure to DEHP, reduced levels of BDNF and hippocampal atrophy in male rats.
Smith, Catherine A; Holahan, Matthew R
2014-01-01
Early developmental exposure to di(2-ethylhexyl) phthalate (DEHP) has been linked to a variety of neurodevelopmental changes, particularly in rodents. The primary goal of this work was to establish whether acute postnatal exposure to a low dose of DEHP would alter hippocampal dendritic morphology and BDNF and caspase-3 mRNA expression in male and female Long Evans rats. Treatment with DEHP in male rats led to a reduction in spine density on basal and apical dendrites of neurons in the CA3 dorsal hippocampal region compared to vehicle-treated male controls. Dorsal hippocampal BDNF mRNA expression was also down-regulated in male rats exposed to DEHP. No differences in hippocampal spine density or BDNF mRNA expression were observed in female rats treated with DEHP compared to controls. DEHP treatment did not affect hippocampal caspase-3 mRNA expression in male or female rats. These results suggest a gender-specific vulnerability to early developmental DEHP exposure in male rats whereby postnatal DEHP exposure may interfere with normal synaptogenesis and connectivity in the hippocampus. Decreased expression of BDNF mRNA may represent a molecular mechanism underlying the reduction in dendritic spine density observed in hippocampal CA3 neurons. These findings provide initial evidence for a link between developmental exposure to DEHP, reduced levels of BDNF and hippocampal atrophy in male rats.
Directory of Open Access Journals (Sweden)
Cecilia W S Chan
Full Text Available Retinal neovascularization is a critical component in the pathogenesis of common ocular disorders that cause blindness, and treatment options are limited. We evaluated the therapeutic effect of a DNA enzyme targeting c-jun mRNA in mice with pre-existing retinal neovascularization. A single injection of Dz13 in a lipid formulation containing N-[1-(2,3-dioleoyloxypropyl]-N,N,N-trimethylammonium methyl-sulfate and 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine inhibited c-Jun expression and reduced retinal microvascular density. The DNAzyme inhibited retinal microvascular density as effectively as VEGF-A antibodies. Comparative microarray and gene expression analysis determined that Dz13 suppressed not only c-jun but a range of growth factors and matrix-degrading enzymes. Dz13 in this formulation inhibited microvascular endothelial cell proliferation, migration and tubule formation in vitro. Moreover, animals treated with Dz13 sensed the top of the cage in a modified forepaw reach model, unlike mice given a DNAzyme with scrambled RNA-binding arms that did not affect c-Jun expression. These findings demonstrate reduction of microvascular density and improvement in forepaw reach in mice administered catalytic DNA.
Electron correlation by polarization of interacting densities
Whitten, Jerry L
2016-01-01
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of molecular orbitals are not correlated. The modified Coulomb interactions are used in single-determinant or configuration interaction calculations. The objective is to account for dynamical correlation effects without explicitly introducing higher spherical harmonic functions into the molecular orbital basis. Molecular orbital densities are decomposed into a distribution of spherical components that conserve the charge and each of the interacting components is considered as a two-electron wavefunction embedded in the system acted on by an average field Hamiltonian plus . A method of avoiding redundancy is described. Applications to atoms, negative ions and molecules representing different types of bonding and spin states are discussed.
DEFF Research Database (Denmark)
Olsson, A; Oturai, Ditte Bang; Sørensen, P S;
2015-01-01
BACKGROUND: Patients with multiple sclerosis (MS) are at increased risk of reduced bone mineral density (BMD). A contributing factor might be treatment with high-dose glucocorticoids (GCs). OBJECTIVES: The objective of this paper is to assess bone mass in patients with MS and evaluate the importa......BACKGROUND: Patients with multiple sclerosis (MS) are at increased risk of reduced bone mineral density (BMD). A contributing factor might be treatment with high-dose glucocorticoids (GCs). OBJECTIVES: The objective of this paper is to assess bone mass in patients with MS and evaluate...... the importance of short-term, high-dose GC treatment and other risk factors that affect BMD in patients with MS. METHODS: A total of 260 patients with MS received short-term high-dose GC treatment and had their BMD measured by dual x-ray absorptiometry. BMD was compared to a healthy age-matched reference...... population (Z-scores). Data regarding GCs, age, body mass index (BMI), serum 25(OH)D, disease duration and severity were collected retrospectively and analysed in a multiple linear regression analysis to evaluate the association between each risk factor and BMD. RESULTS: Osteopenia was present in 38...
Dorfner, F.; Heidrich-Meisner, F.
2016-06-01
We study properties of the single-site reduced density matrix in the Bose-Bose resonance model as a function of system parameters. This model describes a single-component Bose gas with a resonant coupling to a diatomic molecular state, here defined on a lattice. A main goal is to demonstrate that the eigenstates of the single-site reduced density matrix have structures that are characteristic for the various quantum phases of this system. Since the Hamiltonian conserves only the global particle number but not the number of bosons and molecules individually, these eigenstates, referred to as optimal modes, can be nontrivial linear combinations of bare eigenstates of the molecular and boson particle number. We numerically analyze the optimal modes and their weights, the latter giving the importance of the corresponding state, in the ground state of the Bose-Bose resonance model. We find that the single-site von Neumann entropy is sensitive to the location of the phase boundaries. We explain the structure of the optimal modes and their weight spectra using perturbation theory and via a comparison to results for the single-component Bose-Hubbard model. We further study the dynamical evolution of the optimal modes and of the single-site entanglement entropy in two quantum quenches that cross phase boundaries of the model and show that these quantities are thermal in the steady state. For our numerical calculations, we use the density-matrix renormalization group method for ground-state calculations and time evolution in a Krylov subspace for the quench dynamics as well as exact diagonalization.
Pedersen, K
2010-03-01
To investigate the relationships between sulfate-reducing bacteria (SRB), growth conditions, bentonite densities and copper sulfide generation under circumstances relevant to underground, high-level radioactive waste repositories. Experiments took place 450 m underground, connected under in situ pressure to groundwater containing SRB. The microbial reduction of sulfate to sulfide and subsequent corrosion of copper test plates buried in compacted bentonite were analysed using radioactive sulfur (35SO4(2-)) as tracer. Mass distribution of copper sulfide on the plates indicated a diffusive process. The relationship between average diffusion coefficients (Ds) and tested density (rho) was linear. Ds (m2 s(-1))=-0.004xrho (kg m(-3))+8.2, decreasing by 0.2 Ds units per 50 kg m(-3) increase in density, from 1.2x10(-11) m2 s(-1) at 1750 kg m(-3) to 0.2x10(-11) m2 s(-1) at 2000 kg m(-3). It is possible that sulfide corrosion of waste canisters in future radioactive waste repositories depends mainly on sulfide concentration at the boundary between groundwater and the buffer, which in turn depends on SRB growth conditions (e.g., sulfate accessibility, carbon availability and electron donors) and geochemical parameters (e.g., presence of ferrous iron, which immobilizes sulfide). Maintaining high bentonite density is also important in mitigating canister corrosion. The sulfide diffusion coefficients can be used in safety calculations regarding waste canister corrosion. The work supports findings that microbial activity in compacted bentonite will be restricted. The study emphasizes the importance of growth conditions for sulfate reduction at the groundwater boundary of the bentonite buffer and linked sulfide production.
Ion-acoustic solitons in negative ion plasma with two-electron temperature distributions
Energy Technology Data Exchange (ETDEWEB)
Mishra, M. K.; Tiwari, R. S.; Chawla, J. K. [Department of Physics, University of Rajasthan, Jaipur-302004 (India)
2012-06-15
Ion-acoustic solitons in a warm positive and negative ion species with different masses, concentrations, and charge states with two electron temperature distributions are studied. Using reductive perturbation method, Korteweg de-Vries (KdV) and modified-KdV (m-KdV) equations are derived for the system. The soliton solution of the KdV and m-KdV equations is discussed in detail. It is found that if the ions have finite temperatures, then there exist two types of modes, namely slow and fast ion-acoustic modes. It is also investigated that the parameter determining the nature of soliton (i.e., whether the system will support compressive or rarefactive solitons) is different for slow and fast modes. For the slow mode, the parameter is the relative temperature of the two ion species; whereas for the fast mode, it is the relative concentration of the two ion species. At a critical concentration of negative ions, both compressive and rarefactive solitons coexist. The amplitude and width of the solitons are discussed in detail at critical concentration for m-KdV solitons. The effect of the relative temperature of the two-electron and cold-electron concentration on the characteristics of the solitons are also discussed.
Two-electron electrochemical oxidation of quercetin and kaempferol changes only the flavonoid C-ring
DEFF Research Database (Denmark)
Jørgensen, Lars; Cornett, Claus; Justesen, Ulla
1998-01-01
Bulk electrolysis of the antioxidant flavonoids quercetin and kaempferol in acetonitrile both yield a single oxidation product in two-electron processes. The oxidation products are more polar than their parent compounds, with an increased molecular weight of 16g/mol, and were identified as 2......-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-3 (2H)-benzofuranone and 2-(4-hydroxybenzoyl)-2,4,6-trihydroxy-3(2H)-benzofuranone for quercetin and kaempferol, respectively. Two-electron oxidation of the parent flavonoid is suggested to yield a 3,4-flavandione with unchanged substitution pattern in the A- and B-ring, which...... may rearrange to form the substituted 3(2H)-benzofuranone through the chalcan-trione ring-chain tautomer. The acidity of the 3-OH group is suggested to determine the fate of the flavonoid phenoxyl radical originally formed by one-electron oxidation, as no well-defined oxidation product of luteolin...
Observation of coherent population trapping in a V-type two-electron system
Singh, Alok K
2015-01-01
We observe coherent population trapping (CPT) in a two-electron atom---$^{174}$Yb---using the $\\rm {^1S_0,F=0} \\rightarrow {^3P_1,F'=1}$ transition. CPT is not possible for such a transition according to one-electron theory because the magnetic sublevels form a V-type system, but in a two-electron atom like Yb, the interaction of the electrons transforms the level structure into a $ \\Lambda $-type system, which allows the formation of a dark state and hence the observation of CPT. Since the two levels involved are degenerate, we use a magnetic field to lift the degeneracy. The single fluorescence dip then splits into five dips---the central unshifted one corresponds to coherent population oscillation, while the outer four are due to CPT. The linewidth of the CPT resonance is about 300 kHz and is limited by the natural linewidth of the excited state, which is to be expected because the excited state is involved in the formation of the dark state.
Quantum Interferometry and Correlated Two-Electron Wave-Packet Observation in Helium
Ott, Christian; Raith, Philipp; Meyer, Kristina; Laux, Martin; Zhang, Yizhu; Hagstotz, Steffen; Ding, Thomas; Heck, Robert; Pfeifer, Thomas
2012-01-01
The concerted motion of two or more bound electrons governs atomic and molecular non-equilibrium processes and chemical reactions. It is thus a long-standing scientific dream to measure the dynamics of two bound correlated electrons in the quantum regime. Quantum wave packets were previously observed for single-active electrons on their natural attosecond timescales. However, at least two active electrons and a nucleus are required to address the quantum three-body problem. This situation is realized in the helium atom, but direct time-resolved observation of two-electron wave-packet motion remained an unaccomplished challenge. Here, we measure a 1.2-femtosecond quantum beating among low-lying doubly-excited states in helium to evidence a correlated two-electron wave packet. Our experimental method combines attosecond transient-absorption spectroscopy at unprecedented high spectral resolution (20 meV near 60 eV) with an intensity-tuneable visible laser field to couple the quantum states from the perturbative ...
Schmelzer, Constance; Niklowitz, Petra; Okun, Jürgen G; Haas, Dorothea; Menke, Thomas; Döring, Frank
2011-01-01
Studies in vitro and in mice indicate a role for Coenzyme Q(10) (CoQ(10) ) in gene expression. To determine this function in relationship to physiological readouts, a 2-week supplementation study with the reduced form of CoQ(10) (ubiquinol, Q(10) H(2) , 150 mg/d) was performed in 53 healthy males. Mean CoQ(10) plasma levels increased 4.8-fold after supplementation. Transcriptomic and bioinformatic approaches identified a gene-gene interaction network in CD14-positive monocytes, which functions in inflammation, cell differentiation, and peroxisome proliferator-activated receptor-signaling. These Q(10) H(2) -induced gene expression signatures were also described previously in liver tissues of SAMP1 mice. Biochemical and NMR-based analyses showed a reduction of low density lipoprotein (LDL) cholesterol plasma levels after Q(10) H(2) supplementation. This effect was especially pronounced in atherogenic small dense LDL particles (19-21 nm, 1.045 g/L). In agreement with gene expression signatures, Q(10) H(2) reduces the number of erythrocytes but increases the concentration of reticulocytes. In conclusion, Q(10) H(2) induces characteristic gene expression patterns, which are translated into reduced LDL cholesterol levels and altered parameters of erythropoiesis in humans. Copyright © 2011 Wiley Periodicals, Inc.
Reduced defect density at the CZTSSe/CdS interface by atomic layer deposition of Al{sub 2}O{sub 3}
Energy Technology Data Exchange (ETDEWEB)
Erkan, Mehmet Eray [Department of Electrical and Computer Engineering, University of Utah, Salt Lake City, Utah 84112 (United States); Chawla, Vardaan [AQT Solar, Inc., Sunnyvale, California 94086 (United States); Scarpulla, Michael A., E-mail: scarpulla@eng.utah.edu [Department of Electrical and Computer Engineering, University of Utah, Salt Lake City, Utah 84112 (United States); Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112 (United States)
2016-05-21
The greatest challenge for improving the power conversion efficiency of Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe)/CdS/ZnO thin film solar cells is increasing the open circuit voltage (V{sub OC}). Probable leading causes of the V{sub OC} deficit in state-of-the-art CZTSSe devices have been identified as bulk recombination, band tails, and the intertwined effects of CZTSSe/CdS band offset, interface defects, and interface recombination. In this work, we demonstrate the modification of the CZTSSe absorber/CdS buffer interface following the deposition of 1 nm-thick Al{sub 2}O{sub 3} layers by atomic layer deposition (ALD) near room temperature. Capacitance-voltage profiling and quantum efficiency measurements reveal that ALD-Al{sub 2}O{sub 3} interface modification reduces the density of acceptor-like states at the heterojunction resulting in reduced interface recombination and wider depletion width. Indications of increased V{sub OC} resulting from the modification of the heterojunction interface as a result of ALD-Al{sub 2}O{sub 3} treatment are presented. These results, while not conclusive for application to state-of-the-art high efficiency CZTSSe devices, suggest the need for further studies as it is probable that interface recombination contributes to reduced V{sub OC} even in such devices.
Çakır, Bekir; Yakar, Yusuf; Özmen, Ayhan
2015-02-01
Linear and nonlinear absorption coefficients of two-electron spherical quantum dot (QD) with parabolic potential are investigated in this paper. Wave functions and energy eigenvalues of the 1s2, 1s1p, 1s1d and 1s1f electronic states have been computed by using an optimization approach, which is a combination of Quantum Genetic Algorithm (QGA) and Hartree-Fock Roothaan (HFR) method. It is found that the strength of S→P transition is stronger than P→D and D→F transitions. Also the peak positions and amplitudes of the absorption coefficients are sensitive to the electron spin. It should be noted that the peak positions and amplitudes of absorption coefficients are strongly dependent on the parabolic potential. Additionally, dot radius, impurity charge, incident optical intensity and relaxation time have a great influence on the linear and nonlinear absorption coefficients.
Electronic structure of two-electron quantum dot with parabolic potential
Yakar, Yusuf; Çakır, Bekir; Özmen, Ayhan
2015-01-01
In this study, we investigate the parabolic potential effects on the ground and excited energy states of two-electron quantum dot with impurity inside an infinite spherical confining potential well. The wave function and energy eigenvalues were calculated using a modified variational optimization procedure based mainly on quantum genetic algorithm and Hartree-Fock-Roothaan method. The results show that the parabolic potential and impurity charge have a strong effect on the energy states and ionization energies. It is worth pointing out that as impurity charge increases, the ionization energy rises, but the ionization dot radius decreases. On the other hand, as parabolic potential increases, the ionization energy decreases, but the ionization dot radius increases.
Energy Technology Data Exchange (ETDEWEB)
Çakır, Bekir, E-mail: bcakir@selcuk.edu.tr [Physics Department, Faculty of Science, Selcuk University, Campus 42075, Konya (Turkey); Yakar, Yusuf, E-mail: yuyakar@yahoo.com [Physics Department, Faculty of Arts and Science, Aksaray University, Campus 68100, Aksaray (Turkey); Özmen, Ayhan [Physics Department, Faculty of Science, Selcuk University, Campus 42075, Konya (Turkey)
2015-02-01
Linear and nonlinear absorption coefficients of two-electron spherical quantum dot (QD) with parabolic potential are investigated in this paper. Wave functions and energy eigenvalues of the 1s{sup 2}, 1s1p, 1s1d and 1s1f electronic states have been computed by using an optimization approach, which is a combination of Quantum Genetic Algorithm (QGA) and Hartree–Fock Roothaan (HFR) method. It is found that the strength of S→P transition is stronger than P→D and D→F transitions. Also the peak positions and amplitudes of the absorption coefficients are sensitive to the electron spin. It should be noted that the peak positions and amplitudes of absorption coefficients are strongly dependent on the parabolic potential. Additionally, dot radius, impurity charge, incident optical intensity and relaxation time have a great influence on the linear and nonlinear absorption coefficients.
Ground State of a Two-Electron Quantum Dot with a Gaussian Confining Potential
Institute of Scientific and Technical Information of China (English)
XIE Wen-Fang
2006-01-01
We investigate the ground-state properties of a two-dimensional two-electron quantum dot with a Gaussian confining potential under the influence of perpendicular homogeneous magnetic field. Calculations are carried out by using the method of numerical diagonalization of Hamiltonian matrix within the effective-mass approximation. A ground-state behaviour (singlet→triplet state transitions) as a function of the strength of a magnetic field has been found. It is found that the dot radius R of the Gaussian potential is important for the ground-state transition and the feature of ground-state for the Gaussian potential quantum dot (QD), and the parabolic potential QDs are similar when R is larger. The larger the quantum dot radius, the smaller the magnetic field for the singlet-triplet transition of the ground-state of two interacting electrons in the Gaussian quantum dot.
Fast calculation of two-electron-repulsion integrals: a numerical approach
Lopes, Pedro E M
2016-01-01
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical force fields. However, there are significant shadowy areas not covered by any of the available methods. Many relevant systems are often too big for traditional quantum chemical methods while being chemically too complex for classical force fields. Examples include systems in nanomedicine, studies of metalloproteins, etc. There is an urgent need to develop fast quantum chemical methods able to study large and complex systems. This work is a proof-of-concept on the numerical techniques required to develop accurate and computationally efficient algorithms for the fast calculation of electron-repulsion integrals, one of the most significant bottlenecks in the extension of quantum chemistry to large systems. All concepts and calculations were developed for the three-center integral...
Zhu, Xiang-cheng; Zhang, Zhen-ping; Zhang, Jun; Deng, Ai-xing; Zhang, Wei-jian
2016-02-01
The traditional rice growing practice has to change to save resource and protect environment, and it' s necessary to develop new technology in rice cultivation. Therefore, a two-year field experiment of Japonica rice (Liaoxing 1) was conducted in Northeast China in 2012 and 2013 to investigate the integrated effects of dense planting with less basal nitrogen (N) and unchanged top-dressing N (IR) on rice yield, N use efficiency (NUE) and greenhouse gas emissions. Compared with traditional practice (CK), we increased the rice seedling density by 33.3% and reduced the basal N rate by 20%. The results showed that the average N agronomy efficiency and partial factor productivity were improved by 49.6% (Pefficiency. Generally, proper dense planting with less basal N applicatior could be a good approach for the trade-off between rice yield, NUE and greenhouse gas emission.
Jacobs, Verne
2015-05-01
The frequency-dependent transition rates for multi-photon processes in quantized many-electron systems are evaluated using a reduced-density-matrix approach. A fundamental foundation, based on quantum electrodynamics, is provided for systematic spectral simulations for electromagnetic interactions in quantized many-electron systems, including atomic, molecular, and solid-state systems. A perturbation expansion of the frequency-domain Liouville-space self-energy operator is employed in detailed evaluations of the spectral-line shapes. The self-energy contributions associated with environmental electron-photon and electron-phonon interactions are systematically taken into account. Detailed evaluations have been carried out for the spectral-line widths and shifts in the diagonal-resolvent, lowest order (Born), and short-memory-time (Markov) approximations. Work supported by the Office of Naval Research through the Basic Research Program at The Naval Research Laboratory.
Energy Technology Data Exchange (ETDEWEB)
Kuwert, T. [Dept. of Nuclear Medicine, Muenster Univ. (Germany); Stodieck, S.R.G. [Dept. of Neurology, Muenster Univ. (Germany); Puskas, C. [Dept. of Nuclear Medicine, Muenster Univ. (Germany); Diehl, B. [Dept. of Neurology, Muenster Univ. (Germany); Puskas, Z. [Inst. of Clinical Radiology, Muenster Univ. (Germany); Schuierer, G. [Inst. of Clinical Radiology, Muenster Univ. (Germany); Vollet, B. [Dept. of Nuclear Medicine, Muenster Univ. (Germany); Schober, O. [Dept. of Nuclear Medicine, Muenster Univ. (Germany)
1996-01-01
Imaging cerebral GABA{sub A} receptor density (GRD) with single-photon emission tomography (SPET) and iodine-123 iomazenil is highly accurate in lateralizing epileptogenic foci in patients with complex partial seizures of temporal origin. Limited knowledge exists on how iomazenil SPET compares with magnetic resonance imaging (MRI) in this regard. We present a patient with complex partial seizures in whom MRI had identified an arachnoid cyst anterior to the tip of the left temporal lobe. Contralaterally to this structural abnormality, interictal electroencephalography (EEG) performed after sleep deprivation disclosed an intermittent frontotemporal dysrhythmic focus with slow and sharp waves. On iomazenil SPET images GRD was significantly reduced in the right temporal lobe and thus contralaterally to the MRI abnormality, but ipsilaterally to the pathological EEG findings. These data suggest that iomazenil SPET may significantly contribute to the presurgical evaluation of epileptic patients even when MRI identifies potentialy epileptogenic structural lesions. (orig.)
Gonçalves, Ezequiel M; Sewaybricker, Leticia E; Baptista, Fatima; Silva, Analiza M; Carvalho, Wellington R G; Santos, Allan O; de Mello, Maricilda P; Lemos-Marini, Sofia H V; Guerra, Gil
2014-07-01
The purpose of this study was to verify the performance of quantitative ultrasound (QUS) parameters of proximal phalanges in the evaluation of reduced bone mineral density (BMD) in patients with congenital adrenal hyperplasia due to 21-hydroxylase deficiency (21 OHD). Seventy patients with 21 OHD (41 females and 29 males), aged between 6-27 y were assessed. The QUS measurements, amplitude-dependent speed of sound (AD-SoS), bone transmission time (BTT), and ultrasound bone profile index (UBPI) were obtained using the BMD Sonic device (IGEA, Carpi, Italy) on the last four proximal phalanges in the non-dominant hand. BMD was determined by dual energy X-ray (DXA) across the total body and lumbar spine (LS). Total body and LS BMD were positively correlated to UBPI, BTT and AD-SoS (correlation coefficients ranged from 0.59-0.72, p bone mass in patients with 21 OHD.
Cho, Sunghun; Kim, Minkyu; Lee, Jun Seop; Jang, Jyongsik
2015-10-14
This work demonstrates a ternary nanocomposite system, composed of polypropylene (PP), redoped PANI (r-PANI) nanofibers, and reduced graphene oxides (RGOs), for use in a high energy density capacitor. r-PANI nanofibers were fabricated by the combination methods of chemical oxidation polymerization and secondary doping processes, resulting in higher conductivity (σ≈156 S cm(-1)) than that of the primarily doped PANI nanofibers (σ≈16 S cm(-1)). RGO sheets with high electron mobility and thermal stability can enhance the conductivity of r-PANI/RGO (σ≈220 S cm(-1)) and thermal stability of PP matrix. These findings could be extended to combine the advantages of r-PANI nanofibers and RGO sheets for developing an efficient means of preparing PP/r-PANI/RGO nanocomposite. When the r-PANI/RGO cofillers (10 vol %) were added to PP matrix, the resulting PP/r-PANI/RGO nanocomposite exhibited high dielectric constant (ε'≈51.8) with small dielectric loss (ε″≈9.3×10(-3)). Furthermore, the PP/r-PANI/RGO nanocomposite was used for an energy-harvesting device, which demonstrated high energy density (Ue≈12.6 J cm(-3)) and breakdown strength (E≈5.86×10(3) kV cm(-1)).
Epitácio-Pereira, Carlos C; Silva, Gabriella M F; Salvatori, Roberto; Santana, João A M; Pereira, Francisco A; Gois-Junior, Miburge B; Britto, Allan V O; Oliveira, Carla R P; Souza, Anita H O; Santos, Elenilde G; Campos, Viviane C; Pereira, Rossana M C; Valença, Eugênia H O; Barbosa, Rita A A; Farias, Maria Isabel T; de Paula, Francisco J A; Ribeiro, Taisa V; Oliveira, Mario C P; Aguiar-Oliveira, Manuel H
2013-11-01
The GH/IGF-I axis is important for bone growth, but its effects on joint function are not completely understood. Adult-onset GH-deficient individuals have often reduced bone mineral density (BMD). However, there are limited data on BMD in adult patients with untreated congenital isolated GH-deficient (IGHD). We have shown that adult IGHD individuals from the Itabaianinha, homozygous for the c.57+1G>A GHRHR mutation, have reduced bone stiffness, but BMD and joint status in this cohort are unknown. The goal is to study BMD, joint function, and osteoarthritis score in previously untreated IGHD adults harboring the c.57+1G>A GHRHR mutation. This is a cross-sectional study. Areal BMD by dual-energy X-ray absorptiometry was measured in 25 IGHD and 23 controls (CO). Volumetric BMD (vBMD) was calculated at the lumbar spine and total hip. Joint function was assessed by goniometry of elbow, hips, and knees. X-rays were used to measure the anatomic axis of knee and the severity of osteoarthritis, using a classification for osteophytes (OP) and joint space narrowing (JSN). Genu valgum was more prevalent in IGHD than CO. The osteoarthritis knees OP score was similar in both groups, and knees JSN score showed a trend to be higher in IGHD. The hips OP score and JSN score were higher in IGHD. Areal BMD was lower in IGHD than CO, but vBMD was similar in the two groups. Range of motion was similar in elbow, knee, and hip in IGHD and CO. Untreated congenital IGHD due to a GHRHR mutation causes hip joint problems and genu valgum, without apparent clinical significance, reduces bone size, but does not reduce vBMD of the lumbar spine and hip.
Karampinos, Dimitrios C; Van, Anh T; Olivero, William C; Georgiadis, John G; Sutton, Bradley P
2009-10-01
Diffusion tensor imaging of localized anatomic regions, such as brainstem, cervical spinal cord, and optic nerve, is challenging because of the existence of significant susceptibility differences, severe physiologic motion in the surrounding tissues, and the need for high spatial resolution to resolve the underlying complex neuroarchitecture. The aim of the methodology presented here is to achieve high-resolution diffusion tensor imaging in localized regions of the central nervous system that is motion insensitive and immune to susceptibility while acquiring a set of two-dimensional images with more than six diffusion encoding directions within a reasonable total scan time. We accomplish this aim by implementing self-navigated, multishot, variable-density, spiral encoding with outer volume suppression. We establish scan protocols for achieving equal signal-to-noise ratio at 1.2 mm and 0.8 mm in-plane resolution for reduced field-of-view diffusion tensor imaging of the brainstem. In vivo application of the technique on the human pons of three subjects shows a clear delineation of the multiple local neural tracts. By comparing scans acquired with varying in-plane resolution but with constant signal-to-noise ratio, we demonstrate that increasing the resolution and reducing the partial volume effect result in higher fractional anisotropy values for the corticospinal tracts. (c) 2009 Wiley-Liss, Inc.
Charlet, Laurence D; Aiken, Robert M; Meyer, Ron F; Gebre-Amlak, Assefa
2007-08-01
The guild of stem-infesting insect pests of sunflower, Helianthus annuus L., within the central Plains is a concern to producers chiefly due to losses caused by plant lodging from the sunflower stem weevil, Cylindrocopturus adspersus (LeConte) (Coleoptera: Curculionidae), and Dectes texanus texanus LeConte (Coleoptera: Cerambycidae). The incidence of a root boring moth, Pelochrista womonana (Kearfott) (Lepidoptera: Tortricidae), also has increased. Experiments were conducted in three locations in Colorado and Kansas during 2001-2003 to investigate the potential of combining planting date and foliar and seed treatment insecticide applications to lower insect stalk densities of these three pests. The impact of these strategies on weevil larval parasitoids also was studied. Eight sunflower stem weevil larval parasitoid species were identified. All were Hymenoptera and included the following (relative composition in parentheses): Nealiolus curculionis (Fitch) (42.6%), Nealiolus collaris (Brues) (3.2%) (Braconidae), Quadrastichus ainsliei Gahan (4.2%) (Eulophidae), Eurytoma tylodermatis Ashmead (13.1%) (Eurytomidae), Neocatolaccus tylodermae (Ashmead) (33.7%), Chlorocytus sp. (1.6%), Pteromalus sp. (0.5%) (Pteromalidae), and Eupelmus sp. (1.0%) (Eupelmidae). The results from this 3-yr study revealed that chemical control was often reliable in protecting the sunflower crop from stem pests and was relatively insensitive to application timing. Although results in some cases were mixed, overall, delayed planting can be a reliable and effective management tool for growers in the central Plains to use in reducing stem-infesting pest densities in sunflower stalks. Chemical control and planting date were compatible with natural mortality contributed by C. adspersus larval parasitoids.
Directory of Open Access Journals (Sweden)
Jan H. Spaas
2015-09-01
Full Text Available Background: Clinical results of regenerative treatments for osteoarthritis are becoming increasingly significant. However, several questions remain unanswered concerning mesenchymal stem cell (MSC adhesion and incorporation into cartilage. Methods: To this end, peripheral blood (PB MSCs were chondrogenically induced and/or stimulated with pulsed electromagnetic fields (PEMFs for a brief period of time just sufficient to prime differentiation. In an organ culture study, PKH26 labelled MSCs were added at two different cell densities (0.5 x106 vs 1.0 x106. In total, 180 explants of six horses (30 per horse were divided into five groups: no lesion (i, lesion alone (ii, lesion with naïve MSCs (iii, lesion with chondrogenically-induced MSCs (iv and lesion with chondrogenically-induced and PEMF-stimulated MSCs (v. Half of the explants were mechanically loaded and compared with the unloaded equivalents. Within each circumstance, six explants were histologically evaluated at different time points (day 1, 5 and 14. Results: COMP expression was selectively increased by chondrogenic induction (p = 0.0488. PEMF stimulation (1mT for 10 minutes further augmented COL II expression over induced values (p = 0.0405. On the other hand, MSC markers remained constant over time after induction, indicating a largely predifferentiated state. In the unloaded group, MSCs adhered to the surface in 92.6% of the explants and penetrated into 40.7% of the lesions. On the other hand, physiological loading significantly reduced surface adherence (1.9% and lesion filling (3.7% in all the different conditions (p Conclusion: The present study demonstrates that primed chondrogenic induction of MSCs at a lower cell density without loading results in significantly enhanced and homogenous MSC adhesion and incorporation into equine cartilage.
Energy Technology Data Exchange (ETDEWEB)
Zanetti, M.; Hodler, J. [Orthopedic Univ. Hospital Balgrist, Zuerich (Switzerland). Dept. of Radiology; Romero, J. [Orthopedic Univ. Hospital Balgrist, Zuerich (Switzerland). Dept. of Orthopedic Surgery; Dambacher, M.A. [Univ. Hospital Balgrist, Zuerich (Switzerland). Inst. of Physical Medicine and Rheumatology
2003-09-01
Purpose: To evaluate if osteonecrosis diagnosed on MR images of the knee relates to reduced bone mineral density (BMD) and may be caused by an insufficiency fracture. Material and Methods: Thirty-two consecutive patients (8 men, 24 women; age range 27-82 years, mean 62 years) with MR findings of osteonecrosis of the femoral or tibial condyle were prospectively included. Trabecular and cortical BMD were measured with high resolution peripheral quantitative CT in the non-dominant distal radius and the tibia of the involved extremity. One tibia was not measured due to posttraumatic deformity. Results: The mean trabecular BMD of the radius was 81% of the young-adult average peak BMD (range 19-160%). The mean cortical BMD in the radius was 86% (range 63-108%). The mean trabecular BMD in the tibia was 92% (range 28-160%). The mean cortical BMD in the tibia was 86% (range 49-132%). The values of the trabecular bone of the distal radius (tibia) were normal in 11 (15) patients, osteopenic in 12 (4), and osteoporotic in 9 (12), respectively. The cortical bone values of the distal radius (tibia) were normal in 12 (13) patients, osteopenic in 12 (12), and osteoporotic in 8 (6), respectively. Conclusion: Osteoporosis and osteopenia are commonly found in patients with osteonecrosis of the knee as diagnosed on MR images. This indicates that for some patients an insufficiency mechanism may be responsible for the MR findings. However, in the patients with normal bone density other reasons for osteonecrosis may be present.
Spin-orbit coupled two-electron Fermi gases of ytterbium atoms
Song, Bo; Zhang, Shanchao; Zou, Yueyang; Haciyev, Elnur; Huang, Wei; Liu, Xiong-Jun; Jo, Gyu-Boong
2016-01-01
We demonstrate the spin-orbit coupling (SOC) in a two-electron Fermi gas of $^{173}$Yb atoms by coupling two hyperfine ground states via the two-photon Raman transition. Due to the SU($N$) symmetry of the $^1$S$_0$ ground-state manifold which is insensitive to external magnetic field, an optical AC Stark effect is applied to split the ground spin states and separate an effective spin-1/2 subspace out from other hyperfine levels for the realization of SOC. With a momentum-dependent spin-orbit gap being suddenly opened by switching on the Raman transition, the dephasing of spin dynamics is observed, as a consequence of the momentum-dependent Rabi oscillations. Moreover, the momentum asymmetry of the spin-orbit coupled Fermi gas is also examined after projection onto the bare spin state and the corresponding momentum distribution is measured for different two-photon detuning. The realization of SOC for Yb fermions may open a new avenue to the study of novel spin-orbit physics with alkaline-earth-like atoms.
Two-electron and one-photon transitions in highly charged nickel-like ions
Institute of Scientific and Technical Information of China (English)
Xie Lu-You; Dong Chen-Zhong; Jiang Jun; Wan Jian-Jie; Yan Jun
2008-01-01
This paper calculates the transition wavelengths and probabilities of the two-electron and one-photon(TEOP) transition from the(38-11/24dj)J:1,2 to(3p-13/24s1/2)J=1 and the(3p-11/2481/2)J=1 to(3d-1j4dj1)J=1,2 for highly charged Ni-like ions with atomic number Z in the range 47≤Z≤92.In the calculations,the multi-configuration Dirac-Fock method and corresponding program packages GRASP92 and REOS99 were used,and the relativistic effects,correlation effects and relaxation effects were considered systematically.It is found that the TEOP transitions are very sensitive to the correlation of electrons,and the probabilities will be enhanced sharply in some special Z regions along the isoelectronic sequence.The present TEOP transition wavelengths are compared with the available data from some previous publications,good agreement is obtained.
Spin-orbit-coupled two-electron Fermi gases of ytterbium atoms
Song, Bo; He, Chengdong; Zhang, Shanchao; Hajiyev, Elnur; Huang, Wei; Liu, Xiong-Jun; Jo, Gyu-Boong
2016-12-01
We demonstrate all-optical implementation of spin-orbit coupling (SOC) in a two-electron Fermi gas of 173Yb atoms by coupling two hyperfine ground states with a narrow optical transition. Due to the SU (N ) symmetry of the S10 ground-state manifold which is insensitive to external magnetic fields, an optical ac Stark effect is applied to split the ground spin states, which exhibits a high stability compared with experiments on alkali-metal and lanthanide atoms, and separate out an effective spin-1/2 subspace from other hyperfine levels for the realization of SOC. The dephasing spin dynamics when a momentum-dependent spin-orbit gap is suddenly opened and the asymmetric momentum distribution of the spin-orbit-coupled Fermi gas are observed as a hallmark of SOC. The realization of all-optical SOC for ytterbium fermions should offer a route to a long-lived spin-orbit-coupled Fermi gas and greatly expand our capability of studying spin-orbit physics with alkaline-earth-metal-like atoms.
Banerjee, Srijib; Furtmüller, Paul G; Obinger, Christian
2011-02-01
Lactoperoxidase (LPO), a member of the peroxidase-cyclooxygenase superfamily, is found in multiple human exocrine secretions and acts as a first line of defense against invading microorganisms by production of antimicrobial oxidants. Because of its ability to efficiently catalyze one- and two-electron oxidation reactions of inorganic and organic compounds, the heme peroxidase is widely used in food biotechnology, cosmetic industry, and diagnostic kits. In order to probe its structural integrity, conformational, and thermal stability, we have undertaken a comprehensive investigation by using complementary biophysical techniques including UV-Vis, circular dichroism and fluorescence spectroscopy as well as differential scanning calorimetry (DSC). The oxidoreductase exhibits a high chemical and thermal stability under oxidizing conditions but is significantly destabilized by addition of DTT. Due to its unique ester bonds between the prosthetic group and the protein as well as six intra-chain disulfides, unfolding of the central compact (-helical core occurs concomitantly with denaturation of the heme cavity. The corresponding enthalpic and entropic contributions to the free enthalpy of unfolding are presented. Together with spectroscopic data they will be discussed with respect to the known structure of bovine LPO and homologous myeloperoxidase as well as to its practical application.
Yang, Yang; Dominguez, Adriel; Zhang, Du; Lutsker, Vitalij; Niehaus, Thomas A; Frauenheim, Thomas; Yang, Weitao
2017-03-28
The particle-particle random phase approximation (pp-RPA) is a promising method for studying charge transfer(CT) excitations. Through a detailed analysis on two-electron deficient systems, we show that the pp-RPA is always able to recover the long-distance asymptotic -1/R trend for CT excitations as a result of the concerted effect between orbital energies and the pp-RPA kernel. We also provide quantitative results for systems with relatively short donor-acceptor distances. With conventional hybrid or range-separated functionals, the pp-RPA performs much better than time-dependent density functional theory (TDDFT), although it still gives underestimated results which are not as good as TDDFT with system-dependent tuned functionals. For pp-RPA, there remain three great challenges in dealing with CT excitations. First, the delocalized frontier orbitals in strongly correlated systems often lead to difficulty with self-consistent field convergence as well as an incorrect picture with about half an electron transferred. Second, the commonly used density functionals often underestimate the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (LUMO) for the two-electron deficient species, resulting in systems with delocalized orbitals. Third, the performance of pp-RPA greatly depends on the energy difference between the LUMO and a higher virtual orbital. However, the meaning of the orbital energies for higher virtual orbitals is still not clear. We also discuss the performance of an approximate pp-RPA scheme that uses density functional tight binding (pp-DFTB) as reference and demonstrate that the aforementioned challenges can be overcome by adopting suitable range-separated hybrid functionals. The pp-RPA and pp-DFTB are thus promising general approaches for describing charge transfer excitations.
Smith, Susan Y; Doyle, Nancy; Boyer, Marilyne; Chouinard, Luc; Saito, Hitoshi
2013-11-01
Vitamin D insufficiency is common in elderly people worldwide, and intake of supplementary calcium and vitamin D is recommended to those with a high risk of fracture. Several clinical studies and meta-analyses have shown that calcium and vitamin D supplementation reduces osteoporotic fractures, and a strong correlation exists between vitamin D status and fracture risk. Vitamin D supplementations improve calcium balance in the body; however, it remains unclear whether vitamin D directly affects bone metabolism. Recently, eldecalcitol (ELD), an active form of vitamin D analog, has been approved for the treatment of osteoporosis in Japan. A 3-year clinical trial showed ELD treatment increased lumbar spine bone mineral density (BMD) and reduced fracture risk in patients with osteoporosis. To evaluate the mechanism of ELD action in bone remodeling, ovariectomized cynomolgus monkeys were treated with 0.1 or 0.3μg/day of ELD for 6months. This treatment increased lumbar BMD by 4.4% and 10.2%, respectively, and suppressed ovariectomy-induced increases in bone turnover markers compared to OVX-vehicle control. Histomorphometric analysis of bone revealed that both bone formation parameters and bone resorption parameters in the trabecular bone of the lumbar vertebrae were suppressed by ELD treatment. ELD treatment also improved biomechanical properties of the lumbar vertebrae and the femoral neck in the ovariectomized cynomolgus monkeys. These results indicate that, in a bone-remodeling animal model, ELD increases BMD and improves bone biomechanical properties by normalizing bone turnover. Therefore, ELD has a direct and potentially beneficial effect on bone metabolism. Copyright © 2013 The Authors. Published by Elsevier Inc. All rights reserved.
Dehghani, Mehdi; Behjat, Abbas; Tajabadi, Fariba; Taghavinia, Nima
2015-03-01
Planar superstrate CuInS2 (CIS) solar cell devices are fabricated using totally solution-processed deposition methods. These Cd-free devices are structured by FTO/TiO2/In2S3/CIS/carbon, where TiO2 and In2S3 are deposited by spray pyrolysis, and a CIS film is deposited using spin-coating followed by annealing at 250 °C. The pasted carbon layer is utilized as the anode. No further sulfurization or selenization is employed. The Cu/In ratio in the ink is found as a critical factor affecting the morphology and crystallinity of the film as well as the photovoltaic performance of the device. An optimum Cu/In = 1.05 results in large-grain films with sharp diffraction peaks and, subsequently, optimal series resistance and shunt conductance. It is also found that the chloride-based ink results in CIS films with considerably reduced metastable phases, compared to the conventional acetate-based inks. A current density of 23.6 mA cm-2 is obtained for the best devices, leading to a conversion efficiency of 4.1%.
Energy Technology Data Exchange (ETDEWEB)
Liu, Bin; Liu, Ning-Ning; Liu, Wei-Hua; Zhang, Shuang-Wei; Zhang, Jing-Zhi; Li, Ai-Qun [Department of Cardiology, The Second Affiliated Hospital of Guangzhou Medical University, Guangzhou (China); Guangzhou Institute of Cardiovascular Disease, Guangzhou (China); Liu, Shi-Ming, E-mail: gzliushiming@126.com [Department of Cardiology, The Second Affiliated Hospital of Guangzhou Medical University, Guangzhou (China); Guangzhou Institute of Cardiovascular Disease, Guangzhou (China)
2016-07-08
Lectin-like oxidized low-density lipoprotein receptor-1 (LOX-1) and GATA Binding Protein 4 (GATA4) are important for the growth of cardiac fibroblasts (CFs). When deregulated, LOX-1 and GATA4 can cause cardiac remodeling. In the present study, we found novel evidence that GATA4 was required for the LOX-1 regulation of CF proliferation. The inhibition of LOX-1 by RNA interference LOX-1 lentivirus resulted in the loss of PI3K/Akt activation and GATA4 protein expression. The overexpression of LOX-1 by lentivirus rescued CF proliferation, PI3K/Akt activation, and GATA4 protein expression. Moreover, GATA4 overexpression enhanced CF proliferation with LOX-1 inhibition. We also found that the inhibition of PI3K/Akt activation by LY294002, a PI3K inhibitor, reduced cell proliferation and protein level of GATA4. In summary, GATA4 may play an important role in the LOX-1 and PI3K/Akt regulation of CF proliferation. -- Highlights: •GATA4 is regulated by LOX-1 signaling in CFs. •GATA4 is involved in LOX-1 regulating CF proliferation. •GATA4 is regulated by PI3K/Akt signaling in CFs.
Dey, Gangotri; Elliott, Simon D
2012-09-06
We present theoretical studies based on first-principles density functional theory calculations for the possible gas-phase mechanism of the atomic layer deposition (ALD) of copper by transmetalation from common precursors such as Cu(acac)(2), Cu(hfac)(2), Cu(PyrIm(R))(2) with R = (i)Pr and Et, Cu(dmap)(2), and CuCl(2) where diethylzinc acts as the reducing agent. An effect on the geometry and reactivity of the precursors due to differences in electronegativity, steric hindrance, and conjugation present in the ligands was observed. Three reaction types, namely, disproportionation, ligand exchange, and reductive elimination, were considered that together comprise the mechanism for the formation of copper in its metallic state starting from the precursors. A parallel pathway for the formation of zinc in its metallic form was also considered. The model Cu(I) molecule Cu(2)L(2) was studied, as Cu(I) intermediates at the surface play an important role in copper deposition. Through our study, we found that accumulation of an LZnEt intermediate results in zinc contamination by the formation of either Zn(2)L(2) or metallic zinc. Ligand exchange between Cu(II) and Zn(II) should proceed through a Cu(I) intermediate, as otherwise, it would lead to a stable copper molecule rather than copper metal. Volatile ZnL(2) favors the ALD reaction, as it carries the reaction forward.
In vivo accuracy of two electronic foramen locators based on different operation systems.
Vasconcelos, Bruno Carvalho de; Araújo, Rebeca Bastos Rocha; Silva, Francisco Cláudio Fernandes Alves e; Luna-Cruz, Suyane Maria; Duarte, Marco Antonio Hungaro; Fernandes, Carlos Augusto de Oliveira
2014-01-01
The aim of this study was to compare in vivo the accuracy of two electronic foramen locators (EFLs) based on different operation systems - Root ZX and Propex II. Ten healthy adult patients needing premolar extractions due to orthodontic reasons participated in the study, providing a sample of 17 noncarious, non-restored, vital teeth (n= 24 canals). After coronal access preparation and cervical preflaring and prior to tooth extraction, the root canal length was measured alternating the two EFLs. All measurements were performed with K-files well fitted to the canal diameter at the level that each EFL indicated the apical foramen in their display (APEX or 0.0). The last K-file were fixed in place with cyanoacrylate, the tooth was extracted, and the apical 4 mm of each root were resected to measure the distance between the file tip and the apical foramen. The mean errors based on the absolute values of discrepancies were 0.30 ± 0.29 mm (Root ZX) and 0.32 ± 0.27 mm (Propex II). Analysis by the Wilcoxon test for paired samples showed no statistically significant differences between the electronic canal measurements performed with the EFLs (p=0.587). The apical foramen was accurately located in 75% (Root ZX) and 66.7% (Propex II) of the cases, considering a ±0.5 mm error margin, with no statistically significant difference by the chi-square test. Despite having different measurement mechanisms, both EFLs were capable of locating the apical foramen with high accuracy in vivo. Under the tested clinical conditions, Root ZX and Propex II displayed similar results.
Green, Jennifer C; Green, Malcolm L H; Parkin, Gerard
2012-12-07
Although compounds that feature 3-centre 2-electron (3c-2e) bonds are well known, there has been no previous effort to classify the interactions according to the number of electrons that each atom contributes to the bond, in a manner analogous to the classification of 2-centre 2-electron (2c-2e) bonds as either normal covalent or dative covalent. This article provides an extension to the Covalent Bond Classification (CBC) method by categorizing 3c-2e interactions according to whether (i) the two electrons are provided by one or by two atoms and (ii) the central bridging atom provides two, one, or zero electrons. Class I 3c-2e bonds are defined as those in which two atoms each contribute one electron to the 3-centre orbital, while Class II 3c-2e bonds are defined as systems in which the pair of electrons are provided by a single atom. Class I and Class II 3c-2e interactions can be denoted by structure-bonding representations that employ the "half-arrow" notation, which also provides a convenient means to determine the electron count at a metal centre. In contrast to other methods of electron counting, this approach provides a means to predict metal-metal bond orders that are in accord with theory. For example, compounds that feature symmetrically bridging carbonyl ligands do not necessarily have to be described as "ketone derivatives" because carbon monoxide can also serve as an electron pair donor to two metal centres. This bonding description also provides a simple means to rationalize the theoretical predictions of the absence of M-M bonds in molecules such as Fe(2)(CO)(9) and [CpFe(CO)(2)](2), which are widely misrepresented in textbooks as possessing M-M bonds.
The case for synchrotron radiation studies of two-electron ions, atoms, and molecules at the ALS
Lubell, M. S.
1995-05-01
The theoretical description of two-electron systems has remained one of the most vexing problems in atomic physics since Bohr first introduced the concept of the quantized atom in 1913. Despite the diversity in approach, a degree of orthodoxy developed over the course of many years for characterizing and clasifying the discrete spectrum of two-electron states and for describing the features of the near-threshold double continuum. The last four years have seen this orthodoxy challenged both theoretically and experimentally. As a result, a strong need exists for additional experimental investigations of two-electron systems. We will first examine the long-held orthodox views and the recent challenges to them. We will then review the details and status of a new program at the Advanced Light Source (ALS) of Lawrence Berkeley Laboratory that has been developed by the NAU8 Collaboration to address this need.
Zhang, Min; E, Wenbo; Ohkubo, Kei; Sanchez-Garcia, David; Yoon, Dae-Wi; Sessler, Jonathan L; Fukuzumi, Shunichi; Kadish, Karl M
2008-02-21
Electron-transfer interconversion between the four-electron oxidized form of a quaterpyrrole (abbreviated as P4 for four pyrroles) and the two-electron oxidized form (P4H2) as well as between P4H2 and its fully reduced form (P4H4) bearing analogous substituents in the alpha- and beta-pyrrolic positions was studied by means of cyclic voltammetry and UV-visible spectroelectrochemistry combined with ESR and laser flash photolysis measurements. The two-electron oxidized form, P4H2, acts as both an electron donor and an electron acceptor. The radical cation (P4H2*+) and radical anion (P4H2*-) are both produced by photoinduced electron transfer from dimeric 1-benzyl-1,4-dihydronicotinamide to P4H2, whereas the cation radical form of the compound is also produced by electron-transfer oxidation of P4H2 with [Ru(bpy)3]3+. The ESR spectra of P4H2*+ and P4H2*- were recorded at low temperature and exhibit spin delocalization over all four pyrrole units. Thus, the two-electron oxidized form of the quaterpyrrole (P4H2) displays redox and electronic features analogous to those seen in the case of porphyrins and may be considered as a simple, open-chain model of this well-studied tetrapyrrolic macrocycle. The dynamics of deprotonation from P4H2*+ and disproportionation of P4H2 were examined by laser flash photolysis measurements of photoinduced electron-transfer oxidation and reduction of P4H2, respectively.
Institute of Scientific and Technical Information of China (English)
Ingolf Schiefke; Andreas Fach; Marcus Wiedmann; Andreas V. Aretin; Eva Schenker; Gudrun Borte; Manfred Wiese; Joachim Moessner
2005-01-01
AIM: Previous studies suggest that loss of bone mineral density (BMD) frequently occurs in patients with chronic viral liver disease, presenting with histologically proven liver cirrhosis. However, little is known about the occurrence of bone disease in non-cirrhotic patients with chronic hepatitis B or C. Therefore, it was the aim of this study to evaluate this particular population for BMD and bone turnover markers.METHODS: Biochemical markers of bone turnover and BMD were measured in 43 consecutive patients with HCV (n = 30)or HBV (n = 13) infection without histological evidence for liver cirrhosis. Mean age was 49 years (range 26-77 years). BMD was measured by dual X-ray absorptiometry in the femoral neck (FN) and the lumbar spine (LS) region. In addition, bone metabolism markers were measured.RESULTS: BMD was lowered in 25 (58%) of the patients with chronic hepatitis B or C (FN: 0.76 (0.53-0.99); LS:0.96 (0.62-1.23) g/cm2). Eight (32%) osteopenic patients were diagnosed with osteoporosis. Bone-specific alkaline phosphatase (P = 0.005) and intact parathyroid hormone (iPTH) (P = 0.001) were significantly elevated in the more advanced stages of fibrosis. Mean 7-score value was lower in patients with chronic hepatitis C as compared to patients suffering from chronic hepatitis B; however, the difference was not statistically significant (P = 0.09).CONCLUSION: There was a significantly reduced BMD in non-cirrhotic patients with chronic hepatitis B or C infection. Alterations of bone metabolism already occurred in advanced liver fibrosis without cirrhosis. According to our results, these secondary effects of chronic viral hepatitis should be further investigated.
Zeng, Zhipeng; Xie, Qiang; Huang, Yuan; Zhao, Yuanyuan; Li, Weihua; Huang, Zhengrong
2016-06-01
Brugada syndrome (BrS) is an inherited primary arrhythmia disorder, leading to sudden cardiac death due to ventricular tachyarrhythmia, but does not exhibit clinical cardiac abnormalities. The sodium voltage-gated channel α subunit 5 (SCN5A) gene, which encodes the α subunit of the cardiac sodium channel, Nav1.5, is the most common pathogenic gene, although ≥22 BrS‑susceptibility genes have previously been identified. In the present study, a novel genetic variant (p.D1690N) localized in the S5‑S6 linker of domain IV of the Nav1.5 channels was identified in a Chinese Han family. Wild‑type (WT) and p.D1690N Nav1.5 channels were transiently over‑expressed in HEK293 cells and analyzed via the whole-cell patch clamp technique. The p.D1690N mutation significantly reduced the peak sodium current density to 23% of WT (at ‑20 mV; P<0.01), shifted steady‑state activation by 7 mV to increasingly positive potentials (P<0.01). Furthermore, prolonging of the recovery from inactivation was observed in the p.D1690N mutant. No significant change was identified in steady‑state inactivation. Thus, the mutant‑induced changes contributed to the loss of function of Nav1.5 channels, which indicates that the p.D1690N variant may have a pathogenic role in BrS.
Müller, Philipp; Rothschild, Sacha I; Arnold, Walter; Hirschmann, Petra; Horvath, Lukas; Bubendorf, Lukas; Savic, Spasenija; Zippelius, Alfred
2016-01-01
Tumor-infiltrating lymphocytes play an important role in cell-mediated immune destruction of cancer cells and tumor growth control. We investigated the heterogeneity of immune cell infiltrates between primary non-small cell lung carcinomas (NSCLC) and corresponding metastases. Formalin-fixed, paraffin-embedded primary tumors and corresponding metastases from 34 NSCLC patients were analyzed by immunohistochemistry for CD4, CD8, CD11c, CD68, CD163 and PD-L1. The percentage of positively stained cells within the stroma and tumor cell clusters was recorded and compared between primary tumors and metastases. We found significantly fewer CD4(+) and CD8(+) T cells within tumor cell clusters as compared with the stromal compartment, both in primary tumors and corresponding metastases. CD8(+) T cell counts were significantly lower in metastatic lesions than in the corresponding primary tumors, both in the stroma and the tumor cell islets. Of note, the CD8/CD4 ratio was significantly reduced in metastatic lesions compared with the corresponding primary tumors in tumor cell islets, but not in the stroma. We noted significantly fewer CD11c(+) cells and CD68(+) as well as CD163(+) macrophages in tumor cell islets compared with the tumor stroma, but no difference between primary and metastatic lesions. Furthermore, the CD8/CD68 ratio was higher in primary tumors than in the corresponding metastases. We demonstrate a differential pattern of immune cell infiltration in matched primary and metastatic NSCLC lesions, with a significantly lower density of CD8(+) T cells in metastatic lesions compared with the primary tumors. The lower CD8/CD4 and CD8/CD68 ratios observed in metastases indicate a rather tolerogenic and tumor-promoting microenvironment at the metastatic site.
Meier, Joseph; Kappadath, S Cheenu
2015-11-08
We characterized the energy response of personal dose equivalent (Hp(10) in mrem) and the contribution of backscatter to the readings of two electronic personal dosimeter (EPD) models with radionuclides commonly used in a nuclear medicine clinic. The EPD models characterized were the RADOS RAD-60R, and the SAIC PD-10i. The experimental setup and calculation of EPD energy response was based on ANSI/HPS N13.11-2009. Fifteen RAD-60R and 2 PD-10i units were irradiated using (99m)Tc, (131)I, and (18)F radionuclides with emission energies at 140 keV, 364 keV, and 511 keV, respectively. At each energy, the EPDs output in Hp(10) [mrem] were recorded with 15 inch thick PMMA to simulate backscatter form the torso. Simultaneous free-in-air exposure rate measurements were also performed using two Victoreen ionization survey meters to calculate the expected EPD Hp(10) values per ANSI/HPS N13.11-2009. The energy response was calculated by taking the ratio of the EPD Hp(10) readings with the expected Hp(10) readings and a two-tailed z-test was used to determine the significance of the ratio deviating away from unity. The contribution from backscatter was calculated by taking the ratio of the EPD Hp(10) readings with and without backscatter material. A paired, two-tailed t-test was used to determine the significance of change in EPD Hp(10) readings. The RAD-60R mean energy response at 140 keV was 0.85, and agreed to within 5% and 11% at 364 and 511 keV, respectively. The PD-10i mean energy response at 140 keV was 1.20, and agreed to within 5% at 364 and 511 keV, respectively. On average, in the presence of acrylic, RAD-60R values increased by 32%, 12%, and 14%, at 140, 364, and 511 keV, respectively; all increases were statistically significant. The PD-10i increased by 25%, 19%, and 10% at 140 keV, 364 keV, and 511 keV, respectively; however, only the 140 keV measurement was statistically significant. Although both EPD models performed within the manufacturers' specifications of
DEFF Research Database (Denmark)
Vesborg, Peter Christian Kjærgaard; Seger, Brian
2016-01-01
Solar-drivenreduction of CO2 to solar fuels as an alternative to H2 via water splitting is an intriguing proposition. We modelthe solar-to-fuel (STF) efficiencies using realistic parameters basedon recently reported CO2 reduction catalysts with a highperformance tandem photoabsorber structure. CO...... and formate, whichare both two-electron reduction products, offer STF efficiencies (20.0%and 18.8%) competitively close to that of solar H2 (21.8%)despite markedly worse reduction catalysis. The slightly lower efficiencytoward carbon products is mainly due to electrolyte resistance, notoverpotential. Using...... a cell design where electrolyte resistance isminimized makes formate the preferred product from an efficiency standpoint(reaching 22.7% STF efficiency). On the other hand, going beyond a2 electron reduction reaction, the more highly reduced products seemunviable with presently available electrocatalysts...
Adiabatic potential energy curves of long-range Rydberg molecules: Two-electron R-matrix approach
Tarana, Michal
2016-01-01
We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. Only diatomic molecules are considered. The method is based on a two-electron \\rmath approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via multichannel version of the Coulomb Green's function. This approach is put into a test by its application to a study of Rydberg states of the hydrogen molecule for internuclear distances $R$ from 20 to 400 bohrs and energies corresponding to $n$ from 3 to 22. The results are compared with previous quantum chemical calculations (lower quantum numbers $n$) and computations based on contact potential models (higher quantum numbers $n$).
Sharp, P. M.; D'Amico, I.
2016-02-01
We consider a model system of two electrons confined in a two-dimensional harmonic oscillator potential, with the electrons interacting via an α / r2 potential, and subject to a magnetic field applied perpendicular to the plane of confinement. Our results show that variations in the strength of the electron-electron interaction generate a "band structure" in ground state metric spaces, which shares many characteristics with those generated as a result of varying the confinement potential. In particular, the metric spaces for wavefunctions, particle densities, and paramagnetic current densities all exhibit distinct "bands" and "gaps". The behavior of the polar angle of the bands also shares traits with that obtained by varying the confinement potential, but the behavior of the arc lengths of the bands on the metric space spheres can be seen to be different for the two cases and opposite for a large range of angular momentum values. The findings here and in Refs. [1,2] demonstrate that the "band structure" that arises in ground state metric spaces when a magnetic field is applied is a robust feature.
Institute of Scientific and Technical Information of China (English)
CAI Liang; ZHANG Ping; YANG Tao; PAN Xiao-Yin
2011-01-01
By using the path integral approach, we investigate the problem of Hooke's atom (two electrons interacting with Coulomb potential in an external harmonic-oscillator potential) in an arbitrary time-dependent electric field. For a certain infinite set of discrete oscillator frequencies, we obtain the analytical solutions. The ground state polarization of the atom is then calculated. The same result is also obtained through linear response theory.
Gedanken Densities and Exact Constraints in Density Functional Theory
Perdew, John P; Sun, Jianwei; Burke, Kieron
2014-01-01
Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities are designed for the purpose of this construction, but need not be realistic. The uniform electron gas is an old gedanken density. Here, we propose a spherical two-electron gedanken density in which the dimensionless density gradient can be an arbitrary positive constant wherever the density is non-zero. The Lieb-Oxford lower bound on the exchange energy can be satisfied within a generalized gradient approximation (GGA) by bounding its enhancement factor or simplest GGA exchange-energy density. This enhancement-factor bound is well known to be sufficient, but our gedanken density shows that it is also necessary. The conventional exact exchange-energy density satisfies no such local bound, but energy densities are not unique, and the simplest GGA exchange-energy density is no...
Katzel, L I; Busby-Whitehead, M J; Rogus, E M; Krauss, R M; Goldberg, A P
1994-02-01
Healthy older (64 +/- 1 years, mean +/- SEM) athletic (maximal oxygen consumption [VO2max] > 40 mL/kg/min) normocholesterolemic men with no prior history of coronary artery disease (CAD) were recruited for cardiovascular and metabolic studies. Thirty-three percent had asymptomatic exercise-induced ST segment depression on their exercise electrocardiogram (ECG), consistent with silent myocardial ischemia (SI). We hypothesized that abnormalities in high-density lipoprotein (HDL) and postprandial triglyceride (TG) metabolism may increase their risk for CAD. Compared with 12 nonischemic controls of comparable age, percent body fat, and VO2max, the 13 men with SI had decreased fasting HDL cholesterol ([HDL-C] 41 +/- 2 v 50 +/- 2 mg/dL, P postprandial plasma TG, chylomicron-TG, and very-low-density lipoprotein (VLDL)-TG levels and postprandial areas were higher in men with SI (P < .001).(ABSTRACT TRUNCATED AT 250 WORDS)
Ghosh, Debasis; Lim, Joonwon; Narayan, Rekha; Kim, Sang Ouk
2016-08-31
Modern flexible consumer electronics require efficient energy storage devices with flexible free-standing electrodes. We report a simple and cost-effective route to a graphene-based composite aerogel encapsulating metal oxide nanoparticles for high energy density, free-standing, binder-free flexible pseudocapacitive electrodes. Hydrothermally synthesized Co3O4 nanoparticles are successfully housed inside the microporous graphene aerogel network during the room temperature interfacial gelation at the Zn surface. The resultant three-dimensional (3D) rGO-Co3O4 composite aerogel shows mesoporous quasiparallel layer stack morphology with a high loading of Co3O4, which offers numerous channels for ion transport and a 3D interconnected network for high electrical conductivity. All solid state asymmetric pseudocapacitors employing the composite aerogel electrodes have demonstrated high areal energy density of 35.92 μWh/cm(2) and power density of 17.79 mW/cm(2) accompanied by excellent cycle life.
Energy Technology Data Exchange (ETDEWEB)
Hoy, Erik P.; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)
2015-08-14
Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.
Hoy, Erik P; Mazziotti, David A
2015-08-14
Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.
Two-electron reduction of nitroaromatic compounds by flavin mononucleotide. DFT computational study
Directory of Open Access Journals (Sweden)
Liudmyla K. Sviatenko
2016-08-01
Full Text Available The mechanism for reduction of nitroaromatic compounds by flavin mononucleotide (FMN was examined at MPWB1K/tzvp level. The solvent effects were calculated using a PCM(Pauling and SMD(Pauling solvation models for ions and neutral molecules, respectively. Calculated thermodynamics of the reduction of nitro group to nitroso group suggests consequtive four-steps’ process (electron–proton–electron–proton transfer where the first proton comes from solution, while the second one – from FMN. Water molecule releases during fourth step of the process. Electron attachment to nitrocompound and electron lose by reduced FMN facilitate the breaking of N–O bond and proton release, respectively. Calculations show that reduction of nitro group to nitroso group in studied nitrocompounds is a thermodynamically feasible with 56–59 kcal/mol Gibbs free energy release. The most easy electron transfer proceeds for TNT (2,4,6-trinitrotoluene and NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one. While the most energy release occurs during proton transfer in case of ANTA (5-amino-3-nitro-1H-1,2,4-triazole.
Becker, A; Faisal, F
2001-03-26
Recently observed momentum distribution of doubly charged recoil-ions of atoms produced by femtosecond infrared laser pulses is analyzed using the so-called intense-field many-body S-matrix theory. Observed characteristics of the momentum distributions, parallel and perpendicular to the polarization axis, are reproduced by the theory. It is shown that correlated energy-sharing between the two electrons in the intermediate state and their 'Volkov-dressing' in the final state, can explain the origin of these characteristics.
Energy Technology Data Exchange (ETDEWEB)
Errea, L.F.; Mendez, L.; Riera, A.
1983-06-01
In a previous paper we have pointed out that the common-translation-factor (CTF) method is the only one which, at present, and within the framework of the molecular model of atomic collisions, can be shown to be both convergent and computationally fast, even for many-electron systems. In this Communication we check that this second statement is correct, presenting, for the first time, a molecular calculation involving two-electron translation factors, for He/sup +/ + H collisions. A careful study of the sensitivity of the calculated cross sections to the choice of the CTF is performed, and conclusions on that sensitivity are drawn, for several types of processes.
Boudam, M. K.; Saoudi, B.; Moisan, M.; Ricard, A.
2007-03-01
The flowing afterglow of an N2-O2 discharge in the 0.6-10 Torr range is examined in the perspective of achieving sterilization of medical devices (MDs) under conditions ensuring maximum UV intensity with minimum damage to polymer-based MDs. The early afterglow is shown to be responsible for creating strong erosion damage, requiring that the sterilizer be operated in a dominant late-afterglow mode. These two types of afterglow can be characterized by optical emission spectroscopy: the early afterglow is distinguished by an intense emission from the N_{2}^{+} 1st negative system (band head at 391.4 nm) while the late afterglow yields an overpopulation of the v' = 11 ro-vibrational level of the N2(B) state, indicating a reduced contribution from the early afterglow N2 metastable species. We have studied the influence of operating conditions (pressure, O2 content in the N2-O2 mixture, distance of the discharge from the entrance to the afterglow (sterilizer) chamber) in order to achieve a dominant late afterglow that also ensures maximum and almost uniform UV intensity in the sterilization chamber. As far as operating conditions are concerned, moving the plasma source sufficiently far from the chamber entrance is shown to be a practical means for significantly reducing the density of the characteristic species of the early afterglow. Using the NO titration method, we obtain the (absolute) densities of N and O atoms in the afterglow at the NO injection inlet, a few cm before the chamber entrance: the N atom density goes through a maximum at approximately 0.3-0.5% O2 and then decreases, while the O atom density increases regularly with the O2 percentage. The spatial variation of the N atom (relative) density in the chamber is obtained by recording the emission intensity from the 1st positive system at 580 nm: in the 2-5 Torr range, this density is quite uniform everywhere in the chamber. The (relative) densities of N and O atoms in the discharge are determined by using
Progar, R A; Blackford, D C; Cluck, D R; Costello, S; Dunning, L B; Eager, T; Jorgensen, C L; Munson, A S; Steed, B; Rinella, M J
2013-02-01
Mountain pine beetle, Dendroctonus ponderosae Hopkins (Coleoptera: Curculionidae: Scolytinae), is among the primary causes of mature lodgepole pine, Pinus contorta variety latifolia mortality. Verbenone is the only antiaggregant semiochemical commercially available for reducing mountain pine beetle infestation of lodgepole pine. The success of verbenone treatments has varied greatly in previous studies because of differences in study duration, beetle population size, tree size, or other factors. To determine the ability of verbenone to protect lodgepole pine over long-term mountain pine beetle outbreaks, we applied verbenone treatments annually for 3 to 7 yr at five western United States sites. At one site, an outbreak did not develop; at two sites, verbenone reduced lodgepole pine mortality in medium and large diameter at breast height trees, and at the remaining two sites verbenone was ineffective at reducing beetle infestation. Verbenone reduced mountain pine beetle infestation of lodgepole pine trees in treated areas when populations built gradually or when outbreaks in surrounding untreated forests were of moderate severity. Verbenone did not protect trees when mountain pine beetle populations rapidly increase.
Adidharma, Hertanto; Tan, Sugata P
2016-07-07
Canonical Monte Carlo simulations on face-centered cubic (FCC) and hexagonal closed packed (HCP) Lennard-Jones (LJ) solids are conducted at very low temperatures (0.10 ≤ T(∗) ≤ 1.20) and high densities (0.96 ≤ ρ(∗) ≤ 1.30). A simple and robust method is introduced to determine whether or not the cutoff distance used in the simulation is large enough to provide accurate thermodynamic properties, which enables us to distinguish the properties of FCC from that of HCP LJ solids with confidence, despite their close similarities. Free-energy expressions derived from the simulation results are also proposed, not only to describe the properties of those individual structures but also the FCC-liquid, FCC-vapor, and FCC-HCP solid phase equilibria.
Tarana, Michal; Čurík, Roman
2016-05-01
We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. The method is based on a two-electron R-matrix approach inside a sphere centered on one of the atoms. The wave function is then connected to a Coulomb region outside the sphere via a multichannel version of the Coulomb Green's function. This approach is applied to a study of Rydberg states of Rb2 for internuclear separations R from 40 to 320 bohrs and energies corresponding to n from 7 to 30. We report bound states associated with the low-lying 3Po resonance and with the virtual state of the rubidium atom that turn into ion-pair-like bound states in the Coulomb potential of the atomic Rydberg core. The results are compared with previous calculations based on single-electron models employing a zero-range contact-potential and short-range modele potential. Czech Science Foundation (Project No. P208/14-15989P).
Cleaves, Peter A; King, David M; Kefalidis, Christos E; Maron, Laurent; Tuna, Floriana; McInnes, Eric J L; McMaster, Jonathan; Lewis, William; Blake, Alexander J; Liddle, Stephen T
2014-09-22
Two-electron reductive carbonylation of the uranium(VI) nitride [U(Tren(TIPS))(N)] (2, Tren(TIPS)=N(CH2CH2NSiiPr3)3) with CO gave the uranium(IV) cyanate [U(Tren(TIPS))(NCO)] (3). KC8 reduction of 3 resulted in cyanate dissociation to give [U(Tren(TIPS))] (4) and KNCO, or cyanate retention in [U(Tren(TIPS))(NCO)][K(B15C5)2] (5, B15C5=benzo-15-crown-5 ether) with B15C5. Complexes 5 and 4 and KNCO were also prepared from CO and the uranium(V) nitride [{U(Tren(TIPS))(N)K}2] (6), with or without B15C5, respectively. Complex 5 can be prepared directly from CO and [U(Tren(TIPS))(N)][K(B15C5)2] (7). Notably, 7 reacts with CO much faster than 2. This unprecedented f-block reactivity was modeled theoretically, revealing nucleophilic attack of the π* orbital of CO by the nitride with activation energy barriers of 24.7 and 11.3 kcal mol(-1) for uranium(VI) and uranium(V), respectively. A remarkably simple two-step, two-electron cycle for the conversion of azide to nitride to cyanate using 4, NaN3 and CO is presented.
Gupta, Shikha; Manske, Sarah L; Judex, Stefan
2012-01-01
A single exposure to hindlimb unloading leads to changes in body mass, body composition and bone, but the consequences of multiple exposures are not yet understood. Within a 18wk period, adult C57BL/6 male mice were exposed to one (1x-HLU), two (2x-HLU) or three (3x-HLU) cycles of 2 wk of hindlimb unloading (HLU) followed by 4 wk of reambulation (RA), or served as ambulatory age-matched controls. In vivo µCT longitudinally tracked changes in abdominal adipose and lean tissues, lumbar vertebral apparent volumetric bone mineral density (vBMD) and upper hindlimb muscle cross-sectional area before and after the final HLU and RA cycle. Significant decreases in total adipose tissue and vertebral vBMD were observed such that all unloaded animals reached similar values after the final unloading cycle. However, the magnitude of these losses diminished in mice undergoing their 2nd or 3rd HLU cycle. Irrespective of the number of HLU/RA cycles, total adipose tissue and vertebral vBMD recovered and were no different from age-matched controls after the final RA period. In contrast, upper hindlimb muscle cross-sectional area was significantly lower than controls in all unloaded groups after the final RA period. These results suggest that tissues in the abdominal region are more resilient to multiple bouts of unloading and more amenable to recovery during reambulation than the peripheral musculoskeletal system. PMID:23976804
Fagnant, Heather S; Uzumcu, Mehmet; Buckendahl, Patricia; Dunn, Michael G; Shupper, Peter; Shapses, Sue A
2014-12-01
Endogenous estrogen has beneficial effects on mature bone and negatively affects the developing skeleton, whereas the effect of environmental estrogens is not known. Methoxychlor (MXC) is a synthetic estrogen known as a persistent organochlorine and used as a pesticide. Methoxychlor and its metabolites display estrogenic, anti-estrogenic and anti-androgenic activity and may therefore influence bone. Fifty-eight male fetal and neonatal rats were exposed to either: a negative control (DMSO), 0.020, 100 mg/kg MXC, or 1 mg/kg β-estradiol-3-benzoate (EB; positive control). Rats were treated daily for 11 days, from embryonic day 19 to postnatal day (PND) 7 or for 4 days during the postnatal period (PND 0-7). All rats were analyzed at PND-84. Total body, femur, spine, and tibia areal bone mineral density (BMD) and content (BMC), lean body mass (LBM) and fat were measured by dual energy X-ray absorptiometry. Bone geometry and volumetric (v) BMD were measured using micro-computed tomography and biomechanical properties using three-point bending were assessed. Rats exposed to EB or MXC (at either the high and/or low dose), independent of exposure interval showed lower body weight, LBM, tibia and femur BMD and length, and total body BMD and BMC than DMSO control group (p ≤ 0.05). Methoxychlor and EB exposure increased cortical porosity compared to DMSO controls. Trabecular vBMD, number and separation, and cortical polar moment of inertia and cross-sectional area were lower due to EB exposure compared to control (p < 0.05). Early MXC exposure compromises cortical porosity and bone size at maturity, and could ultimately increase the risk of fracture with aging.
Institute of Scientific and Technical Information of China (English)
CHEN Jia-wei; ZHOU Shi-bei; TAN Zhi-ming
2010-01-01
Background Oxidative stress and inflammation are important steps in the pathogenesis of atherosclerosis. We postulated that therapeutic concentrations of aspirin and pravastatin, especially in combination, may suppress oxidative stress and inflammation in endothelial cells, and this concept was examined in human coronary artery endothelial cells (HCAECs).Methods Human coronary artery endothelial cells were cultured and treated with oxidized-low density iipoprotein (ox-LDL, 60 μg/ml for 24 hours) alone, or pre-treated with aspirin (1, 2 or 5 mmol/L), pravastatin (1, 5 or 10 μmol/L) or their combination (1 mmol/L aspirin and 5 μmol/L pravastatin), followed by ox-LDL treatment. After respective treatment,superoxide anion production, p38 mitogen activated protein kinase and transcription factor NF-κB activation, protein expression of lectin-like ox-LDL receptor-1 (LOX-1) and adhesion molecules, and monocyte adhesion were measured.Results Ox-LDL treatment greatly elicited its receptor LOX-1 expression, superoxide anion production and inflammatory response, which were minimally affected by low concentration of aspidn (1 mmol/L) or pravastatin (5 μmol/L), but were markedly decreased by their combination. Activation of p38 mitogen activated protein kinase and NF-κB, the expression of intercellular adhesion molecule-1 and monocyte chemotactic protein-1, which were only mildly affected by aspirin or pravastatin alone, were significantly attenuated by their combination. As a consequence, monocyte adhesion to endothelial cells was markedly attenuated by the combination of the two agents. Well-known anti-oxidants α-tocopherol and γ-tocopherol had similar inhibitory effects on ox-LDL-mediated oxidative stress and LOX-1 expression as well as monocyte adhesion as did the combination of aspirin and pravastatin.Conclusions These studies point to a positive interaction between aspidn and pravastatin with regard to endothelial biology. Anti-oxidant and subsequent anti
Silva, Franck; Reiter, Maud; Mills-Webb, Rebecca; Sawicki, Marcin; Klär, Daniel; Bensel, Nicolas; Wagner, Alain; Gouverneur, Véronique
2006-10-27
A novel palladium(II)-catalyzed oxy-carbopalladation process was developed allowing for the orchestrated union of hydroxy ynones with ethyl acrylate, two electron-deficient reactants. With beta-hydroxy ynones, this cascade Wacker-Heck process gave access to highly functionalized tri- or tetrasubstituted dihydropyranones featuring an unusual dienic system. For diastereomerically pure and for enantioenriched beta-hydroxyynones, these reactions proceed without affecting the stereochemical integrity of the existing stereocenters. In addition, tetrasubstituted furanones can be prepared when alpha-hydroxyynones and ethyl acrylate are used as starting materials. The dihydropyranones and furanones obtained upon cyclization are novel compounds, but structurally related carbohydrate derivatives featuring a similar dienic system have been used as starting materials for the construction of polyannulated products, suggesting that these cascade Pd(II)-mediated oxidative heterocyclizations are of value for various synthetic applications.
Serov, Vladislav V; Sergeeva, Tatiana A; Vinitsky, Sergue I
2012-01-01
A review of some recently developed methods of calculating multiple differential cross-sections of photoionization and electron impactionization of atoms and molecules having two active electrons is presented. The methods imply original approaches to calculating three-particle Coulomb wave functions. The external complex scaling method and the formalism of the Schroedinger equation with a source in the right-hand side are considered. Efficiency of the time-dependent approaches to the scattering problem, such as the paraxial approximation and the time-dependent scaling, is demonstrated. An original numerical method elaborated by the authors for solving the 6D Schroedinger equation for an atom with two active electrons, based on the Chang-Fano transformation and the discrete variable representation, is formulated. Basing on numerical simulations, the threshold behavior of angular distributions of two-electron photoionization of the negative hydrogen ion and helium atom, and multiple differential cross-sections ...
Directory of Open Access Journals (Sweden)
A. Rejo Jeice
2013-09-01
Full Text Available The combined effect of hydrostatic pressure and temperature on correlation energy in a triplet state of two electron spherical quantum dot with square well potential is computed. The result is presented taking GaAs dot as an example. Our result shows the correlation energies are inegative in the triplet state contrast to the singlet state ii it increases with increase in pressure iiifurther decreases due to the application of temperature iv it approaches zero as dot size approaches infinity and v it contribute 10% decrement in total confined energy to the narrow dots. All the calculations have been carried out with finite models and the results are compared with existing literature.
[Cu13 {S2 CN(n) Bu2 }6 (acetylide)4 ](+) : A Two-Electron Superatom.
Chakrahari, Kiran Kumarvarma; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C W
2016-11-14
The first structurally characterized copper cluster with a Cu13 centered cuboctahedral arrangement, a model of the bulk copper fcc structure, was observed in [Cu13 (S2 CN(n) Bu2 )6 (C≡CR)4 ](PF6 ) (R=C(O)OMe, C6 H4 F) nanoclusters. Four of the eight triangular faces of the cuboctahedron are capped by acetylide groups in μ3 fashion, and each of the six square faces is bridged by a dithiolate ligand in μ2 ,μ2 fashion, which leads to a truncated tetrahedron of twelve sulfur atoms. DFT calculations are fully consistent with the description of these Cu13 clusters as two-electron superatoms, that is, a [Cu13 ](11+) core passivated by ten monoanionic ligands, with an a1 HOMO containing two 1S jellium electrons.
Role of two-electron processes in the excitation-ionization of lithium atoms by fast ion impact
Kirchner, T; Gulyás, L
2015-01-01
We study excitation and ionization in the 1.5 MeV/amu O$^{8+}$-Li collision system, which was the subject of a recent reaction-microscope-type experiment [Fischer \\textit{et al.}, Phys. Rev. Lett. \\textbf{109}, 113202 (2012)]. Starting from an independent-electron model based on determinantal wave functions and using single-electron basis generator method and continuum distorted-wave with eikonal initial-state calculations we show that pure single ionization of a lithium $K$-shell electron is too weak a process to explain the measured single differential cross section. Rather, our analysis suggests that two-electron excitation-ionization processes occur and have to be taken into account when comparing with the data. Good agreement is obtained only if we replace the independent-electron calculation by an independent-event model for one of the excitation-ionization processes and also take a shake-off process into account.
Energy Technology Data Exchange (ETDEWEB)
Giesbertz, Klaas J. H. [Theoretical Chemistry, Faculty of Exact Sciences, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Leeuwen, Robert van [Department of Physics, Nanoscience Center, University of Jyväskylä, P.O. Box 35, 40014 Jyväskylä, Survontie 9, Jyväskylä (Finland)
2014-05-14
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r{sub 12}) depending on the interelectronic distance r{sub 12}. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r{sub 12}) needs to diverge for large r{sub 12} at large internuclear distances while for shorter bond distances it increases as a function of r{sub 12} to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.
The Structure of the Stoichiometric and Reduced $SnO_{2}$ (110) Surface
Manassidis, I; Kantorovich, L V; Gillan, M J
1995-01-01
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the stoichiometric and reduced surfaces, and are very similar to those found in recent DFT-pseudopotential work on TiO2. Removal of neutral oxygen leaves two electrons per oxygen on the surface, which are distributed in channels passing through bridging oxygen sites. The associated electron density can be attributed to reduction of tin from Sn4+ to Sn2+, but only if the charge distribution on Sn2+ is recognized to be highly asymmetric. Reduction of the surface gives rise to a broad distribution of gap states, in qualitative agreement with spectroscopic measurements.
U.S. Environmental Protection Agency — Road density is generally highly correlated with amount of developed land cover. High road densities usually indicate high levels of ecological disturbance. More...
Rehman, Momin A.; Mishra, M. K.
2016-01-01
The ion-acoustic solitons in collisionless plasma consisting of warm adiabatic ions, isothermal positrons, and two temperature distribution of electrons have been studied. Using reductive perturbation method, Korteweg-de Vries (K-dV), the modified K-dV (m-KdV), and Gardner equations are derived for the system. The soliton solution of the Gardner equation is discussed in detail. It is found that for a given set of parameter values, there exists a critical value of β=Tc/Th, (ratio of cold to hot electron temperature) below which only rarefactive KdV solitons exist and above it compressive KdV solitons exist. At the critical value of β, both compressive and rarefactive m-KdV solitons co-exist. We have also investigated the soliton in the parametric regime where the KdV equation is not valid to study soliton solution. In this region, it is found that below the critical concentration the system supports rarefactive Gardner solitons and above it compressive Gardner solitons are found. The effects of temperature ratio of two-electron species, cold electron concentration, positron concentration on the characteristics of solitons are also discussed.
van Meer, R; Gritsenko, O V; Baerends, E J
2014-01-14
Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ωα and oscillator strengths fα for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ωα(R) curves along the bond dissociation coordinate R for the molecules LiH, Li2, and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate.
Energy Technology Data Exchange (ETDEWEB)
Meer, R. van; Gritsenko, O. V. [Faculty of Exact Sciences, Theoretical Chemistry, VU University, Amsterdam (Netherlands); WCU Program, Dep. of Chemistry, Pohang Univ. of Science and Techn., Pohang (Korea, Republic of); Baerends, E. J. [Faculty of Exact Sciences, Theoretical Chemistry, VU University, Amsterdam (Netherlands); WCU Program, Dep. of Chemistry, Pohang Univ. of Science and Techn., Pohang (Korea, Republic of); Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)
2014-01-14
Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω{sub α} and oscillator strengths f{sub α} for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω{sub α}(R) curves along the bond dissociation coordinate R for the molecules LiH, Li{sub 2}, and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate.
Kotosai, Mari; Shimada, Sachiko; Kanda, Mai; Matsuda, Namiko; Sekido, Keiko; Shimizu, Yoshibumi; Tokumura, Akira; Nakamura, Toshiyuki; Murota, Kaeko; Kawai, Yoshichika; Terao, Junji
2013-06-01
The antioxidant property of plasma high-density lipoprotein (HDL) is thought to be involved in potential anti-atherogenic effects but the exact mechanism is not known. We aimed to reveal the contribution of HDL on the elimination of lipid hydroperoxides (LOOH) derived from oxidized low-density lipoprotein (LDL). Oxidized LDL prepared by copper ion-induced oxidation contained nonesterified fatty acid hydroperoxides (FFA-OOH) and lysophosphatidylcholine (lysoPtdCho), in addition to cholesteryl ester hydroperoxides (CE-OOH) and phosphatidylcholine hydroperoxides (PtdCho-OOH). A platelet-activating factor-acetylhydrolase (PAF-AH) inhibitor suppressed formation of FFA-OOH and lysoPtdCho in oxidized LDL. Among LOOH species, FFA-OOH was preferentially reduced by incubating oxidized LDL with HDL. HDL exhibited selective FFA-OOH reducing ability if it was mixed with a liposomal solution containing FFA-OOH, CE-OOH and PtdCho-OOH. Two-electron reduction of the hydroperoxy group to the hydroxy group was confirmed by the formation of 13-hydroxyoctadecadienoic acid from 13-hydroperoxyoctadecadienoic acid in HPLC analyses. This reducing effect was also found in apolipoprotein A-1 (apoA-1). FFA-OOH released from PtdCho-OOH due to PAF-AH activity in oxidized LDL undergo two-electron reduction by the reducing ability of apoA1 in HDL. This preferential reduction of FFA-OOH may participate in the mechanism of the antioxidant property of HDL.
DEFF Research Database (Denmark)
Holmberg, Teresa; Bech, Mickael; Gram, Jeppe;
2016-01-01
Identifying persons with a high risk of osteoporotic fractures remains a challenge. DXA uptake in women with elevated risk of osteoporosis seems to be depending on distance to scanning facilities. This study aimed to investigate the ability of a small portable scanner in identifying women...... with reduced bone mineral density (BMD), and to define triage thresholds for pre-selection. Total hip and lumbar spine BMD was measured by dual-energy X-ray absorptiometry and phalangeal BMD by radiographic absorptiometry in 121 Danish women with intermediate or high 10-year fracture probability (aged 61......-81 years). Correlation between the two methods was estimated using correlation coefficient (r) and Bland-Altman plots. A moderate correlation between phalangeal BMD versus total hip (r = 0.47) and lumbar spine (r = 0.51), and an AUC on 0.80 was found. The mean difference between phalangeal T score...
Forni, Gian Luca; Perrotta, Silverio; Giusti, Andrea; Quarta, Giovanni; Pitrolo, Lorella; Cappellini, Maria Domenica; D'Ascola, Domenico Giuseppe; Borgna Pignatti, Caterina; Rigano, Paolo; Filosa, Aldo; Iolascon, Giovanni; Nobili, Bruno; Baldini, Marina; Rosa, Alessandra; Pinto, Valeria; Palummeri, Ernesto
2012-07-01
Neridronate is a third generation bisphosphonate with established efficacy in metabolic bone disease. In this randomized, open-label study, 118 adults with β-thalassaemia and bone mineral density (BMD) Z scores ≤-2·0 were randomized 1:1-500 mg calcium with 400 international unis (iu) vitamin D daily or 500 mg calcium with 400 iu vitamin D daily plus neridronate 100 mg intravenously every 90 d. Significant increases in BMD at the lumbar spine and total hip were noted in the neridronate group at 6 and 12 months from baseline (P back pain and analgesic use were also evident, starting 3 months from commencing treatment. Treatment was well tolerated by all patients. In this largest randomized trial in thalassaemia-induced osteoporosis to date, neridronate was safe and effective in reducing bone resorption and increasing BMD. The associated reduction in back pain and improved quality of life will encourage adherence to therapy. (Clinicaltrials.gov identifier NCT01140321.).
Rossi, Fabrício Eduardo; Fortaleza, Ana Claudia S; Neves, Lucas M; Diniz, Tiego A; de Castro, Marcela R; Buonani, Camila; Mota, Jorge; Freitas, Ismael F
2017-06-01
The aim of this study was to compare the effects of combined (CT; strength plus aerobic) and functional training (FT) on the body composition and metabolic profile with a similar training load in postmenopausal women. The participants were divided into three groups: CT (n=20), FT (n=17), and control group (CG, n=15). The trunk FM, fat mass (FM), percentage of FM (FM%), and fat-free mass were estimated by dual-energy X-ray absorptiometry. The metabolic profile, glucose, triacylglycerol, total cholesterol, high-density lipoprotein cholesterol and low-density lipoprotein cholesterol (LDL-c) were assessed. There were main effects of time in trunk fat, FM, and FM% (Pvalues for CT group. For LDL-c, there was significant interaction (P=0.002) with greater values for FT group in relation to CG and CT. Furthermore, when performed the post hoc test on the "mean absolute differences" (Δ), it can observed statistically significant difference between FT, CT, and CG (-13.0±16.5 mg/dL vs. 4.8±18.4 mg/dL vs. 9.2±18.8 mg/dL, Ptraining loads are equivalent CT potentiated a reduction in FM and FM%, however, only FT reduced LDL-c in postmenopausal women.
DEFF Research Database (Denmark)
Garnett, E S; Webber, C E; Coates, G
1977-01-01
The density of a defined volume of the human lung can be measured in vivo by a new noninvasive technique. A beam of gamma-rays is directed at the lung and, by measuring the scattered gamma-rays, lung density is calculated. The density in the lower lobe of the right lung in normal man during quiet...... breathing in the sitting position ranged from 0.25 to 0.37 g.cm-3. Subnormal values were found in patients with emphsema. In patients with pulmonary congestion and edema, lung density values ranged from 0.33 to 0.93 g.cm-3. The lung density measurement correlated well with the findings in chest radiographs...... but the lung density values were more sensitive indices. This was particularly evident in serial observations of individual patients....
Gumberidze, A; Stöhlker, Th; Banaś, D; Beckert, K; Beller, P; Beyer, H F; Bosch, F; Cai, X; Hagmann, S; Kozhuharov, C; Liesen, D; Nolden, F; Ma, X; Mokler, P H; Orsić-Muthig, A; Steck, M; Sierpowski, D; Tashenov, S; Warczak, A; Zou, Y
2004-05-21
Radiative recombination transitions into the ground state of cooled bare and hydrogenlike uranium ions were measured at the storage ring ESR. By comparing the corresponding x-ray centroid energies, this technique allows for a direct measurement of the electron-electron contribution to the ionization potential in the heaviest He-like ions. For the two-electron contribution to the ionization potential of He-like uranium we obtain a value of 2248+/-9 eV. This represents the most accurate determination of two-electron effects in the domain of high-Z He-like ions, and the accuracy reaches already the size of the specific two-electron radiative QED corrections.
Banerji, N.; Hayes, S. C.; Knorr, Fritz J.; Melamen, Deborah J.; Mchale, Jeanne L.; Marchioro, Arianna; Moser, Jacques-Edouard
2014-01-01
The plant pigment betanin is investigated as a dye-sensitizer on TiO2 with regard to its potential to undergo two- electron oxidation following one-photon excitation. Electrochemical, spectroelectrochemical and transient absorption measurements provide evidence for two-electron proton-coupled photo-oxidation leading to a quinone methide interme- diate which rearranges to 2-decarboxy-2,3-dehydrobetanin. Time-resolved spectroscopy measurements of betanin on nanocrystalline TiO2 and ZrO2 films w...
Knorr, Fritz J.; Malamen, Deborah J.; Mchale, Jeanne L.; Marchioro, Arianna; Moser, Jacques-Edouard
2014-01-01
The plant pigment betanin is investigated as a dye-sensitizer on TiO2 with regard to its potential to undergo two-electron oxidation following one-photon excitation. Electrochemical, spectroelectrochemical and transient absorption measurements provide evidence for two-electron proton-coupled photo-oxidation leading to a quinone methide intermediate which rearranges to 2-decarboxy-2,3-dehydrobetanin. Time-resolved spectroscopy measurements of betanin on nanocrystalline TiO2 and ZrO2 films were...
The origin of linear scaling Fock matrix calculation with density prescreening
Energy Technology Data Exchange (ETDEWEB)
Mitin, Alexander V., E-mail: mitin@phys.chem.msu.ru [Chemistry Department, Moscow State University, Moscow, 119991 (Russian Federation)
2015-12-31
A theorem was proven, which reads that the number of nonzero two-electron integrals scales linearly with respect to the number of basis functions for large molecular systems. This permits to show that linear scaling property of the Fock matrix calculation with using density prescreening arises due to linear scaling properties of the number of nonzero two-electron integrals and the number of leading matrix elements of density matrix. This property is reinforced by employing the density prescreening technique. The use of the density difference prescreening further improves the linear scaling property of the Fock matrix calculation method. As a result, the linear scaling regime of the Fock matrix calculation can begin from the number of basis functions of 2000–3000 in dependence on the basis function type in molecular calculations. It was also shown that the conventional algorithm of Fock matrix calculation from stored nonzero two-electron integrals with density prescreening possesses linear scaling property.
Institute of Scientific and Technical Information of China (English)
M.N.S.Qureshi; S.Sehar; H.A.Shah; J.B.Cao
2013-01-01
In many physical situations where a laser or electron beam passes through a dense plasma,hot low-density electron populations can be generated,resulting in a particle distribution function consisting of a dense cold population and a small hot population.Presence of such low-density electron distributions can alter the wave damping rate.A kinetic model is employed to study the Landau damping of Langmuir waves when a small hot electron population is present in the dense cold electron population with non-Maxwellian distribution functions.Departure of plasma from Maxwellian distributions significantly alters the damping rates as compared to the Maxwellian plasma.Strong damping is found for highly non-Maxwellian distributions as well as plasmas with a higher density and hot electron population.Existence of weak damping is also established when the distribution contains broadened flat tops at the low energies or tends to be Maxwellian.These results may be applied in both experimental and space physics regimes.
Stevenson, Gareth P; Lee, Chong-Yong; Kennedy, Gareth F; Parkin, Alison; Baker, Ruth E; Gillow, Kathryn; Armstrong, Fraser A; Gavaghan, David J; Bond, Alan M
2012-06-26
A detailed analysis of the cooperative two-electron transfer of surface-confined cytochrome c peroxidase (CcP) in contact with pH 6.0 phosphate buffer solution has been undertaken. This investigation is prompted by the prospect of achieving a richer understanding of this biologically important system via the employment of kinetically sensitive, but background devoid, higher harmonic components available in the large-amplitude Fourier transform ac voltammetric method. Data obtained from the conventional dc cyclic voltammetric method are also provided for comparison. Theoretical considerations based on both ac and dc approaches are presented for cases where reversible or quasi-reversible cooperative two-electron transfer involves variation in the separation of their reversible potentials, including potential inversion (as described previously for solution phase studies), and reversibility of the electrode processes. Comparison is also made with respect to the case of a simultaneous two-electron transfer process that is unlikely to occur in the physiological situation. Theoretical analysis confirms that the ac higher harmonic components provide greater sensitivity to the various mechanistic nuances that can arise in two-electron surface-confined processes. Experimentally, the ac perturbation with amplitude and frequency of 200 mV and 3.88 Hz, respectively, was employed to detect the electron transfer when CcP is confined to the surface of a graphite electrode. Simulations based on cooperative two-electron transfer with the employment of reversible potentials of 0.745 ± 0.010 V, heterogeneous electron transfer rate constants of between 3 and 10 s(-1) and charge transfer coefficients of 0.5 for both processes fitted experimental data for the fifth to eighth ac harmonics. Imperfections in theory-experiment comparison are consistent with kinetic and thermodynamic dispersion and other nonidealities not included in the theory used to model the voltammetry of surface
An improved density matrix functional by physically motivated repulsive corrections.
Gritsenko, Oleg; Pernal, Katarzyna; Baerends, Evert Jan
2005-05-22
An improved density matrix functional [correction to Buijse and Baerends functional (BBC)] is proposed, in which a hierarchy of physically motivated repulsive corrections is employed to the strongly overbinding functional of Buijse and Baerends (BB). The first correction C1 restores the repulsive exchange-correlation (xc) interaction between electrons in weakly occupied natural orbitals (NOs) as it appears in the exact electron pair density rho(2) for the limiting two-electron case. The second correction C2 reduces the xc interaction of the BB functional between electrons in strongly occupied NOs to an exchange-type interaction. The third correction C3 employs a similar reduction for the interaction of the antibonding orbital of a dissociating molecular bond. In addition, C3 applies a selective cancellation of diagonal terms in the Coulomb and xc energies (not for the frontier orbitals). With these corrections, BBC still retains a correct description of strong nondynamical correlation for the dissociating electron pair bond. BBC greatly improves the quality of the BB potential energy curves for the prototype few-electron molecules and in several cases BBC reproduces very well the benchmark ab initio potential curves. The average error of the self-consistent correlation energies obtained with BBC3 for prototype atomic systems and molecular systems at the equilibrium geometry is only ca. 6%.
Giesbertz, Klaas J H; Baerends, Evert Jan
2013-01-01
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [Phys. Rev. Lett. 105, 013002 (2010), J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit ($\\omega\\to0$), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H$_2$ and compare the performance of two different two-electron functionals: the phase-including L\\"owdin-Shull functional and the density matrix form of the L\\"owdin-Shull functional.
Aratani, Yusuke; Suenobu, Tomoyoshi; Ohkubo, Kei; Yamada, Yusuke; Fukuzumi, Shunichi
2017-03-25
The photocatalytic production of hydrogen peroxide from water and dioxygen under visible light irradiation was made possible by using polymeric cyano-bridged heteronuclear metal complexes (M(II)[Ru(II)(CN)4(bpy)]; M(II) = Ni(II), Fe(II) and Mn(II)), where the photocatalytic two-electron reduction of O2 and water oxidation were catalysed by the Ru and M(II) moieties, respectively.
Energy Technology Data Exchange (ETDEWEB)
Olivier, C. P., E-mail: colivier@sansa.org.za; Maharaj, S. K., E-mail: smaharaj@sansa.org.za [South African National Space Agency (SANSA) Space Science, P. O. Box 32, Hermanus 7200 (South Africa); Bharuthram, R., E-mail: rbharuthram@uwc.ac.za [University of the Western Cape, Robert Sobukwe Road, Bellville 7535 (South Africa)
2015-08-15
The polarity of ion-acoustic solitons that arise in a plasma with two (same mass, different temperature) ion species and two (different temperature) electron species is investigated. Two different fluid models are compared. The first model treats all species as adiabatic fluids, while the second model treats the ion species as adiabatic, and the electron species as isothermal. Nonlinear structures are analysed via the reductive perturbation analysis and pseudo-potential analysis. Each model supports both slow and fast ion-acoustic solitons, associated with the two (slow and fast) ion-acoustic speeds. The models support both positive and negative polarity solitons associated with the slow ion-acoustic speed. Moreover, results are in good agreement, and both models support positive and negative polarity double layers. For the fast ion-acoustic speed, the first model supports only positive polarity solitons, while the second model supports solitons of both polarity, coexistence of positive and negative polarity solitons, double layers and supersolitons. A novel feature of our analysis is the evaluation of nonlinear structures at critical number densities where polarity changes occur. This analysis shows that solitons that occur at the acoustic speed are neither a necessary nor a sufficient condition for the phenomenon of coexistence. The relationship between the existence regions of supersolitons and soliton polarity is also discussed.
Li, Rongbao; Bianchet, Mario A.; Talalay, Paul; Amzel, L. Mario
1995-09-01
Quinone reductase [NAD(P)H:(quinone acceptor) oxidoreductase, EC 1.6.99.2], also called DT diaphorase, is a homodimeric FAD-containing enzyme that catalyzes obligatory NAD(P)H-dependent two-electron reductions of quinones and protects cells against the toxic and neoplastic effects of free radicals and reactive oxygen species arising from one-electron reductions. These two-electron reductions participate in the reductive bioactivation of cancer chemotherapeutic agents such as mitomycin C in tumor cells. Thus, surprisingly, the same enzymatic reaction that protects normal cells activates cytotoxic drugs used in cancer chemotherapy. The 2.1-Å crystal structure of rat liver quinone reductase reveals that the folding of a portion of each monomer is similar to that of flavodoxin, a bacterial FMN-containing protein. Two additional portions of the polypeptide chains are involved in dimerization and in formation of the two identical catalytic sites to which both monomers contribute. The crystallographic structures of two FAD-containing enzyme complexes (one containing NADP^+, the other containing duroquinone) suggest that direct hydride transfers from NAD(P)H to FAD and from FADH_2 to the quinone [which occupies the site vacated by NAD(P)H] provide a simple rationale for the obligatory two-electron reductions involving a ping-pong mechanism.
Directory of Open Access Journals (Sweden)
Bomi Framroze
2014-10-01
Full Text Available Background: Circulating serum levels of oxidized low-density lipoprotein, β2-glycoprotein I complex (oxLDL-GP, have been previously correlated with adverse cardiovascular events and have been shown to be reduced by consumption of enzymatically liberated extra virgin salmon oil (EVSO. This mouse study measured the changes in the oxLDL-GP lowering effect when consuming EVSO with varying levels of EPA+DHA (eicosapentenoic acid and docosahexenoic acid as well as when consuming EVSO that was subjected to various processing treatments commonly carried out during fish oil production. Methods: Sprague Dawley mice were fed a diet containing eight different EVSO’s incorporated into a normal diet at the Human Equivalent Dose (HED of 1000 mg for 8 weeks. Serum was collected at the start and at the end of the trial and the oxLDL-GP concentrations were measured using an ELISA assay. Statistical analysis of the results was carried out using a 1-tail, paired Student t-Test. Results: In order to lower circulatory oxLDL-GP levels, the mice had to consume a minimum of 80 mg per day HED of EPA+DHA. Heat treatment of the EVSO did not affect this bioactivity but hydrolysis with acid or base and re-esterification to the triglyceride form or significant oxidation (rancidity rendered the oil inactive on this important cardio-vascular disease (CVD biomarker. Conclusions: This result shows that harsh processing conditions on fish oils can lead to the destruction of biological efficacy in spite of increasing the concentration of typical fish oil bioactive constituents such as EPA+DHA. It also lends support to the developing nutrition theory that eating highly-refined, processed or concentrated-ingredient supplements derived from functional foods may not be able to reproduce their full nutritive and health-benefiting effects
Karlson, Björn W; Palmer, Michael K; Nicholls, Stephen J; Lundman, Pia; Barter, Philip J
2015-08-01
The 2013 American College of Cardiology and American Heart Association (ACC/AHA) guidelines identify four patient groups who benefit from moderate- or high-intensity statin treatment; those with: 1) atherosclerotic cardiovascular disease (ASCVD); 2) low-density lipoprotein cholesterol (LDL-C) ≥190 mg/dl; 3) diabetes; or 4) a 10-year ASCVD risk ≥7.5%. High-intensity statins, anticipated to reduce LDL-C by ≥50%, were identified as rosuvastatin 20-40 mg and atorvastatin 40-80 mg. Individual patient data (32,258) from the VOYAGER database of 37 studies were used to calculate least-squares mean (LSM) percentage change in LDL-C during 8496 patient exposures to rosuvastatin 20-40 mg, and atorvastatin 40-80 mg in the four patient benefit groups. LSM percentage reductions in LDL-C with rosuvastatin 20 and 40 mg were greater than with atorvastatin 40 mg, overall and in each statin benefit group, and with rosuvastatin 40 mg were greater than with atorvastatin 80 mg overall and in three of the four benefit groups (all p < 0.05). For example, in the ASCVD group, 40%, 59%, 57% and 71% of patients treated with atorvastatin 40 mg, atorvastatin 80 mg, rosuvastatin 20 mg and rosuvastatin 40 mg, respectively, had a ≥50% reduction in LDL-C. The choice and dose of statin have an impact both on the percentage LDL-C reduction and achievement of ≥50% reduction in LDL-C, overall and within each of the four statin benefit groups outlined by the 2013 ACC/AHA guidelines. This may be of importance for clinicians in their choice of treatment for individual patients. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.
Kiernicki, John J; Fanwick, Phillip E; Bart, Suzanne C
2014-08-01
Exposure of the uranium(IV) complex, Cp(P)U((Mes)PDI(Me)) (1) ((Mes)PDI(Me) = 2,6-((Mes)N=CMe)2–C5H3N; Mes = 2,4,6-trimethylphenyl; Cp(P) = 1-(7,7-dimethylbenzyl)cyclopentadienyl), which contains a [(Mes)PDI(Me)](3−) chelate, to I2, Cl2, PhSeCl, and PhEEPh (E = S, Se, Te) results in oxidative addition to form the uranium(IV) family, Cp(P)U(XX′)((Mes)PDI(Me)) (X = X′ = I, Cl, EPh; X = SePh, X′ = Cl). Spectroscopic and structural studies support products with [(Mes)PDI(Me)](1−), indicating the reducing equivalents derive from this redox-active chelate.
2011-03-01
The study aims to report the baseline characteristics of the fully randomized AIM-HIGH study population. Residual risk persists despite aggressive low-density lipoprotein cholesterol (LDL-C) reduction in patients with atherosclerotic cardiovascular (CV) disease, many of whom have atherogenic dyslipidemia (low levels of high-density lipoprotein cholesterol (HDL-C), elevated triglycerides, and small dense LDL particles). All study participants had established CV disease and atherogenic dyslipidemia. Participants received simvastatin (or simvastatin plus ezetimibe) at a dose sufficient to maintain LDL-C at 40 - 80 mg/dL (1.03-2.07 mmol/L) and were randomized to receive extended-release niacin or matching placebo. The primary end point is time to the first occurrence of coronary heart disease death, nonfatal myocardial infarction, ischemic stroke, hospitalization for acute coronary syndrome or symptom-driven coronary or cerebral revascularization with average follow-up of 4.1 years. Between 2006 and 2010, 8,162 individuals signed consent to be screened, 4,275 began study drug run-in, and 3,414 were randomized to treatment. Mean age at entry was 64 ± 9 years, 85% were men, and 92% were white. As expected, risk factors were prevalent with 34% having diabetes; 71%, hypertension; and 81%, metabolic syndrome. Most participants had coronary artery disease (92%), whereas 11% had peripheral arterial disease; and 12%, cerebrovascular disease. Previous coronary revascularization occurred in 82%, and 54% reported a prior myocardial infarction. Among participants on a statin at entry (94%), mean baseline LDL-C was 71 mg/dL (1.84 mmol/L); mean HDL-C, 34.9 mg/dL (0.90 mmol/L); and median triglycerides, 161 mg/dL (1.82 mmol/L). AIM-HIGH enrolled a high-risk group of patients with established atherosclerotic CV disease and atherogenic dyslipidemia. This study should determine whether there is incremental clinical benefit of niacin in reducing cardiovascular events in patients who
Dyall, Kenneth G.
1992-01-01
The effect of omission of two-electron integrals involving basis functions for the small component of the wavefunction on the eigenvalue spectrum in the Dirac-Hartree-Fock problem is studied. From an analysis of the Fock matrix it is shown that omission of these integrals moves the negative-energy states down, not up. Their complete omission does not give rise to intruder states. The appearance of intruder states occurs when only some of the core integrals are omitted, due to the nature of particular contraction schemes used for the core basis functions. Use of radially localized functions rather than atomic functions alleviates the intruder state problem.
Phase-Space Explorations in Time-Dependent Density Functional Theory
Rajam, Arun K.; Hessler, Paul; Gaun, Christian; Maitra, Neepa T.
2009-01-01
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We propose an extension of TDDFT to phase-space densities, discuss some formal aspects of such a "phase-space density functional theory" and explain why it could ameliorate the problems in both cases. For each problem, a two-electron model system is exactly nume...
Multicomponent density functional theory embedding formulation.
Culpitt, Tanner; Brorsen, Kurt R; Pak, Michael V; Hammes-Schiffer, Sharon
2016-07-28
Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF(-) molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.
Multicomponent density functional theory embedding formulation
Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon
2016-07-01
Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF- molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.
... Information › Bone Density Exam/Testing › Low Bone Density Low Bone Density Low bone density is when your ... compared to people with normal bone density. Detecting Low Bone Density A bone density test will determine ...
Chu, John C K; Dalton, Derek M; Rovis, Tomislav
2015-04-08
We report a catalytic asymmetric synthesis of piperidines through [4 + 2] cycloaddition of 1-azadienes and nitro-alkenes. The reaction uses earth abundant Zn as catalyst and is highly diastereo- and regioselective. A novel BOPA ligand (F-BOPA) confers high reactivity and enantioselectivity in the process. The presence of ortho substitution on the arenes adjacent to the bis(oxazolines) was found to be particularly impactful, due to limiting the undesired coordination of 1-azadiene to the Lewis acid and thus allowing the reaction to be carried out at lower temperature. A series of secondary kinetic isotope effect studies using a range of ligands implicates a stepwise mechanism for the transformation, involving an initial Michael-type addition of the imine to the nitro-alkene followed by a cyclization event. The stepwise mechanism obviates the electronic requirement inherent to a concerted mechanism, explaining the successful cycloaddition between two electron-deficient partners.
Exact and LDA entanglement of tailored densities in an interacting one-dimensional electron system
Energy Technology Data Exchange (ETDEWEB)
Coe, J P; D' Amico, I, E-mail: jpc503@york.ac.u, E-mail: ida500@york.ac.u [Department of Physics, University of York, York YO10 5DD (United Kingdom)
2010-01-01
We calculate the 'exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the same system and calculate densities and energies, which are compared with the 'exact' ones. The 'interacting-LDA system'[4] corresponding to the LDA density is then found and its potential compared with the original one. Finally we calculate and compare the spatial entanglement of the electronic systems corresponding to the interacting-LDA and original interacting system.
Zhong, Zai-Zhe
2004-01-01
The partial separability of multipartite qubit density matrixes is strictly defined. We give a reduction way from N-partite qubit density matrixes to bipartite qubit density matrixes, and prove a necessary condition that a N-partite qubit density matrix to be partially separable is its reduced density matrix to satisfy PPT condition.
Zhong, Zai-Zhe
2004-01-01
The partial separability of multipartite qubit density matrixes is strictly defined. We give a reduction way from N-partite qubit density matrixes to bipartite qubit density matrixes, and prove a necessary condition that a N-partite qubit density matrix to be partially separable is its reduced density matrix to satisfy PPT condition.
Energy Technology Data Exchange (ETDEWEB)
Dodelson, Scott; /Fermilab /Chicago U., Astron. Astrophys. Ctr. /Northwestern U.; Shapiro, Charles; /Chicago U. /KICP, Chicago; White, Martin J.; /UC, Berkeley, Astron.
2005-08-01
Measurements of ellipticities of background galaxies are sensitive to the reduced shear, the cosmic shear divided by (1-{kappa}) where {kappa} is the projected density field. They compute the difference between shear and reduced shear both analytically and with simulations. The difference becomes more important an smaller scales, and will impact cosmological parameter estimation from upcoming experiments. A simple recipe is presented to carry out the required correction.
Energy Technology Data Exchange (ETDEWEB)
Dodelson, Scott; /Fermilab /Chicago U., Astron. Astrophys. Ctr. /Northwestern U.; Shapiro, Charles; /Chicago U. /KICP, Chicago; White, Martin J.; /UC, Berkeley, Astron.
2005-08-01
Measurements of ellipticities of background galaxies are sensitive to the reduced shear, the cosmic shear divided by (1-{kappa}) where {kappa} is the projected density field. They compute the difference between shear and reduced shear both analytically and with simulations. The difference becomes more important an smaller scales, and will impact cosmological parameter estimation from upcoming experiments. A simple recipe is presented to carry out the required correction.
Primordial density and BAO reconstruction
Zhu, Hong-Ming; Chen, Xuelei
2016-01-01
We present a new method to reconstruct the primordial (linear) density field using the estimated nonlinear displacement field. The divergence of the displacement field gives the reconstructed density field. We solve the nonlinear displacement field in the 1D cosmology and show the reconstruction results. The new reconstruction algorithm recovers a lot of linear modes and reduces the nonlinear damping scale significantly. The successful 1D reconstruction results imply the new algorithm should also be a promising technique in the 3D case.
Energy Technology Data Exchange (ETDEWEB)
Boudam, M K [Groupe de Physique des Plasmas, Universite de Montreal, CP 6128, Succursale Centre-Ville, Montreal H3C 3J7, Quebec (Canada); Saoudi, B [Groupe de Physique des Plasmas, Universite de Montreal, CP 6128, Succursale Centre-Ville, Montreal H3C 3J7, Quebec (Canada); Moisan, M [Groupe de Physique des Plasmas, Universite de Montreal, CP 6128, Succursale Centre-Ville, Montreal H3C 3J7, Quebec (Canada); Ricard, A [Centre de Physique Atomique de Toulouse (CPAT), 118, route de Narbonne, Universite Paul Sabatier, 31062-Toulouse (France)
2007-03-21
The flowing afterglow of an N{sub 2}-O{sub 2} discharge in the 0.6-10 Torr range is examined in the perspective of achieving sterilization of medical devices (MDs) under conditions ensuring maximum UV intensity with minimum damage to polymer-based MDs. The early afterglow is shown to be responsible for creating strong erosion damage, requiring that the sterilizer be operated in a dominant late-afterglow mode. These two types of afterglow can be characterized by optical emission spectroscopy: the early afterglow is distinguished by an intense emission from the N{sub 2}{sup +} 1st negative system (band head at 391.4 nm) while the late afterglow yields an overpopulation of the v' = 11 ro-vibrational level of the N{sub 2}(B) state, indicating a reduced contribution from the early afterglow N{sub 2} metastable species. We have studied the influence of operating conditions (pressure, O{sub 2} content in the N{sub 2}-O{sub 2} mixture, distance of the discharge from the entrance to the afterglow (sterilizer) chamber) in order to achieve a dominant late afterglow that also ensures maximum and almost uniform UV intensity in the sterilization chamber. As far as operating conditions are concerned, moving the plasma source sufficiently far from the chamber entrance is shown to be a practical means for significantly reducing the density of the characteristic species of the early afterglow. Using the NO titration method, we obtain the (absolute) densities of N and O atoms in the afterglow at the NO injection inlet, a few cm before the chamber entrance: the N atom density goes through a maximum at approximately 0.3-0.5% O{sub 2} and then decreases, while the O atom density increases regularly with the O{sub 2} percentage. The spatial variation of the N atom (relative) density in the chamber is obtained by recording the emission intensity from the 1st positive system at 580 nm: in the 2-5 Torr range, this density is quite uniform everywhere in the chamber. The (relative
Contingent kernel density estimation.
Directory of Open Access Journals (Sweden)
Scott Fortmann-Roe
Full Text Available Kernel density estimation is a widely used method for estimating a distribution based on a sample of points drawn from that distribution. Generally, in practice some form of error contaminates the sample of observed points. Such error can be the result of imprecise measurements or observation bias. Often this error is negligible and may be disregarded in analysis. In cases where the error is non-negligible, estimation methods should be adjusted to reduce resulting bias. Several modifications of kernel density estimation have been developed to address specific forms of errors. One form of error that has not yet been addressed is the case where observations are nominally placed at the centers of areas from which the points are assumed to have been drawn, where these areas are of varying sizes. In this scenario, the bias arises because the size of the error can vary among points and some subset of points can be known to have smaller error than another subset or the form of the error may change among points. This paper proposes a "contingent kernel density estimation" technique to address this form of error. This new technique adjusts the standard kernel on a point-by-point basis in an adaptive response to changing structure and magnitude of error. In this paper, equations for our contingent kernel technique are derived, the technique is validated using numerical simulations, and an example using the geographic locations of social networking users is worked to demonstrate the utility of the method.
Density functionals and dimensional renormalization for an exactly solvable model
Kais, S.; Herschbach, D. R.; Handy, N. C.; Murray, C. W.; Laming, G. J.
1993-07-01
We treat an analytically solvable version of the ``Hooke's Law'' model for a two-electron atom, in which the electron-electron repulsion is Coulombic but the electron-nucleus attraction is replaced by a harmonic oscillator potential. Exact expressions are obtained for the ground-state wave function and electron density, the Hartree-Fock solution, the correlation energy, the Kohn-Sham orbital, and, by inversion, the exchange and correlation functionals. These functionals pertain to the ``intermediate'' density regime (rs≥1.4) for an electron gas. As a test of customary approximations employed in density functional theory, we compare our exact density, exchange, and correlation potentials and energies with results from two approximations. These use Becke's exchange functional and either the Lee-Yang-Parr or the Perdew correlation functional. Both approximations yield rather good results for the density and the exchange and correlation energies, but both deviate markedly from the exact exchange and correlation potentials. We also compare properties of the Hooke's Law model with those of two-electron atoms, including the large dimension limit. A renormalization procedure applied to this very simple limit yields correlation energies as good as those obtained from the approximate functionals, for both the model and actual atoms.
Shimada, Tetsuya; Kumagai, Akihiro; Funyu, Shigeaki; Takagi, Shinsuke; Masui, Dai; Nabetani, Yu; Tachibana, Hiroshi; Tryk, Donald A; Inoue, Haruo
2012-01-01
The reaction mechanism of the highly efficient (phi = 0.60), selective photochemical epoxidation of alkenes sensitized by CO-coordinated tetra(2,4,6-trimethyl)phenylporphyrinatoruthenium(II) (Ru(II)TMP(CO)), with water acting both as an electron and oxygen atom donor, was investigated. The steady-state light irradiation of the reaction mixture indicated the formation of the Ru(II)TMP (CO) cation radical under neutral conditions, which was effectively trapped by an hydroxide ion to regenerate the starting sensitizer. By means of a laser flash photolysis experiment, the formation of the cation radical as the primary process from the triplet excited state of Ru(II)TMP(CO) was clearly observed. Four kinds of transients were detected in completely different ranges of the delay time: the excited triplet state of Ru(II)TMP(CO) [delay time region reaction mechanism was revealed that involves RuTMP(CO) cation radical formation from the triplet excited state of the sensitizer, followed by attack of an hydroxide ion to form an hydroxyl-coordinated Ru-porphyrin (Intermediate [I]) and subsequent reaction with cyclohexene to form Intermediate [II]. The kinetics for each step of the successive processes was carefully analyzed and their rate constants were determined. The two-electron oxidation of water by one-photon irradiation, as revealed in the photochemical epoxidation, is proposed to be one of the more promising candidates to get through the bottleneck of water oxidation in artificial photosynthesis.
Trifonov, Alexander A; Borovkov, Ivan A; Fedorova, Elena A; Fukin, Georgii K; Larionova, Joulia; Druzhkov, Nikolai O; Cherkasov, Vladimir K
2007-01-01
Ytterbocene [Yb(C(5)MeH(4))(2)(thf)(2)] reacts with diazabutadiene 2,6-iPr(2)C(6)H(3)-N=CH-CH=N-C(6)H(3)iPr(2)-2,6 (DAD) as a one-electron reductant to afford a bis(cyclopentadienyl) Yb(III) derivative containing a DAD radical anion [Yb(C(5)MeH(4))(2)(dad(-.))]. However, ytterbocenes [YbCp*(2)(thf)(2)] (Cp*=C(5)Me(5), C(5)Me(4)H) coordinated by sterically demanding cyclopentadienyl ligands act as two-electron reductants in their reactions with DAD. These reactions occur by abstraction of one Cp* ring and result in the formation of novel Yb(III) mixed-ligand bent-sandwich complexes, [YbCp*(dad)(thf)], in which the dianion of DAD has an uncommon terminal eta(4)-coordination to the ytterbium atom. The variable-temperature magnetic measurements of complex [Yb(C(5)Me(5))(dad)(thf)] suggest the existence of redox tautomerism for this compound.
Energy Technology Data Exchange (ETDEWEB)
Reuschl, Regina
2008-07-01
Experiments on the 1s Lamb-shift in heavy H-like ions and on the intra-shell transitions in heavy He-like systems have been performed. These investigations are of particular interest to verify the validity of quantum electrodynamics (QED) in extremely strong Coulomb fields. In addition, in heavy systems not only QED but also relativistic effects start to play a key role. The experiments have been performed at the gas-jet target of the experimental storage ring (ESR) at GSI. In an experiment with He-like uranium we were able to directly measure the intra-shell transition 2{sup 3}P{sub 2}{yields}2{sup 3}S{sub 1}, in a high-Z system for the very first time. This has been achieved by combining the results from a high-resolution Bragg crystal-spectrometer and a standard planar Germanium detector. A fit of the experimental spectrum with data obtained from a simulation shows, the theoretical predictions describe the transition dynamics very well in this two-electron system. Another experiment has been performed on H-like lead to investigate the 1s Lamb-shift in heavy H-like systems. Here, a high-resolution Laue crystal-spectrometer has been commissioned together with novel high-resolution two dimensional micro-strip Ge-detectors. The combination of both instruments is a very promising tool for future high-precision X-ray experiments. (orig.)
Cholanian, M; Krajewski-Hall, S J; McMullen, N T; Rance, N E
2015-04-01
Neurones in the arcuate nucleus that express neurokinin B (NKB), kisspeptin and dynorphin (KNDy) play an important role in the reproductive axis. Oestradiol modulates the gene expression and somatic size of these neurones, although there is limited information available about whether their dendritic structure, a correlate of cellular plasticity, is altered by oestrogens. In the present study, we investigated the morphology of KNDy neurones by filling fluorescent neurones in the arcuate nucleus of Tac2-enhanced green fluorescent protein (EGFP) transgenic mice with biocytin. Filled neurones from ovariectomised (OVX) or OVX plus 17β-oestradiol (E2)-treated mice were visualised with anti-biotin immunohistochemistry and reconstructed in three dimensions with computer-assisted microscopy. KNDy neurones exhibited two primary dendrites, each with a few branches confined to the arcuate nucleus. Quantitative analysis revealed that E2 treatment of OVX mice decreased the cell size and dendritic spine density of KNDy neurones. The axons of KNDy neurones originated from the cell body or proximal dendrite and gave rise to local branches that appeared to terminate within the arcuate nucleus. Numerous terminal boutons were also visualised within the ependymal layer of the third ventricle adjacent to the arcuate nucleus. Axonal branches also projected to the adjacent median eminence and exited the arcuate nucleus. Confocal microscopy revealed close apposition of EGFP and gonadotrophin-releasing hormone-immunoreactive fibres within the median eminence and confirmed the presence of KNDy axon terminals in the ependymal layer of the third ventricle. The axonal branching pattern of KNDy neurones suggests that a single KNDy neurone could influence multiple arcuate neurones, tanycytes in the wall of the third ventricle, axon terminals in the median eminence and numerous areas outside of the arcuate nucleus. In parallel with its inhibitory effects on electrical excitability, E2 treatment
Chen, Zhenhua; Chen, Xun; Ying, Fuming; Gu, Junjing; Zhang, Huaiyu; Wu, Wei
2014-10-07
Using the formulas and techniques developed in Papers I and II of this series, the recently developed second-order perturbation theory based on a valence bond self-consistent field reference function (VBPT2) has been extended by using the internally contracted correction wave function. This ansatz strongly reduces the size of the interaction space compared to the uncontracted wave function and thus improves the capability of the VBPT2 method dramatically. Test calculations show that internally contracted VBPT2 using only a small number of reference valence bond functions, can give results as accuracy as the VBPT2 method and other more sophisticated methods such as full configuration interaction and multireference configuration interaction.
Directory of Open Access Journals (Sweden)
Sarkis Karin S
2012-03-01
Full Text Available Abstract Background Several parameters are associated with high bone mineral density (BMD, such as overweight, black background, intense physical activity (PA, greater calcium intake and some medications. The objectives are to evaluate the prevalence and the main aspects associated with high BMD in healthy women. Methods After reviewing the database of approximately 21,500 BMD scans performed in the metropolitan area of São Paulo, Brazil, from June 2005 to October 2010, high BMD (over 1400 g/cm2 at lumbar spine and/or above 1200 g/cm2 at femoral neck was found in 421 exams. Exclusion criteria were age below 30 or above 60 years, black ethnicity, pregnant or obese women, disease and/or medications known to interfere with bone metabolism. A total of 40 women with high BMD were included and matched with 40 healthy women with normal BMD, paired to weight, age, skin color and menopausal status. Medical history, food intake and PA were assessed through validated questionnaires. Body composition was evaluated through a GE-Lunar DPX MD + bone densitometer. Radiography of the thoracic and lumbar spine was carried out to exclude degenerative alterations or fractures. Biochemical parameters included both lipid and hormonal profiles, along with mineral and bone metabolism. Statistical analysis included parametric and nonparametric tests and linear regression models. P Results The mean age was 50.9 (8.3 years. There was no significant difference between groups in relation to PA, smoking, intake of calcium and vitamin D, as well as laboratory tests, except serum C-telopeptide of type I collagen (s-CTX, which was lower in the high BMD group (p = 0.04. In the final model of multivariate regression, a lower fat intake and body fatness as well a better profile of LDL-cholesterol predicted almost 35% of high BMD in women. (adjusted R2 = 0.347; p Conclusion Our results demonstrate the potential deleterious effect of lipid metabolism-related components, including
Florens, Serge; Freyn, Axel; Roch, Nicolas; Wernsdorfer, Wolfgang; Balestro, Franck; Roura-Bas, Pablo; Aligia, A A
2011-06-22
We review here some universal aspects of the physics of two-electron molecular transistors in the absence of strong spin-orbit effects. Several recent quantum dot experiments have shown that an electrostatic backgate could be used to control the energy dispersion of magnetic levels. We discuss how the generally asymmetric coupling of the metallic contacts to two different molecular orbitals can indeed lead to a gate-tunable Hund's rule in the presence of singlet and triplet states in the quantum dot. For gate voltages such that the singlet constitutes the (non-magnetic) ground state, one generally observes a suppression of low voltage transport, which can yet be restored in the form of enhanced cotunneling features at finite bias. More interestingly, when the gate voltage is controlled to obtain the triplet configuration, spin S = 1 Kondo anomalies appear at zero bias, with non-Fermi liquid features related to the underscreening of a spin larger than 1/2. Finally, the small bare singlet-triplet splitting in our device allows fine-tuning with the gate between these two magnetic configurations, leading to an unscreening quantum phase transition. This transition occurs between the non-magnetic singlet phase, where a two-stage Kondo effect occurs, and the triplet phase, where the partially compensated (underscreened) moment is akin to a magnetically 'ordered' state. These observations are put theoretically into a consistent global picture by using new numerical renormalization group simulations, tailored to capture sharp finite-voltage cotunneling features within the Coulomb diamonds, together with complementary out-of-equilibrium diagrammatic calculations on the two-orbital Anderson model. This work should shed further light on the complicated puzzle still raised by multi-orbital extensions of the classic Kondo problem.
Institute of Scientific and Technical Information of China (English)
刘延波; 项阳; 秦利军; 赵德刚
2014-01-01
In this study, a ZmSDD1 gene derived from Zea mays was cloned by homology-based cloning meth-od. The plant expression vector, named by pGM626-Ubi-ZmSDD1-ABt, contained Z. mays Ubiquitin promot-er-driven ZmSDD1 was constructed for studying the function of the gene. The transformation method mediated by Agrobacterium was executed to genetically transform the tobacco leaf disks. In addition to, the results from the repeated drought experiments indicated that the survival rate was about 80%higher in transgenic tobacco plants than wild-type plants. By the enzyme activity of SOD and POD and the content of PRO and MDA deter-mined after drought, we concluded that the transgenic plants could bear the drought stress by increasing SOD and POD enzyme activity and PRO content. The stomatal conductance, intercellular CO2 concentration and transpiration rate were decreased in transgenic and wild-type plants, but net photosynthetic rate was signiifcant-ly higher in transgenic plants than wild-type ones. Results from microscopic observation found that the stomatal number in transgenic tobacco plants decreased 50%compared with the wild-type ones. Meanwhile, the relative expression of the genes in stoma development-related were analyzed and the results showed that the relative ex-pression of two genes, MAPK3 and ZmSDD1 which was negative correlation with stomatal development, were up-regulated obviously, while the FAMA gene of positive correlation with the development reported was signiif-cantly down-regulated simultaneously. To sum up, the ZmSDD1 transgenic tobacco plants could resist drought stress by decreasing the stomatal density of leaf surface and transpiration.%为了培育抗旱的烟草新品种并研究玉米SDD1基因(ZmSDD1)的功能,从玉米中同源克隆到ZmSDD1,构建了含有玉米Ubiquitin启动子驱动的ZmSDD1基因的植物表达载体pGM626-Ubi-ZmSDD1-ABt,并利用叶盘转化法遗传转化烟草,筛选获得转基因植株。经反复
Laboratory Density Functionals
Giraud, B. G.
2007-01-01
We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals.
Laboratory Density Functionals
Giraud, B G
2007-01-01
We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals.
Energy Technology Data Exchange (ETDEWEB)
Lappin, A.G.; Osvath, P.; Baral, S.
1987-09-23
The kinetics and mechanism of the two-electron oxidation of the sexidentate bis(oxime-imine) complex of nickel(II), (Ni/sup II/L) (I), by bromine have been investigated in bromide ion media over the pH range 3.1-7.6 at 25/sup 0/C and 1.0 M ionic strength. In the presence of an excess of bromine or nickel(II), oxidation is monophasic, and the initial product is (Ni/sup IV/L)/sup 2 +/, a formal nickel(IV) species that undergoes subsequent reactions to give an unknown oxidation product with excess bromine at pH > 6 or to give (Ni/sup III/L)/sup +/ by comproportionation with excess nickel(II) at pH > 5. The sole kinetically important oxidant is Br/sub 2/, and second-order rate constants for reaction of (Ni/sup II/L) and its protonated form (Ni/sup II/LH)/sup +/ are 2.1 x 10/sup 7/ and 7.1 x 10/sup 5/ M/sup -1/ s/sup -1/, respectively. These rate constants are in line with a rate-determining single-electron-transfer reaction, and the proposed mechanism involves formation of a transient ion pair (Ni/sup III/L/sup +/,Br/sub 2//sup -/ in which the rate of subsequent electron transfer is comparable with the rate of ion-pair dissociation. In addition, the pulse-radiolysis technique has been used to investigate the reactions of nickel(II) with Br/sub 2//sup -/ to give (Ni/sup III/L)/sup +/, and rate constants for (Ni/sup II/L) and (Ni/sup II/LH)/sup +/ are 8.5 x 10/sup 8/ and 2.7 x 10/sup 8/ M/sup -1/ S/sup -1/, respectively, at 21/sup 0/C. 34 references, 3 figures, 3 tables.
Density matrix quantum Monte Carlo
Blunt, N S; Spencer, J S; Foulkes, W M C
2013-01-01
This paper describes a quantum Monte Carlo method capable of sampling the full density matrix of a many-particle system, thus granting access to arbitrary reduced density matrices and allowing expectation values of complicated non-local operators to be evaluated easily. The direct sampling of the density matrix also raises the possibility of calculating previously inaccessible entanglement measures. The algorithm closely resembles the recently introduced full configuration interaction quantum Monte Carlo method, but works all the way from infinite to zero temperature. We explain the theory underlying the method, describe the algorithm, and introduce an importance-sampling procedure to improve the stochastic efficiency. To demonstrate the potential of our approach, the energy and staggered magnetization of the isotropic antiferromagnetic Heisenberg model on small lattices and the concurrence of one-dimensional spin rings are compared to exact or well-established results. Finally, the nature of the sign problem...
Isogeometric shape optimization of magnetic density separators
Dang Manh, N.; Evgrafov, A.; Gravesen, J.; Lahaye, D.
2013-01-01
Purpose: The waste recycling industry increasingly relies on magnetic density separators. These devices generate an upward magnetic force in ferro-fluids allowing to separate the immersed particles according to their mass density. Recently a new separator design that significantly reduces the requir
U.S. Environmental Protection Agency — Road density is generally highly correlated with amount of developed land cover. High road densities usually indicate high levels of ecological disturbance. More...
Lower Bounds on Paraclique Density.
Hagan, Ronald D; Langston, Michael A; Wang, Kai
2016-05-11
The scientific literature teems with clique-centric clustering strategies. In this paper we analyze one such method, the paraclique algorithm. Paraclique has found practical utility in a variety of application domains, and has been successfully employed to reduce the effects of noise. Nevertheless, its formal analysis and worst-case guarantees have remained elusive. We address this issue by deriving a series of lower bounds on paraclique densities.
Design and Environment, 1972
1972-01-01
Three-part report pinpointing problems and uncovering solutions for the dual concepts of density (ratio of people to space) and crowding (psychological response to density). Section one, A Primer on Crowding,'' reviews new psychological and social findings; section two, Density in the Suburbs,'' shows conflict between status quo and increased…
Kakuda, Saya; Peterson, Ryan L; Ohkubo, Kei; Karlin, Kenneth D; Fukuzumi, Shunichi
2013-05-01
A copper complex, [(PV-tmpa)Cu(II)](ClO4)2 (1) [PV-tmpa = bis(pyrid-2-ylmethyl){[6-(pivalamido)pyrid-2-yl]methyl}amine], acts as a more efficient catalyst for the four-electron reduction of O2 by decamethylferrocene (Fc*) in the presence of trifluoroacetic acid (CF3COOH) in acetone as compared with the corresponding copper complex without a pivalamido group, [(tmpa)Cu(II)](ClO4)2 (2) (tmpa = tris(2-pyridylmethyl)amine). The rate constant (k(obs)) of formation of decamethylferrocenium ion (Fc*(+)) in the catalytic four-electron reduction of O2 by Fc* in the presence of a large excess CF3COOH and O2 obeyed first-order kinetics. The k(obs) value was proportional to the concentration of catalyst 1 or 2, whereas the k(obs) value remained constant irrespective of the concentration of CF3COOH or O2. This indicates that electron transfer from Fc* to 1 or 2 is the rate-determining step in the catalytic cycle of the four-electron reduction of O2 by Fc* in the presence of CF3COOH. The second-order catalytic rate constant (k(cat)) for 1 is 4 times larger than the corresponding value determined for 2. With the pivalamido group in 1 compared to 2, the Cu(II)/Cu(I) potentials are -0.23 and -0.05 V vs SCE, respectively. However, during catalytic turnover, the CF3COO(-) anion present readily binds to 2 shifting the resulting complex's redox potential to -0.35 V. The pivalamido group in 1 is found to inhibit anion binding. The overall effect is to make 1 easier to reduce (relative to 2) during catalysis, accounting for the relative k(cat) values observed. 1 is also an excellent catalyst for the two-electron two-proton reduction of H2O2 to water and is also more efficient than is 2. For both complexes, reaction rates are greater than for the overall four-electron O2-reduction to water, an important asset in the design of catalysts for the latter.
Energy Technology Data Exchange (ETDEWEB)
Giesbertz, K. J. H., E-mail: k.j.h.giesbertz@vu.nl [Section Theoretical Chemistry, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Gritsenko, O. V. [Section Theoretical Chemistry, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Pohang University of Science and Technology, Department of Chemistry, San 31, Hyojadong, Namgu, Pohang 790-784 (Korea, Republic of); Baerends, E. J. [Section Theoretical Chemistry, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Pohang University of Science and Technology, Department of Chemistry, San 31, Hyojadong, Namgu, Pohang 790-784 (Korea, Republic of); Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)
2014-05-14
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H{sub 2} and compare the performance of two different two-electron functionals: the phase-including Löwdin–Shull functional and the density matrix form of the Löwdin–Shull functional.
Giesbertz, K. J. H.; Gritsenko, O. V.; Baerends, E. J.
2014-05-01
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H2 and compare the performance of two different two-electron functionals: the phase-including Löwdin-Shull functional and the density matrix form of the Löwdin-Shull functional.
Giesbertz, K J H; Gritsenko, O V; Baerends, E J
2014-05-14
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H2 and compare the performance of two different two-electron functionals: the phase-including Löwdin-Shull functional and the density matrix form of the Löwdin-Shull functional.
Effect of monocular deprivation on rabbit neural retinal cell densities
Directory of Open Access Journals (Sweden)
Philip Maseghe Mwachaka
2015-01-01
Conclusion: In this rabbit model, monocular deprivation resulted in activity-dependent changes in cell densities of the neural retina in favour of the non-deprived eye along with reduced cell densities in the deprived eye.
DEFF Research Database (Denmark)
Lindell, Johanna
care may influence decisions on antibiotic use. Based on video-and audio recordings of physician-patient consultations it is investigated how treatment recommendations are presented, can be changed, are forecast and explained, and finally, how they seemingly meet resistance and how this resistance......Antibiotic resistance is a growing public health problem both nationally and internationally, and efficient strategies are needed to reduce unnecessary use. This dissertation presents four research studies, which examine how communication between general practitioners and patients in Danish primary...... is responded to.The first study in the dissertation suggests that treatment recommendations on antibiotics are often done in a way that encourages patient acceptance. In extension of this, the second study of the dissertation examines a case, where acceptance of such a recommendation is changed into a shared...
Institute of Scientific and Technical Information of China (English)
宋朝玉; 高峻岭; 张继余; 李振清
2011-01-01
采取长期定位的研究方法,研究了氮、磷、钾、麦秸覆盖还田和种植密度对青岛市冬小麦-夏玉米栽培系统中夏玉米的产量、净产值和土壤肥力的影响,获得了五因素与产量、净产值、土壤有机质、碱解氮、有效磷、速效钾含量的模拟回归方程,最终建立了青岛市夏玉米减氮减磷、增钾增密的栽培技术体系.%The long - term positioning method was adopted to study the effects of nitrogen, phosphorus, potassium, wheat straw mulching and plant density on the yield and net output of summer corn and soil fertility in wheat - corn cultivation system in Qingdao area. The regression equations between the five factors and corn yield, net output and the contents of soil organic matter, alkali -hydrolyzable nitrogen, available phosphorus and available potassium were obtained. Based on the results, the cultivation technique system for summer maize was established with the reduced nitrogen and phosphorus and increased potassium and plant density in Qingdao City.
Probability densities and Lévy densities
DEFF Research Database (Denmark)
Barndorff-Nielsen, Ole Eiler
For positive Lévy processes (i.e. subordinators) formulae are derived that express the probability density or the distribution function in terms of power series in time t. The applicability of the results to finance and to turbulence is briefly indicated.......For positive Lévy processes (i.e. subordinators) formulae are derived that express the probability density or the distribution function in terms of power series in time t. The applicability of the results to finance and to turbulence is briefly indicated....
Probability densities and Lévy densities
DEFF Research Database (Denmark)
Barndorff-Nielsen, Ole Eiler
For positive Lévy processes (i.e. subordinators) formulae are derived that express the probability density or the distribution function in terms of power series in time t. The applicability of the results to finance and to turbulence is briefly indicated.......For positive Lévy processes (i.e. subordinators) formulae are derived that express the probability density or the distribution function in terms of power series in time t. The applicability of the results to finance and to turbulence is briefly indicated....
Fromager, Emmanuel; Jensen, Hans Jørgen Aa
2011-07-21
Range-separated density-functional theory combines wave function theory for the long-range part of the two-electron interaction with density-functional theory for the short-range part. When describing the long-range interaction with non-variational methods, such as perturbation or coupled-cluster theories, self-consistency effects are introduced in the density functional part, which for an exact solution requires iterations. They are generally assumed to be small but no detailed study has been performed so far. Here, the authors analyze self-consistency when using Møller-Plesset-type (MP) perturbation theory for the long range interaction. The lowest-order self-consistency corrections to the wave function and the energy, that enter the perturbation expansions at the second and fourth order, respectively, are both expressed in terms of the one-electron reduced density matrix. The computational implementation of the latter is based on a Neumann series which, interestingly, even though the effect is small, usually diverges. A convergence technique, which perhaps can be applied in other uses of Neumann series in perturbation theory, is proposed. The numerical results thus obtained show that, in weakly bound systems, self-consistency can be neglected since the long-range correlation does not affect the density significantly. Although MP is not adequate for multireference systems, it can still be used as a reliable analysis tool. Though the density change is not negligible anymore in such cases, self-consistency effects are found to be much smaller than long-range correlation effects (less than 10% for the systems considered). For that reason, a sensible approximation might be to update the short-range energy functional term while freezing its functional derivative, namely, the short-range local potential, in the wave function optimization. The accuracy of such an approximation still needs to be assessed.
Density of Trematocranus placodon (Pisces: Cichlidae)
DEFF Research Database (Denmark)
Madsen, Henry; Stauffer, Jay R
2011-01-01
high density of the intermediate host is found relatively close to the shore. Thus, we believe that implementation of an effective fish ban up to 100-m offshore along these specific shorelines in front of villages would allow populations of T. placodon to increase in density and this would lead......-fishing, which reduced the density of snail-eating fishes, thereby allowing schistosome intermediate host snails to increase to higher densities. In this article, we collected data to test this hypothesis. The density of both Bulinus nyassanus, the intermediate host of Schistosoma haematobium, and Melanoides spp....... was negatively related to density of Trematocranus placodon, the most common of the snail-eating fishes in the shallow water of Lake Malawi. Both these snails are consumed by T. placodon. Transmission of S. haematobium through B. nyassanus only occurs in the southern part of the lake and only at villages where...
Energy Technology Data Exchange (ETDEWEB)
Bordenave-Montesquieu, A.; Benoit-Cattin, P.; Gleizes, A.; Marrakchi, A.I.; Dousson, S.; Hitz, D.
1985-07-01
Singly differential cross sections for two-electron capture into autoionising states (nl,n'l') with n=2,3,4 and n'>=n in Nsup(q+) (q=6,7) on He and H/sub 2/ collisions have been measured at 10,5q ke V collision energy and an observation angle thetasub(lab)=11.6/sup 0/. Total cross sections are estimated assuming isotropic angular distributions. (orig.).
DEFF Research Database (Denmark)
Fromager, Emmanuel; Cimiraglia, Renzo; Jensen, Hans Jørgen Aagaard
2010-01-01
A rigorous combination of multireference perturbation theory and density functional theory (DFT) is proposed. Based on a range separation of the regular two-electron Coulomb interaction, it combines a short-range density functional with second-order strongly contracted n-electron valence state pe...
Energy Technology Data Exchange (ETDEWEB)
Maharaj, S. K. [South African National Space Agency (SANSA) Space Science, P.O. Box 32, Hermanus 7200 (South Africa); Bharuthram, R. [University of the Western Cape, Modderdam Road, Bellville 7530 (South Africa); Singh, S. V. [Indian Institute of Geomagnetism, New Panvel (West), Navi Mumbai 410218 (India); School of Physics, University of KwaZulu-Natal, Private Bag X54001, Durban 4000 (South Africa); Lakhina, G. S. [Indian Institute of Geomagnetism, New Panvel (West), Navi Mumbai 410218 (India)
2012-07-15
Using the Sagdeev pseudopotential technique, the existence of large amplitude ion-acoustic solitons is investigated for a plasma composed of ions, and hot and cool electrons. Not only are all species treated as adiabatic fluids but the model for which inertial effects of the hot electrons is neglected whilst retaining inertia and pressure for the ions and cool electrons has also been considered. The focus of this investigation has been on identifying the admissible Mach number ranges for large amplitude nonlinear ion-acoustic soliton structures. The lower Mach number limit yields a minimum velocity for the existence of ion-acoustic solitons. The upper Mach number limit for positive potential solitons is found to coincide with the limiting value of the potential (positive) beyond which the ion number density ceases to be real valued, and ion-acoustic solitons can no longer exist. Small amplitude solitons having negative potentials are found to be supported when the temperature of the cool electrons is negligible.
Energy Technology Data Exchange (ETDEWEB)
Maharaj, S. K. [South African National Space Agency (SANSA) Space Science, P.O. Box 32, Hermanus 7200 (South Africa); Bharuthram, R. [University of the Western Cape, Modderdam Road, Bellville 7530 (South Africa); Singh, S. V. [Indian Institute of Geomagnetism, New Panvel (West), Navi Mumbai 410218 (India); School of Chemistry and Physics, University of KwaZulu-Natal, Private Bag X54001, Durban 4000 (South Africa); Lakhina, G. S. [Indian Institute of Geomagnetism, New Panvel (West), Navi Mumbai 410218 (India)
2012-12-15
A three-component plasma model composed of ions, cool electrons, and hot electrons is adopted to investigate the existence of large amplitude electron-acoustic solitons not only for the model for which inertia and pressure are retained for all plasma species which are assumed to be adiabatic but also neglecting inertial effects of the hot electrons. Using the Sagdeev potential formalism, the Mach number ranges supporting the existence of large amplitude electron-acoustic solitons are presented. The limitations on the attainable amplitudes of electron-acoustic solitons having negative potentials are attributed to a number of different physical reasons, such as the number density of either the cool electrons or hot electrons ceases to be real valued beyond the upper Mach number limit, or, alternatively, a negative potential double layer occurs. Electron-acoustic solitons having positive potentials are found to be supported only if inertial effects of the hot electrons are retained and these are found to be limited only by positive potential double layers.
Population Density Modeling Tool
2014-02-05
194 POPULATION DENSITY MODELING TOOL by Davy Andrew Michael Knott David Burke 26 June 2012 Distribution...MARYLAND NAWCADPAX/TR-2012/194 26 June 2012 POPULATION DENSITY MODELING TOOL by Davy Andrew Michael Knott David Burke...Density Modeling Tool 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Davy Andrew Michael Knott David Burke 5d. PROJECT NUMBER
Energy Technology Data Exchange (ETDEWEB)
Abrashkevich, A.G.; Shapiro, M. [Weizmann Inst. of Science, Rehovoth (Israel). Dept. of Chemical Physics and Structural Chemistry
1996-02-28
Theory of one-photon ionization of atoms by intense light pulses is developed. The infinite set of coupled first-order differential equations, derived from the time-dependent Schroedinger equation, is reduced to a single integro-differential equation. This equation is solved both numerically and in closed form by invoking the slowly varying continuum approximation (SVCA). Comparisons of the SVCA with the numerical solutions are used to delimit the range of validity of this approximation. The time-evolution of wavepackets composed of scattering states prepared by short laser pulses is studied as a function of the pulse intensity. We predict a transient `freezing` of the wavepacket during its build-up phase. Temporal saturation and power broadening of the wavepacket by the strong field are also studied. Our method is used to performing exact numerical calculations of the real-time strong-pulse one-photon ionization of He and the photodetachment of H{sup -}. (author).
Density matrix theory and applications
Blum, Karl
2012-01-01
Written in a clear pedagogic style, this book deals with the application of density matrix theory to atomic and molecular physics. The aim is to precisely characterize sates by a vector and to construct general formulas and proofs of general theorems. The basic concepts and quantum mechanical fundamentals (reduced density matrices, entanglement, quantum correlations) are discussed in a comprehensive way. The discussion leads up to applications like coherence and orientation effects in atoms and molecules, decoherence and relaxation processes. This third edition has been updated and extended throughout and contains a completely new chapter exploring nonseparability and entanglement in two-particle spin-1/2 systems. The text discusses recent studies in atomic and molecular reactions. A new chapter explores nonseparability and entanglement in two-particle spin-1/2 systems.
Density dependent neurodynamics.
Halnes, Geir; Liljenström, Hans; Arhem, Peter
2007-01-01
The dynamics of a neural network depends on density parameters at (at least) two different levels: the subcellular density of ion channels in single neurons, and the density of cells and synapses at a network level. For the Frankenhaeuser-Huxley (FH) neural model, the density of sodium (Na) and potassium (K) channels determines the behaviour of a single neuron when exposed to an external stimulus. The features of the onset of single neuron oscillations vary qualitatively among different regions in the channel density plane. At a network level, the density of neurons is reflected in the global connectivity. We study the relation between the two density levels in a network of oscillatory FH neurons, by qualitatively distinguishing between three regions, where the mean network activity is (1) spiking, (2) oscillating with enveloped frequencies, and (3) bursting, respectively. We demonstrate that the global activity can be shifted between regions by changing either the density of ion channels at the subcellular level, or the connectivity at the network level, suggesting that different underlying mechanisms can explain similar global phenomena. Finally, we model a possible effect of anaesthesia by blocking specific inhibitory ion channels.
On density forecast evaluation
Diks, C.
2008-01-01
Traditionally, probability integral transforms (PITs) have been popular means for evaluating density forecasts. For an ideal density forecast, the PITs should be uniformly distributed on the unit interval and independent. However, this is only a necessary condition, and not a sufficient one, as
Institute of Scientific and Technical Information of China (English)
冯跟胜; 党金春; 等
1995-01-01
A method used for on line determining the change of wheat density with a automatic watering machine in a lqarge flour mill has been studied.The results show that the higher distinguishing ability is obtained when using 241Am as a γ-ray source for measuring the wheat density than using 137Cs.
Learning Grasp Affordance Densities
DEFF Research Database (Denmark)
Detry, Renaud; Kraft, Dirk; Kroemer, Oliver
2011-01-01
We address the issue of learning and representing object grasp affordance models. We model grasp affordances with continuous probability density functions (grasp densities) which link object-relative grasp poses to their success probability. The underlying function representation is nonparametric...... and relies on kernel density estimation to provide a continuous model. Grasp densities are learned and refined from exploration, by letting a robot “play” with an object in a sequence of graspand-drop actions: The robot uses visual cues to generate a set of grasp hypotheses; it then executes...... these and records their outcomes. When a satisfactory number of grasp data is available, an importance-sampling algorithm turns these into a grasp density. We evaluate our method in a largely autonomous learning experiment run on three objects of distinct shapes. The experiment shows how learning increases success...
Trautmann, Wolfgang; Russotto, Paolo
2016-01-01
The nuclear equation-of-state is a topic of highest current interest in nuclear structure and reactions as well as in astrophysics. In particular, the equation-of-state of asymmetric matter and the symmetry energy representing the difference between the energy densities of neutron matter and of symmetric nuclear matter are not sufficiently well constrained at present. The density dependence of the symmetry energy is conventionally expressed in the form of the slope parameter L describing the derivative with respect to density of the symmetry energy at saturation. Results deduced from nuclear structure and heavy-ion reaction data are distributed around a mean value L=60 MeV. Recent studies have more thoroughly investigated the density range that a particular observable is predominantly sensitive to. Two thirds of the saturation density is a value typical for the information contained in nuclear-structure data. Higher values exceeding saturation have been shown to be probed with meson production and collective ...
Abrashkevich, Alexander G.; Shapiro, Moshe
1996-02-01
Theory of one-photon ionization of atoms by intense light pulses is developed. The infinite set of coupled first-order differential equations, derived from the time-dependent Schrödinger equation, is reduced to a single integro-differential equation. This equation is solved both numerically and in closed form by invoking the slowly varying continuum approximation (SVCA). Comparisons of the SVCA with the numerical solutions are used to delimit the range of validity of this approximation. The time-evolution of wavepackets composed of scattering states prepared by short laser pulses is studied as a function of the pulse intensity. We predict a transient `freezing' of the wavepacket during its build-up phase. Temporal saturation and power broadening of the wavepacket by the strong field are also studied. Our method is used to performing exact numerical calculations of the real-time strong-pulse one-photon ionization of He and the photodetachment of 0953-4075/29/4/006/img2.
Dual Cryogenic Capacitive Density Sensor
Youngquist, Robert; Mata, Carlos; Vokrot, Peter; Cox, Robert
2009-01-01
A dual cryogenic capacitive density sensor has been developed. The device contains capacitive sensors that monitor two-phase cryogenic flow density to within 1% accuracy, which, if temperature were known, could be used to determine the ratio of liquid to gas in the line. Two of these density sensors, located a known distance apart, comprise the sensor, providing some information on the velocity of the flow. This sensor was constructed as a proposed mass flowmeter with high data acquisition rates. Without moving parts, this device is capable of detecting the density change within a two-phase cryogenic flow more than 100 times a second. Detection is enabled by a series of two sets of five parallel plates with stainless steel, cryogenically rated tubing. The parallel plates form the two capacitive sensors, which are measured by electrically isolated digital electronics. These capacitors monitor the dielectric of the flow essentially the density of the flow and can be used to determine (along with temperature) the ratio of cryogenic liquid to gas. Combining this information with the velocity of the flow can, with care, be used to approximate the total two-phase mass flow. The sensor can be operated at moderately high pressures and can be lowered into a cryogenic bath. The electronics have been substantially improved over the older sensors, incorporating a better microprocessor, elaborate ground loop protection and noise limiting circuitry, and reduced temperature sensitivity. At the time of this writing, this design has been bench tested at room temperature, but actual cryogenic tests are pending
Spatial mapping of humeral head bone density.
Alidousti, Hamidreza; Giles, Joshua W; Emery, Roger J H; Jeffers, Jonathan
2017-09-01
Short-stem humeral replacements achieve fixation by anchoring to the metaphyseal trabecular bone. Fixing the implant in high-density bone can provide strong fixation and reduce the risk of loosening. However, there is a lack of data mapping the bone density distribution in the proximal humerus. The aim of the study was to investigate the bone density in proximal humerus. Eight computed tomography scans of healthy cadaveric humeri were used to map bone density distribution in the humeral head. The proximal humeral head was divided into 12 slices parallel to the humeral anatomic neck. Each slice was then divided into 4 concentric circles. The slices below the anatomic neck, where short-stem implants have their fixation features, were further divided into radial sectors. The average bone density for each of these regions was calculated, and regions of interest were compared using a repeated-measures analysis of variance with significance set at P density was found to decrease from proximal to distal regions, with the majority of higher bone density proximal to the anatomic neck of the humerus (P density increases from central to peripheral regions, where cortical bone eventually occupies the space (P density distribution in the medial calcar region was also observed. This study indicates that it is advantageous with respect to implant fixation to preserve some bone above the anatomic neck and epiphyseal plate and to use the denser bone at the periphery. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.
Isogeometric shape optimization of magnetic density separators
2013-01-01
Purpose: The waste recycling industry increasingly relies on magnetic density separators. These devices generate an upward magnetic force in ferro-fluids allowing to separate the immersed particles according to their mass density. Recently a new separator design that significantly reduces the required amount of permanent magnet material has been proposed. The purpose of this paper is to alleviate the undesired end-effects in this design by altering the shape of the ferromagnetic covers of the...
THz spectrum of reduced glutathione
Institute of Scientific and Technical Information of China (English)
WANG; Weining; YAN; Haitao; YUE; Weiwei; ZHAO; Guozhong; Z
2005-01-01
The optical characteristics of reduced glutathione molecules between 0.2 THz and 2.4 THz have been investigated by THz time-domain spectroscopy (THz-TDS). The absorption characteristics and optical parameters of the reduced glutathione purged with Nitrogen at room temperature were obtained experimentally. The measured results were fitted well with the theoretical results computed by using Density Functional Theory (DFT) in far-infrared range. Also the conformation of the reduced glutathione molecule was simulated by Gaussian 03. This work has demonstrated significantly that THz-TDS spectroscopy can further be used to study other biological molecules in biological and biomedical engineering.
Truncation scheme of time-dependent density-matrix approach
Energy Technology Data Exchange (ETDEWEB)
Tohyama, Mitsuru [Kyorin University School of Medicine, Mitaka, Tokyo (Japan); Schuck, Peter [Universite Paris-Sud, Institut de Physique Nucleaire, IN2P3-CNRS, Orsay Cedex (France); Laboratoire de Physique et de Modelisation des Milieux Condenses et Universite Joseph Fourier, Grenoble Cedex 9 (France)
2014-04-15
A truncation scheme of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for reduced density matrices, where a three-body density matrix is approximated by the antisymmetrized products of two-body density matrices, is proposed. This truncation scheme is tested for three model Hamiltonians. It is shown that the obtained results are in good agreement with the exact solutions. (orig.)
High-altitude atomic nitrogen densities
Oran, E. S.; Strobel, D. F.; Mauersberger, K.
1978-01-01
Theoretical calculations of the seasonal and diurnal variations of atomic nitrogen are compared with measurements made by the open source neutral mass spectrometer on the AE-C satellite. With the simultaneous measurements of molecular nitrogen and atomic oxygen densities as input, model calculations of odd nitrogen densities predict the same trends in atomic nitrogen as those observed. From these comparisons it is inferred that horizontal transport significantly reduces the diurnal variation of atomic nitrogen. Estimates are given of the sensitivity of atomic nitrogen densities to variations in the photoelectron flux, the neutral temperatures, and the neutral winds.
Engel, J
2006-01-01
The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham procedure slightly to evaluate the mean-field approximation to the functional, and carefully describe the construction of the leading corrections for a system of fermions in one dimension with a spin-degeneracy equal to the number of particles N. Despite the fact that the corrections are complicated and nonlocal, we are able to construct a local Skyrme-like intrinsic-density functional that, while different from the exact functional, shares with it a minimum value equal to the exact ground-state energy at the exact ground-state intrinsic density, to next-to-leading order in 1/N. We briefly discuss implications for real Skyrme functionals.
BMD test; Bone density test; Bone densitometry; DEXA scan; DXA; Dual-energy x-ray absorptiometry; p-DEXA; Osteoporosis-BMD ... need to undress. This scan is the best test to predict your risk of fractures. Peripheral DEXA ( ...
Veeder, G. J.
1974-01-01
An improved mass-luminosity relation for faint main-sequence stars derived from recently revised masses for some faint double stars is presented. The total local mass density is increased to nearly 0.2 solar masses per cu pc. This estimate is as large as the mass density required by Oort's (1965) dynamical analysis of stellar motions perpendicular to the galactic plane if the mass is concentrated in a narrow layer.
Institute of Scientific and Technical Information of China (English)
刘娟妮; 闫飞艳; 王燕
2015-01-01
folow-up, there were one case of uterine bleeding and two cases of pain in the observation group and the incidence of adverse events was 6%; in the control group, there were five cases of uterine bleeding and eight cases of pain, and the incidence of adverse events was 27%. There was a significant difference in the incidence of adverse events between the two groups (P< 0.05). These findings indicate that the nano copper/low-density polyethylene intrauterine device can effectively reduce the occurrence of uterine bleeding and pain after implantation.
Reduced Magnetohydrodynamic Equations in Toroidal Geometry
Institute of Scientific and Technical Information of China (English)
REN Shen-Ming; YU Guo-Yang
2001-01-01
By applying a new assumption of density, I.e. R2 p = const, the continuity equation is satisfied to the order ofe2`+with e being the inverse aspect ratio. In the case of large aspect ratio, a set of reduced magnetohydrodynamicequations in toroidal geometry are obtained. The new assumption about the density is supported by experimentalobservation to some extent.
Adiabatic approximation of time-dependent density matrix functional response theory.
Pernal, Katarzyna; Giesbertz, Klaas; Gritsenko, Oleg; Baerends, Evert Jan
2007-12-07
Time-dependent density matrix functional theory can be formulated in terms of coupled-perturbed response equations, in which a coupling matrix K(omega) features, analogous to the well-known time-dependent density functional theory (TDDFT) case. An adiabatic approximation is needed to solve these equations, but the adiabatic approximation is much more critical since there is not a good "zero order" as in TDDFT, in which the virtual-occupied Kohn-Sham orbital energy differences serve this purpose. We discuss a simple approximation proposed earlier which uses only results from static calculations, called the static approximation (SA), and show that it is deficient, since it leads to zero response of the natural orbital occupation numbers. This leads to wrong behavior in the omega-->0 limit. An improved adiabatic approximation (AA) is formulated. The two-electron system affords a derivation of exact coupled-perturbed equations for the density matrix response, permitting analytical comparison of the adiabatic approximation with the exact equations. For the two-electron system also, the exact density matrix functional (2-matrix in terms of 1-matrix) is known, enabling testing of the static and adiabatic approximations unobscured by approximations in the functional. The two-electron HeH(+) molecule shows that at the equilibrium distance, SA consistently underestimates the frequency-dependent polarizability alpha(omega), the adiabatic TDDFT overestimates alpha(omega), while AA improves upon SA and, indeed, AA produces the correct alpha(0). For stretched HeH(+), adiabatic density matrix functional theory corrects the too low first excitation energy and overpolarization of adiabatic TDDFT methods and exhibits excellent agreement with high-quality CCSD ("exact") results over a large omega range.
Locality of correlation in density functional theory.
Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano
2016-08-07
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.
Directory of Open Access Journals (Sweden)
Stone J.R.
2013-12-01
Full Text Available The microscopic composition and properties of matter at super-saturation densities have been the subject of intense investigation for decades. The scarcity of experimental and observational data has led to the necessary reliance on theoretical models. There remains great uncertainty in these models which, of necessity, have to go beyond the over-simple assumption that high density matter consists only of nucleons and leptons. Heavy strange baryons, mesons and quark matter in different forms and phases have to be included to fulfil basic requirements of fundamental laws of physics. In this contribution latest developments in construction of the Equation of State (EoS of high-density matter at zero and finite temperature assuming different composition of matter will be discussed. Critical comparison of model EoS with available experimental data from heavy ion collisions and observations on neutron stars, including gravitational mass, radii and cooling patterns and data on X-ray burst sources and low mass X-ray binaries are made. Fundamental differences between the EoS of low-density, high temperature matter, such as is created in heavy ion collisions and of high-density, low temperature compact objects is discussed.
Ihrig, Arvid Conrad; Wieferink, Jürgen; Zhang, Igor Ying; Ropo, Matti; Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias; Blum, Volker
2015-09-01
A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant (‘RI-LVL’), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree-Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2-1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost.
Zhang, Xing; Herbert, John M
2014-08-14
We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H3 near its D(3h) geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state.
Nuclear level density predictions
Directory of Open Access Journals (Sweden)
Bucurescu Dorel
2015-01-01
Full Text Available Simple formulas depending only on nuclear masses were previously proposed for the parameters of the Back-Shifted Fermi Gas (BSFG model and of the Constant Temperature (CT model of the nuclear level density, respectively. They are now applied for the prediction of the level density parameters of all nuclei with available masses. Both masses from the new 2012 mass table and from different models are considered and the predictions are discussed in connection with nuclear regions most affected by shell corrections and nuclear structure effects and relevant for the nucleosynthesis.
Density Distribution Sunflower Plots
Dupont, William D; W. Dale Plummer Jr.
2003-01-01
Density distribution sunflower plots are used to display high-density bivariate data. They are useful for data where a conventional scatter plot is difficult to read due to overstriking of the plot symbol. The x-y plane is subdivided into a lattice of regular hexagonal bins of width w specified by the user. The user also specifies the values of l, d, and k that affect the plot as follows. Individual observations are plotted when there are less than l observations per bin as in a conventio...
Holographic Magnetisation Density Waves
Donos, Aristomenis
2016-01-01
We numerically construct asymptotically $AdS$ black brane solutions of $D=4$ Einstein theory coupled to a scalar and two $U(1)$ gauge fields. The solutions are holographically dual to $d=3$ CFTs in a constant external magnetic field along one of the $U(1)$'s. Below a critical temperature the system's magnetisation density becomes inhomogeneous, leading to spontaneous formation of current density waves. We find that the transition can be of second order and that the solutions which minimise the free energy locally in the parameter space of solutions have averaged stressed tensor of a perfect fluid.
DEFF Research Database (Denmark)
Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Ruud, Kenneth
2015-01-01
We present a new QM/QM/MM-based model for calculating molecular properties and excited states of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model and it represents an extension of our previously developed polarizable embedding (PE) strategy. The PDE...... model is a focused computational approach in which a core region of the system studied is represented by a quantum-chemical method, whereas the environment is divided into two other regions: an inner and an outer region. Molecules belonging to the inner region are described by their exact densities...
Holographic charge density waves
Donos, Aristomenis
2013-01-01
We show that strongly coupled holographic matter at finite charge density can exhibit charge density wave phases which spontaneously break translation invariance while preserving time-reversal and parity invariance. We show that such phases are possible within Einstein-Maxwell-dilaton theory in general spacetime dimensions. We also discuss related spatially modulated phases when there is an additional coupling to a second vector field, possibly with non-zero mass. We discuss how these constructions, and others, should be associated with novel spatially modulated ground states.
Holographic charge density waves
Donos, Aristomenis; Gauntlett, Jerome P.
2013-06-01
We show that strongly coupled holographic matter at finite charge density can exhibit charge density wave phases which spontaneously break translation invariance while preserving time-reversal and parity invariance. We show that such phases are possible within Einstein-Maxwell-dilaton theory in general spacetime dimensions. We also discuss related spatially modulated phases when there is an additional coupling to a second vector field, possibly with nonzero mass. We discuss how these constructions, and others, should be associated with novel spatially modulated ground states.
Density matrix perturbation theory.
Niklasson, Anders M N; Challacombe, Matt
2004-05-14
An orbital-free quantum perturbation theory is proposed. It gives the response of the density matrix upon variation of the Hamiltonian by quadratically convergent recursions based on perturbed projections. The technique allows treatment of embedded quantum subsystems with a computational cost scaling linearly with the size of the perturbed region, O(N(pert.)), and as O(1) with the total system size. The method allows efficient high order perturbation expansions, as demonstrated with an example involving a 10th order expansion. Density matrix analogs of Wigner's 2n+1 rule are also presented.
Levinson, N
1940-01-01
A typical gap theorem of the type discussed in the book deals with a set of exponential functions { \\{e^{{{i\\lambda}_n} x}\\} } on an interval of the real line and explores the conditions under which this set generates the entire L_2 space on this interval. A typical gap theorem deals with functions f on the real line such that many Fourier coefficients of f vanish. The main goal of this book is to investigate relations between density and gap theorems and to study various cases where these theorems hold. The author also shows that density- and gap-type theorems are related to various propertie
A Cusp Density Enhancement Study using e-POP Satellite Data
Sadler, B.
2015-12-01
CHAMP satellite observations have confirmed neutral density enhancements which are localized to the high latitude polar cusp region. These small-scale density structures are consistently correlated with strong fine-scale field-aligned currents. A possible driver of these density enhancements is soft electron precipitation which, through processes associated with ion-outflow, results in a density enhancement in the cusp vicinity at the altitudes observed by CHAMP. We investigate this mechanism with recent observations from the CASSIOPE / e-POP satellite and numerical simulations. In-situ data for selected cusp transit events are presented. Numerical simulation predictions are discussed comparing two electron-precipitation models: a fine-scale ion-outflow model and a global-scale Joule heating / increased conductivity model (CMIT).
Variables Affecting Two Electron Transport System Assays
Burton, G. Allen; Lanza, Guy R.
1986-01-01
Several methodological variables were critical in two commonly used electron transport activity assays. The dehydrogenase assay based on triphenyl formazan production exhibited a nonlinear relationship between formazan production (dehydrogenase activity) and sediment dilution, and linear formazan production occurred for 1 h in sediment slurries. Activity decreased with increased time of sediment storage at 4°C. Extraction efficiencies of formazan from sediment varied with alcohol type; methan...
Lattice Boltzmann model with nearly constant density.
Fang, Hai-ping; Wan, Rong-zheng; Lin, Zhi-fang
2002-09-01
An improved lattice Boltzmann model is developed to simulate fluid flow with nearly constant fluid density. The ingredient is to incorporate an extra relaxation for fluid density, which is realized by introducing a feedback equation in the equilibrium distribution functions. The pressure is dominated by the moving particles at a node, while the fluid density is kept nearly constant and explicit mass conservation is retained as well. Numerical simulation based on the present model for the (steady) plane Poiseuille flow and the (unsteady) two-dimensional Womersley flow shows a great improvement in simulation results over the previous models. In particular, the density fluctuation has been reduced effectively while achieving a relatively large pressure gradient.
Vranjes, J
2015-01-01
Inhomogeneous plasmas and fluids contain energy stored in inhomogeneity and they naturally tend to relax into lower energy states by developing instabilities or by diffusion. But the actual amount of energy in such inhomogeneities has remained unknown. In the present work the amount of energy stored in a density gradient is calculated for several specific density profiles in a cylindric configuration. This is of practical importance for drift wave instability in various plasmas, and in particular in its application in models dealing with the heating of solar corona because the instability is accompanied with stochastic heating, so the energy contained in inhomogeneity is effectively transformed into heat. It is shown that even for a rather moderate increase of the density at the axis in magnetic structures in the corona by a factor 1.5 or 3, the amount of excess energy per unit volume stored in such a density gradient becomes several orders of magnitude greater than the amount of total energy losses per unit ...
DEFF Research Database (Denmark)
Christensen, Ole; Heil, Christopher; Deng, Baiqiao
1999-01-01
Beurling densities of Lambda = boolean ORk=1r Lambda(k) satisfy D- (Lambda) greater than or equal to 1 and D+(Lambda) Ramanathan and Steger. Additionally, we prove the conjecture that no collection boolean ORk=1r {g(k)(x - a)}(a is an element of Gamma k) of pure...
Energy Technology Data Exchange (ETDEWEB)
Vranjes, J., E-mail: jvranjes@yahoo.com [Instituto de Astrofísica de Canarias, 38205 La Laguna, Tenerife (Spain); Departamento de Astrofísica, Universidad de La Laguna, 38205 La Laguna, Tenerife (Spain); Kono, M., E-mail: kono@fps.chuo-u.ac.jp [Faculty of Policy Studies, Chuo University, Tokyo (Japan)
2015-01-15
Inhomogeneous plasmas and fluids contain energy stored in inhomogeneity and they naturally tend to relax into lower energy states by developing instabilities or by diffusion. But the actual amount of energy in such inhomogeneities has remained unknown. In the present work, the amount of energy stored in a density gradient is calculated for several specific density profiles in a cylindrical configuration. This is of practical importance for drift wave instability in various plasmas, and, in particular, in its application in models dealing with the heating of solar corona because the instability is accompanied with stochastic heating, so the energy contained in inhomogeneity is effectively transformed into heat. It is shown that even for a rather moderate increase of the density at the axis in magnetic structures in the corona by a factor 1.5 or 3, the amount of excess energy per unit volume stored in such a density gradient becomes several orders of magnitude greater than the amount of total energy losses per unit volume (per second) in quiet regions in the corona. Consequently, within the life-time of a magnetic structure such energy losses can easily be compensated by the stochastic drift wave heating.
Culture systems: embryo density.
Reed, Michael L
2012-01-01
Embryo density is defined as the embryo-to-volume ratio achieved during in vitro culture; in other words, it is the number of embryos in a defined volume of culture medium. The same density can be achieved by manipulating either the number of embryos in a given volume of medium, or manipulating the volume of the medium for a given number of embryos: for example, a microdrop with five embryos in a 50 μl volume under oil has the same embryo-to-volume ratio (1:10 μl) as a microdrop with one embryo in a 10 μl volume under oil (1:10 μl). Increased embryo density can improve mammalian embryo development in vitro; however, the mechanism(s) responsible for this effect may be different with respect to which method is used to increase embryo density.Standard, flat sterile plastic petri dishes are the most common, traditional platform for embryo culture. Microdrops under a mineral oil overlay can be prepared to control embryo density, but it is critical that dish preparation is consistent, where appropriate techniques are applied to prevent microdrop dehydration during preparation, and results of any data collection are reliable, and repeatable. There are newer dishes available from several manufacturers that are specifically designed for embryo culture; most are readily available for use with human embryos. The concept behind these newer dishes relies on fabrication of conical and smaller volume wells into the dish design, so that embryos rest at the lowest point in the wells, and where putative embryotrophic factors may concentrate.Embryo density is not usually considered by the embryologist as a technique in and of itself; rather, the decision to culture embryos in groups or individually is protocol-driven, and is based more on convenience or the need to collect data on individual embryos. Embryo density can be controlled, and as such, it can be utilized as a simple, yet effective tool to improve in vitro development of human embryos.
Partition density functional theory
Nafziger, Jonathan
Partition density functional theory (PDFT) is a method for dividing a molecular electronic structure calculation into fragment calculations. The molecular density and energy corresponding to Kohn Sham density-functional theory (KS-DFT) may be exactly recovered from these fragments. Each fragment acts as an isolated system except for the influence of a global one-body 'partition' potential which deforms the fragment densities. In this work, the developments of PDFT are put into the context of other fragment-based density functional methods. We developed three numerical implementations of PDFT: One within the NWChem computational chemistry package using basis sets, and the other two developed from scratch using real-space grids. It is shown that all three of these programs can exactly reproduce a KS-DFT calculation via fragment calculations. The first of our in-house codes handles non-interacting electrons in arbitrary one-dimensional potentials with any number of fragments. This code is used to explore how the exact partition potential changes for different partitionings of the same system and also to study features which determine which systems yield non-integer PDFT occupations and which systems are locked into integer PDFT occupations. The second in-house code, CADMium, performs real-space calculations of diatomic molecules. Features of the exact partition potential are studied for a variety of cases and an analytical formula determining singularities in the partition potential is derived. We introduce an approximation for the non-additive kinetic energy and show how this quantity can be computed exactly. Finally a PDFT functional is developed to address the issues of static correlation and delocalization errors in approximations within DFT. The functional is applied to the dissociation of H2 + and H2.
Degenerate Density Perturbation Theory
Palenik, Mark C
2016-01-01
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system of $N_d$ degenerate electrons in a harmonic oscillator potential. The order-by-order expansions of both the fractional occupation numbers and unitary transformations within the degenerate subspace are determined by the requirement that a differentiable map exists connecting the initial and perturbed states. Using the X$\\alpha$ exchange-correlation (XC) functional, we find an analytic solution for the first-order density and first through third-order energies as a function of $\\alpha$, with and without a self-interaction correction. The fact that the XC Hessian is not positive definite plays an important role in the behavior of the occupation numbers.
Ayala, A P; Levin, E M
1996-01-01
In this talk we present our detail study ( theory and numbers) [1] on the shadowing corrections to the gluon structure functions for nuclei. Starting from rather contraversial information on the nucleon structure function which is originated by the recent HERA data, we develop the Glauber approach for the gluon density in a nucleus based on Mueller formula [2] and estimate the value of the shadowing corrections in this case. Than we calculate the first corrections to the Glauber approach and show that these corrections are big. Based on this practical observation we suggest the new evolution equation which takes into account the shadowing corrections and solve it. We hope to convince you that the new evolution equation gives a good theoretical tool to treat the shadowing corrections for the gluons density in a nucleus and, therefore, it is able to provide the theoretically reliable initial conditions for the time evolution of the nucleus - nucleus cascade.
Quantal density functional theory
Sahni, Viraht
2016-01-01
This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to include the presence of external magnetostatic fields. The theory is a description of matter based on the ‘quantal Newtonian’ first and second laws which is in terms of “classical” fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, correlation-current-density, and correlation-magnetic effects. The book further describes Schrödinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives o...
Langfeld, Kurt
2016-01-01
Although Monte Carlo calculations using Importance Sampling have matured into the most widely employed method for determining first principle results in QCD, they spectacularly fail for theories with a sign problem or for which certain rare configurations play an important role. Non-Markovian Random walks, based upon iterative refinements of the density-of-states, overcome such overlap problems. I will review the Linear Logarithmic Relaxation (LLR) method and, in particular, focus onto ergodicity and exponential error suppression. Applications include the high-state Potts model, SU(2) and SU(3) Yang-Mills theories as well as a quantum field theory with a strong sign problem: QCD at finite densities of heavy quarks.
Degenerate density perturbation theory
Palenik, Mark C.; Dunlap, Brett I.
2016-09-01
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system of Nd degenerate electrons in a harmonic oscillator potential. The order-by-order expansions of both the fractional occupation numbers and unitary transformations within the degenerate subspace are determined by the requirement that a differentiable map exists connecting the initial and perturbed states. Using the X α exchange-correlation (XC) functional, we find an analytic solution for the first-order density and first- through third-order energies as a function of α , with and without a self-interaction correction. The fact that the XC Hessian is not positive definite plays an important role in the behavior of the occupation numbers.
Airborne Crowd Density Estimation
Meynberg, O.; Kuschk, G.
2013-10-01
This paper proposes a new method for estimating human crowd densities from aerial imagery. Applications benefiting from an accurate crowd monitoring system are mainly found in the security sector. Normally crowd density estimation is done through in-situ camera systems mounted on high locations although this is not appropriate in case of very large crowds with thousands of people. Using airborne camera systems in these scenarios is a new research topic. Our method uses a preliminary filtering of the whole image space by suitable and fast interest point detection resulting in a number of image regions, possibly containing human crowds. Validation of these candidates is done by transforming the corresponding image patches into a low-dimensional and discriminative feature space and classifying the results using a support vector machine (SVM). The feature space is spanned by texture features computed by applying a Gabor filter bank with varying scale and orientation to the image patches. For evaluation, we use 5 different image datasets acquired by the 3K+ aerial camera system of the German Aerospace Center during real mass events like concerts or football games. To evaluate the robustness and generality of our method, these datasets are taken from different flight heights between 800 m and 1500 m above ground (keeping a fixed focal length) and varying daylight and shadow conditions. The results of our crowd density estimation are evaluated against a reference data set obtained by manually labeling tens of thousands individual persons in the corresponding datasets and show that our method is able to estimate human crowd densities in challenging realistic scenarios.
Density measures and additive property
Kunisada, Ryoichi
2015-01-01
We deal with finitely additive measures defined on all subsets of natural numbers which extend the asymptotic density (density measures). We consider a class of density measures which are constructed from free ultrafilters on natural numbers and study a certain additivity property of such density measures.
Density measures and additive property
Kunisada, Ryoichi
2015-01-01
We deal with finitely additive measures defined on all subsets of natural numbers which extend the asymptotic density (density measures). We consider a class of density measures which are constructed from free ultrafilters on natural numbers and study a certain additivity property of such density measures.
Semiclassics in Density Functional Theory
Lee, Donghyung; Cangi, Attila; Elliott, Peter; Burke, Kieron
2009-03-01
Recently, we published an article [1] about the semiclassical origin of density functional theory. We showed that the density and the kinetic energy density of one dimensional finite systems with hard walls can be expressed in terms of the external potential using the semiclassical Green's function method. Here, we show a uniformization scheme for the semiclassical density and the kinetic energy density for turning-point problems.[1] P. Elliott, D. Lee, A. Cangi, and K. Burke, Phys. Rev. Lett. 100, 256406 (2008).
COOPERATIVE CLUSTERING BASED ON GRID AND DENSITY
Institute of Scientific and Technical Information of China (English)
HU Ruifei; YIN Guofu; TAN Ying; CAI Peng
2006-01-01
Based on the analysis of features of the grid-based clustering method-clustering in quest(CLIQUE) and density-based clustering method-density-based spatial clustering of applications with noise (DBSCAN), a new clustering algorithm named cooperative clustering based on grid and density(CLGRID) is presented. The new algorithm adopts an equivalent rule of regional inquiry and density unit identification. The central region of one class is calculated by the grid-based method and the margin region by a density-based method. By clustering in two phases and using only a small number of seed objects in representative units to expand the cluster, the frequency of region query can be decreased, and consequently the cost of time is reduced. The new algorithm retains positive features of both grid-based and density-based methods and avoids the difficulty of parameter searching. It can discover clusters of arbitrary shape with high efficiency and is not sensitive to noise. The application of CLGRID on test data sets demonstrates its validity and higher efficiency, which contrast with traditional DBSCAN with R* tree.
Thermospheric mass density measurement from precise orbit ephemeris
Directory of Open Access Journals (Sweden)
Junyu Chen
2016-05-01
Full Text Available Atmospheric drag, which can be inferred from orbit information of low-Earth orbiting (LEO satellites, provides a direct means of measuring mass density. The temporal resolution of derived mass density could be in the range from minutes to days, depending on the precision of the satellite orbit data. This paper presents two methods potentially being able to estimate thermosphere mass density from precise obit ephemeris with high temporal resolution. One method is based on the drag perturbation equation of the semi-major axis and the temporal resolution of retrieved density could be 150 s for CHAMP satellite. Another method generates corrections to densities computed from a baseline density model through a Kalman filter orbit drag coefficient determination (KFOD process and the temporal resolution of derived density could be as high as 30 s for CHAMP satellite. The densities estimated from these two methods are compared with densities obtained from accelerometer data of CHAMP satellite. When the accelerometer data based densities are used as reference values, the mean relative accuracy of the densities derived from precision orbit data using the two methods is within approximately 10%. An application of the derived densities shows that the derived densities can reduce orbit predication errors.
Thermospheric mass density measurement from precise orbit ephemeris
Institute of Scientific and Technical Information of China (English)
Junyu Chen; Jizhang Sang
2016-01-01
Atmospheric drag,which can be inferred from orbit information of low-Earth orbiting (LEO)satellites,provides a direct means of measuring mass density.The temporal resolution of derived mass density could be in the range from minutes to days,depending on the precision of the satellite orbit data.This paper presents two methods potentially being able to estimate thermosphere mass density from precise obit ephemeris with high temporal resolution.One method is based on the drag perturbation equation of the semi-major axis and the temporal resolution of retrieved density could be 150 s for CHAMP satellite.Another method generates corrections to densities computed from a baseline density model through a Kalman filter orbit drag coefficient determination (KFOD) process and the temporal resolution of derived density could be as high as 30 s for CHAMP satellite.The densities estimated from these two methods are compared with densities obtained from accelerometer data of CHAMP satellite.When the accelerometer data based densities are used as reference values,the mean relative accuracy of the densities derived from precision orbit data using the two methods is within approximately 10％.An application of the derived densities shows that the derived densities can reduce orbit predication errors.
Institute of Scientific and Technical Information of China (English)
李国平; 唐蔚青; 黎健; 陈保生
2012-01-01
目的:建立肝组织特异性胰岛素受体急性缺失的动物模型,分析胰岛素信号缺失对三酰甘油代谢的影响.方法:在构建腺病毒时,利用Cre-LoxP系统机制,在Cre重组酶基因的上游插入肝组织特异性表达的白蛋白基因启动子.扩增纯化病毒,经小鼠尾静脉注射病毒14 d后,收集小鼠血浆,测定极低密度脂蛋白三酰甘油分泌速率,抽提肝脏脂质并用酶法检测脂质含量,用免疫印迹法分析胰岛素受体和脂代谢相关基因在肝脏内的表达.结果:成功构建了肝脏特异性胰岛素受体急性缺失动物模型.胰岛素信号缺失显著降低了小鼠肝脏的极低密度脂蛋白三酰甘油的分泌速度,同时也下调了肝脏脂肪酸合成相关基因和极低密度脂蛋白形成相关基因的表达.结论:肝脏胰岛素信号急性缺失降低极低密度脂蛋白中三酰甘油的分泌速度,这种变化可能和肝脏内脂肪酸的合成速度下降有关.%Objective;In order to investigate the effect of insulin signaling in triglyceride (TG) metab-olism , a hepatic insulin receptor knockout model was developed. Methods: Based on Cre-LoxP system, a pro-moter of hepatic tissue specific albumin gene was introduced into upstream of the ere recombinase gene. Albu-min-Cre adenovirus (Ad-CRE) and GFP adenovirus (Ad-GFP) were amplified in 293A cells and purified be-fore intravenous administration. After adenovirus infection for 14 days, blood samples were collected and livers were frozen. The levels of cholesterol (TC) and TG were measured, and the expression of insulin receptor and other lipoprotein metabolism related genes were analyzed by Western blot. The TG secretion rate in very low density lipoprotein (VLDL) was determined by injection of Triton WR1339. Results; The mouse model of acute knockout for hepatic insulin receptor was successfully established. TG secretion in VLDL was reduced, accom-panied by decreased expression of lipoprotein metabolism
Density Distribution Sunflower Plots
Directory of Open Access Journals (Sweden)
William D. Dupont
2003-01-01
Full Text Available Density distribution sunflower plots are used to display high-density bivariate data. They are useful for data where a conventional scatter plot is difficult to read due to overstriking of the plot symbol. The x-y plane is subdivided into a lattice of regular hexagonal bins of width w specified by the user. The user also specifies the values of l, d, and k that affect the plot as follows. Individual observations are plotted when there are less than l observations per bin as in a conventional scatter plot. Each bin with from l to d observations contains a light sunflower. Other bins contain a dark sunflower. In a light sunflower each petal represents one observation. In a dark sunflower, each petal represents k observations. (A dark sunflower with p petals represents between /2-pk k and /2+pk k observations. The user can control the sizes and colors of the sunflowers. By selecting appropriate colors and sizes for the light and dark sunflowers, plots can be obtained that give both the overall sense of the data density distribution as well as the number of data points in any given region. The use of this graphic is illustrated with data from the Framingham Heart Study. A documented Stata program, called sunflower, is available to draw these graphs. It can be downloaded from the Statistical Software Components archive at http://ideas.repec.org/c/boc/bocode/s430201.html . (Journal of Statistical Software 2003; 8 (3: 1-5. Posted at http://www.jstatsoft.org/index.php?vol=8 .
Aydin, Alhun; Sisman, Altug
2016-03-01
By considering the quantum-mechanically minimum allowable energy interval, we exactly count number of states (NOS) and introduce discrete density of states (DOS) concept for a particle in a box for various dimensions. Expressions for bounded and unbounded continua are analytically recovered from discrete ones. Even though substantial fluctuations prevail in discrete DOS, they're almost completely flattened out after summation or integration operation. It's seen that relative errors of analytical expressions of bounded/unbounded continua rapidly decrease for high NOS values (weak confinement or high energy conditions), while the proposed analytical expressions based on Weyl's conjecture always preserve their lower error characteristic.
Aloisio, R; Di Carlo, G; Galante, A; Grillo, A F
2000-01-01
Lattice formulation of Finite Baryon Density QCD is problematic from computer simulation point of view; it is well known that for light quark masses the reconstructed partition function fails to be positive in a wide region of parameter space. For large bare quark masses, instead, it is possible to obtain more sensible results; problems are still present but restricted to a small region. We present evidence for a saturation transition independent from the gauge coupling $\\beta$ and for a transition line that, starting from the temperature critical point at $\\mu=0$, moves towards smaller $\\beta$ with increasing $\\mu$ as expected from simplified phenomenological arguments.
Density functional theory: Foundations reviewed
Energy Technology Data Exchange (ETDEWEB)
Kryachko, Eugene S., E-mail: eugene.kryachko@ulg.ac.be [Bogolyubov Institute for Theoretical Physics, Kiev, 03680 (Ukraine); Ludeña, Eduardo V., E-mail: popluabe@yahoo.es [Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela, Bolivarian Republic of); Prometheus Program, Senescyt (Ecuador); Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas, GETNano, USFQ, N104-E, Quito (Ecuador); Escuela Politécnica Superior del Litoral, ESPOL, Guayaquil (Ecuador)
2014-11-10
Guided by the above motto (quotation), we review a broad range of issues lying at the foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in our everyday computational study of atoms and molecules, solids and nano-materials, and which lies at the heart of modern many-body computational technologies. The key goal is to demonstrate that there are definitely the ways to improve DFT. We start by considering DFT in the larger context provided by reduced density matrix theory (RDMT) and natural orbital functional theory (NOFT), and examine the implications that N-representability conditions on the second-order reduced density matrix (2-RDM) have not only on RDMT and NOFT but, also, by extension, on the functionals of DFT. This examination is timely in view of the fact that necessary and sufficient N-representability conditions on the 2-RDM have recently been attained. In the second place, we review some problems appearing in the original formulation of the first Hohenberg–Kohn theorem which is still a subject of some controversy. In this vein we recall Lieb’s comment on this proof and the extension to this proof given by Pino et al. (2009), and in this context examine the conditions that must be met in order that the one-to-one correspondence between ground-state densities and external potentials remains valid for finite subspaces (namely, the subspaces where all Kohn–Sham solutions are obtained in practical applications). We also consider the issue of whether the Kohn–Sham equations can be derived from basic principles or whether they are postulated. We examine this problem in relation to ab initio DFT. The possibility of postulating arbitrary Kohn–Sham-type equations, where the effective potential is by definition some arbitrary mixture of local and non-local terms, is discussed. We also deal with the issue of whether there exists a universal functional, or whether one should advocate instead the construction of problem
Piel, Alexander; Arp, Oliver; Menzel, Kristoffer; Klindworth, Markus
2007-11-01
We report on experimental observations of dust density waves in a complex (dusty) plasma under microgravity. The plasma is produced in a radio-frequency parallel-plate discharge (argon, p=15Pa, U=65Vpp). Different sizes of dust particles were used (3.4 μm and 6.4μm diameter). The low-frequency (f 11Hz) dust density waves are naturally unstable modes, which are driven by the ion flow in the plasma. Surprisingly, the wave propagation direction is aligned with the ion flow direction in the bulk plasma but becomes oblique at the boundary of the dust cloud with an inclination of 60^o with respect to the plasma boundary. The experimental results are compared with a kinetic model in the electrostatic approximation [1] and a fluid model [2]. Moreover, the role of dust surface waves is discussed. [1] M. Rosenberg, J. Vac. Sci. Technol. A 14, 631 (1996) [2] A. Piel et al, Phys. Rev. Lett. 97, 205009 (2006)
Energy Technology Data Exchange (ETDEWEB)
Ayala, A.L. [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Inst. de Fisica][Pelotas Univ., RS (Brazil). Inst. de Fisica e Matematica; Ducati, M.B.G. [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Inst. de Fisica; Levin, E.M. [Fermi National Accelerator Lab., Batavia, IL (United States)][Nuclear Physics Inst., St. Petersburg (Russian Federation)
1996-10-01
In this talk we present our detailed study (theory and numbers) on the shadowing corrections to the gluon structure functions for nuclei. Starting from rather controversial information on the nucleon structure function which is originated by the recent HERA data, we develop the Glauber approach for the gluon density in a nucleus based on Mueller formula and estimate the value of the shadowing corrections in this case. Then we calculate the first corrections to the Glauber approach and show that these corrections are big. Based on this practical observation we suggest the new evolution equation which takes into account the shadowing corrections and solve it. We hope to convince you that the new evolution equation gives a good theoretical tool to treat the shadowing corrections for the gluons density in a nucleus and, therefore, it is able to provide the theoretically reliable initial conditions for the time evolution of the nucleus-nucleus cascade. The initial conditions should be fixed both theoretically and phenomenologically before to attack such complicated problems as the mixture of hard and soft processes in nucleus-nucleus interactions at high energy or the theoretically reliable approach to hadron or/and parton cascades for high energy nucleus-nucleus interaction. 35 refs., 24 figs., 1 tab.
McCann, Scott D; Stahl, Shannon S
2015-06-16
Selective oxidation reactions have extraordinary value in organic chemistry, ranging from the conversion of petrochemical feedstocks into industrial chemicals and polymer precursors to the introduction of heteroatom functional groups into pharmaceutical and agrochemical intermediates. Molecular oxygen (O2) would be the ideal oxidant for these transformations. Whereas many commodity-scale oxidations of simple hydrocarbon feedstocks employ O2 as an oxidant, methods for selective oxidation of more complex molecules bearing diverse functional groups are often incompatible with existing aerobic oxidation methods. The latter limitation provides the basis for our interest in the development of new catalytic transformations and the elucidation of mechanistic principles that underlie selective aerobic oxidation reactions. One challenge inherent in such methods is the incommensurate redox stoichiometry associated with the use of O2, a four-electron oxidant, in reactions that achieve two-electron oxidation of organic molecules. This issue is further complicated by the use of first-row transition-metal catalysts, which tend to undergo facile one-electron redox steps. In recent years, we have been investigating Cu-catalyzed aerobic oxidation reactions wherein the complexities just noted are clearly evident. This Account surveys our work in this area, which has emphasized three general classes of reactions: (1) single-electron-transfer reactions for oxidative functionalization of electron-rich substrates, such as arenes and heterocycles; (2) oxidative carbon-heteroatom bond-forming reactions, including C-H oxidations, that proceed via organocopper(III) intermediates; and (3) methods for aerobic oxidation of alcohols and amines that use Cu(II) in combination with an organic redox-active cocatalyst to dehydrogenate the carbon-heteroatom bond. These reaction classes demonstrate three different pathways to achieve two-electron oxidation of organic molecules via the cooperative
Energy Technology Data Exchange (ETDEWEB)
Fleming, Barry D. [School of Chemistry, Monash University, Wellington Rd, Clayton, Victoria 3800 (Australia)], E-mail: barry.fleming@sci.monash.edu.au; Bond, Alan M. [School of Chemistry, Monash University, Wellington Rd, Clayton, Victoria 3800 (Australia)], E-mail: alan.bond@sci.monash.edu.au
2009-04-01
The free-base porphyrin, 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H-porphine (H{sub 2}TMPyP), adsorbs onto a basal-plane graphite electrode. Under DC cyclic voltammetric conditions, the fully protonated dication, [H{sub 4}TMPyP(0)]{sup 2+}, undergoes an apparently close to ideal surface-confined two-electron reduction to the neutral [H{sub 4}TMPyP(-II)] species when the supporting electrolyte consists of aqueous 1 M HCl and 1 M NaCl and coverages are sub-monolayer. The reversible potential calculated from the average of the oxidation and reduction peak potentials is 0.138 {+-} 0.002 V (vs Ag/AgCl, 3 M NaCl) whilst their separation {delta}E{sub p}, approaches 0 mV at slow scan rates, as expected theoretically for an ideal surface-confined electron transfer process. Comparisons of simulated and experimental data imply that the increase in {delta}E{sub p} observed at scan rates above 10 V s{sup -1} is consistent with uncompensated Ohmic IR{sub u} drop effects, and not limitations imposed by electron transfer kinetics. Analysis of fundamental and higher harmonic components derived from large-amplitude sine-wave AC voltammetry is consistent with a very fast electron transfer rate constant, k{sup 0}, in excess of 10{sup 6} s{sup -1} for the overall two-electron process. However, careful comparison with AC theory highlights minor levels of non-ideality not attributable to purely capacitative background or uncompensated resistance effects. These are particularly evident when greater than monolayer surface coverages are employed. It is likely that subtle contributions from heterogeneity in the adsorbed layer and complexities in the reaction mechanism are present in this close to ideal surface-confined process, but they are more readily detected under conditions of large-amplitude Fourier transformed AC cyclic voltammetry than with the conventionally used DC cyclic format.
THE PRODUCTION OF A LOW DIETARY BULK DENSITY CASSAVA
African Journals Online (AJOL)
iya beji
nutrient densities in the porridges, but reduced the viscosity of the gruels. Key words: .... Cassava flour gruels studied in this experiment were prepared in the laboratory by .... International Institute of Tropical Agriculture Annual Report. IITA.
Lin, Yue; Li, Cheng
2012-01-01
Nearest neighbors search is a fundamental problem in various research fields like machine learning, data mining and pattern recognition. Recently, hashing-based approaches, e.g., Locality Sensitive Hashing (LSH), are proved to be effective for scalable high dimensional nearest neighbors search. Many hashing algorithms found their theoretic root in random projection. Since these algorithms generate the hash tables (projections) randomly, a large number of hash tables (i.e., long codewords) are required in order to achieve both high precision and recall. To address this limitation, we propose a novel hashing algorithm called {\\em Density Sensitive Hashing} (DSH) in this paper. DSH can be regarded as an extension of LSH. By exploring the geometric structure of the data, DSH avoids the purely random projections selection and uses those projective functions which best agree with the distribution of the data. Extensive experimental results on real-world data sets have shown that the proposed method achieves better ...
Ducati, M B G
2001-01-01
The dynamics of high partonic density QCD is presented considering, in the double logarithm approximation, the parton recombination mechanism built in the AGL formalism, developed including unitarity corrections for the nucleon as well for nucleus. It is shown that these corrections are under theoretical control. The resulting non linear evolution equation is solved in the asymptotic regime, and a comprehensive phenomenology concerning Deep Inelastic Scattering like $F_2$, $F_L$, $F_2^c$. $\\partial F_2/ \\partial \\ln Q^2$, $\\partial F^A_2/ \\partial \\ln Q^2$, etc, is presented. The connection of our formalism with the DGLAP and BFKL dynamics, and with other perturbative (K) and non-perturbative (MV-JKLW) approaches is analised in detail. The phenomena of saturation due to shadowing corrections and the relevance of this effect in ion physics and heavy quark production is emphasized. The implications to e-RHIC, HERA-A, and LHC physics and some open questions are mentioned.
Oberacker, V E
2015-01-01
In this manuscript we provide an outline of the numerical methods used in implementing the density constrained time-dependent Hartree-Fock (DC-TDHF) method and provide a few examples of its application to nuclear fusion. In this approach, dynamic microscopic calculations are carried out on a three-dimensional lattice and there are no adjustable parameters, the only input is the Skyrme effective NN interaction. After a review of the DC-TDHF theory and the numerical methods, we present results for heavy-ion potentials $V(R)$, coordinate-dependent mass parameters $M(R)$, and precompound excitation energies $E^{*}(R)$ for a variety of heavy-ion reactions. Using fusion barrier penetrabilities, we calculate total fusion cross sections $\\sigma(E_\\mathrm{c.m.})$ for reactions between both stable and neutron-rich nuclei. We also determine capture cross sections for hot fusion reactions leading to the formation of superheavy elements.
Creating steep density profile with a separatrix
Ogawa, Shun; Vasiliev, Alexei; Garbet, Xavier
2016-01-01
The mesoscopic properties of a plasma in a cylindrical magnetic field are investigated from the view point of test-particle dynamics. When the system has enough time and spatial symmetries, a Hamiltonian of a test particle is completely integrable and can be reduced to a single degree of freedom Hamiltonian for each initial state. The reduced Hamiltonian sometimes has an unstable fixed point (saddle point) and a separatrix. Using a maximum entropy principle we compute dynamically compatible equilibrium states of the one particle density function of these systems and discuss how the unstable fixed points affect the density profile or a local pressure gradient, and are able to create a so called internal transport barrier.
Bone Densitometry (Bone Density Scan)
... News Physician Resources Professions Site Index A-Z Bone Densitometry (DEXA) Bone densitometry, also called dual-energy ... limitations of DEXA Bone Densitometry? What is a Bone Density Scan (DEXA)? Bone density scanning, also called ...
High-density carbon ablator ignition path with low-density gas-filled rugby hohlraum
Amendt, Peter; Ho, Darwin D.; Jones, Ogden S.
2015-04-01
A recent low gas-fill density (0.6 mg/cc 4He) cylindrical hohlraum experiment on the National Ignition Facility has shown high laser-coupling efficiency (>96%), reduced phenomenological laser drive corrections, and improved high-density carbon capsule implosion symmetry [Jones et al., Bull. Am. Phys. Soc. 59(15), 66 (2014)]. In this Letter, an ignition design using a large rugby-shaped hohlraum [Amendt et al., Phys. Plasmas 21, 112703 (2014)] for high energetics efficiency and symmetry control with the same low gas-fill density (0.6 mg/cc 4He) is developed as a potentially robust platform for demonstrating thermonuclear burn. The companion high-density carbon capsule for this hohlraum design is driven by an adiabat-shaped [Betti et al., Phys. Plasmas 9, 2277 (2002)] 4-shock drive profile for robust high gain (>10) 1-D ignition performance and large margin to 2-D perturbation growth.
High-density carbon ablator ignition path with low-density gas-filled rugby hohlraum
Energy Technology Data Exchange (ETDEWEB)
Amendt, Peter; Ho, Darwin D.; Jones, Ogden S. [Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)
2015-04-15
A recent low gas-fill density (0.6 mg/cc {sup 4}He) cylindrical hohlraum experiment on the National Ignition Facility has shown high laser-coupling efficiency (>96%), reduced phenomenological laser drive corrections, and improved high-density carbon capsule implosion symmetry [Jones et al., Bull. Am. Phys. Soc. 59(15), 66 (2014)]. In this Letter, an ignition design using a large rugby-shaped hohlraum [Amendt et al., Phys. Plasmas 21, 112703 (2014)] for high energetics efficiency and symmetry control with the same low gas-fill density (0.6 mg/cc {sup 4}He) is developed as a potentially robust platform for demonstrating thermonuclear burn. The companion high-density carbon capsule for this hohlraum design is driven by an adiabat-shaped [Betti et al., Phys. Plasmas 9, 2277 (2002)] 4-shock drive profile for robust high gain (>10) 1-D ignition performance and large margin to 2-D perturbation growth.
Minimum degree and density of binary sequences
DEFF Research Database (Denmark)
Brandt, Stephan; Müttel, J.; Rautenbach, D.
2010-01-01
For d,k∈N with k ≤ 2d, let g(d,k) denote the infimum density of binary sequences (x)∈{0,1} which satisfy the minimum degree condition σ(x+) ≥ k for all i∈Z with xi=1. We reduce the problem of computing g(d,k) to a combinatorial problem related to the generalized k-girth of a graph G which...
Does the Internet Reduce Corruption?
DEFF Research Database (Denmark)
Andersen, Thomas Barnebeck; Bentzen, Jeanet Sinding; Dalgaard, Carl-Johan Lars
2011-01-01
We test the hypothesis that the Internet is a useful technology for controlling corruption. In order to do so, we develop a novel identification strategy for Internet diffusion. Power disruptions damage digital equipment, which increases the user cost of IT capital, and thus lowers the speed...... and a large cross section of countries. Empirically, lightning density is a strong instrument for Internet diffusion and our IV estimates suggest that the emergence of the Internet has served to reduce the extent of corruption across U.S. states and across the world....
Earth's density flattening and hypothesis of latitudinal normal density
Institute of Scientific and Technical Information of China (English)
无
2001-01-01
In this paper, the definition of latitudinal density and density flattening of the level ellipsoid is given, and integral formulas of latitudinal density for pole gravity and equator gravity are derived. According to the pole gravity condition and equator gravity condition for the level ellipsoid, latitudinal density distribution function of the level ellipsoid is obtained. It is proved mathematically that latitudinal density of the earth's equator is larger than that of the pole, the earth's density flat-tening calculated preliminarily is 1/322, and hypothesis of the earth's latitudinal normal density is further proposed, so that theoretical preparation for studying the forming cause of the earth gravity in problems such as continent drift, mantle convection, and submarine extension is made well.
Bone Densitometry (Bone Density Scan)
... of DXA Bone Densitometry? What is a Bone Density Scan (DXA)? Bone density scanning, also called dual-energy x-ray absorptiometry ( ... is today's established standard for measuring bone mineral density (BMD). An x-ray (radiograph) is a noninvasive ...
Institute of Scientific and Technical Information of China (English)
Jinpeng YANG
2009-01-01
The NO2 density error retrieved by the traditional method of differential optical absorption spectroscopy (DOAS) was analyzed. The technique for reducing the error is proposed and used to obtain the NO2 density of Chengdu through DOAS.
Institute of Scientific and Technical Information of China (English)
田甜; 徐予; 夏长伟; 张新雨
2016-01-01
Objective To observe the long - term relationship between levels of low - density lipoprotein cholesterol and post - discharge mortality among elderly patients hospitalized for heart failure with reduced ejection fraction(HFrEF). Methods This study was a single - center retrospective study. A total of 340 elderly HFrEF patients were included from August of 2007 to February of 2012. The cohort was divided into tertiles according to LDL - C levels:the low LDL - C level group(LDL - C≤2. 2667 mmol/ L),the moderate LDL - C level group( LDL - C 2. 873 3 mmol/ L ≤ )and the high LDL - C level group(LDL - C ﹥2. 873 3 mmol/ L). All - cause mortalities were compared. The impact of the different levels of LDL - C on all - cause mortality was analyzed by using multiariable Cox proportional hazards regression model. Results There were 116 all - cause deaths. All - cause mortality in the high LDL - C level group(23. 89%) was significantly lower than the moderate LDL - C level group( 36. 09%)and the low LDL - C level group( 43. 36%). Kaplan - Meier curves showed the all - cause mortality was lower in the high LDL - C level group than in the other two groups. According to the Cox proportional hazards regression model,the patients in the low LDL - C level group had a hazard ratio of all - cause death of 2. 135(95%CI:1. 311 ~3. 477,P = 0. 002)compared to those with high LDL - C level. Conclusion The high LDL - C levels were associated with a reduced post - discharge mortality among elderly patients hospitalized for HFrEF.%目的：研究血清低密度脂蛋白胆固醇（LDL - C）水平对老年住院射血分数降低性心力衰竭（HFrEF）患者长期预后的影响。方法本研究为单中心回顾性研究。选取2007年8月至2012年2月于郑州大学人民医院住院治疗的不同病因的340例老年 HFrEF 患者，依据血清 LDL - C 水平分为3组：低水平 LDL - C 组（LDL - C≤2.2667 mmol/ L），中等水平 LDL - C 组（LDL - C≤2.8733 mmol/ L
Carbon nanotube growth density control
Delzeit, Lance D. (Inventor); Schipper, John F. (Inventor)
2010-01-01
Method and system for combined coarse scale control and fine scale control of growth density of a carbon nanotube (CNT) array on a substrate, using a selected electrical field adjacent to a substrate surface for coarse scale density control (by one or more orders of magnitude) and a selected CNT growth temperature range for fine scale density control (by multiplicative factors of less than an order of magnitude) of CNT growth density. Two spaced apart regions on a substrate may have different CNT growth densities and/or may use different feed gases for CNT growth.
Jin, Zhongming; Li, Cheng; Lin, Yue; Cai, Deng
2014-08-01
Nearest neighbor search is a fundamental problem in various research fields like machine learning, data mining and pattern recognition. Recently, hashing-based approaches, for example, locality sensitive hashing (LSH), are proved to be effective for scalable high dimensional nearest neighbor search. Many hashing algorithms found their theoretic root in random projection. Since these algorithms generate the hash tables (projections) randomly, a large number of hash tables (i.e., long codewords) are required in order to achieve both high precision and recall. To address this limitation, we propose a novel hashing algorithm called density sensitive hashing (DSH) in this paper. DSH can be regarded as an extension of LSH. By exploring the geometric structure of the data, DSH avoids the purely random projections selection and uses those projective functions which best agree with the distribution of the data. Extensive experimental results on real-world data sets have shown that the proposed method achieves better performance compared to the state-of-the-art hashing approaches.
Generating random density matrices
Zyczkowski, Karol; Nechita, Ion; Collins, Benoit
2010-01-01
We study various methods to generate ensembles of quantum density matrices of a fixed size N and analyze the corresponding probability distributions P(x), where x denotes the rescaled eigenvalue, x=N\\lambda. Taking a random pure state of a two-partite system and performing the partial trace over one subsystem one obtains a mixed state represented by a Wishart--like matrix W=GG^{\\dagger}, distributed according to the induced measure and characterized asymptotically, as N -> \\infty, by the Marchenko-Pastur distribution. Superposition of k random maximally entangled states leads to another family of explicitly derived distributions, describing singular values of the sum of k independent random unitaries. Taking a larger system composed of 2s particles, constructing $s$ random bi-partite states, performing the measurement into a product of s-1 maximally entangled states and performing the partial trace over the remaining subsystem we arrive at a random state characterized by the Fuss-Catalan distribution of order...
Accurate ab initio spin densities
Boguslawski, Katharina; Legeza, Örs; Reiher, Markus
2012-01-01
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys. 2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CA...
Impact of density information on Rayleigh surface wave inversion results
Ivanov, Julian; Tsoflias, Georgios; Miller, Richard D.; Peterie, Shelby; Morton, Sarah; Xia, Jianghai
2016-12-01
We assessed the impact of density on the estimation of inverted shear-wave velocity (Vs) using the multi-channel analysis of surface waves (MASW) method. We considered the forward modeling theory, evaluated model sensitivity, and tested the effect of density information on the inversion of seismic data acquired in the Arctic. Theoretical review, numerical modeling and inversion of modeled and real data indicated that the density ratios between layers, not the actual density values, impact the determination of surface-wave phase velocities. Application on real data compared surface-wave inversion results using: a) constant density, the most common approach in practice, b) indirect density estimates derived from refraction compressional-wave velocity observations, and c) from direct density measurements in a borehole. The use of indirect density estimates reduced the final shear-wave velocity (Vs) results typically by 6-7% and the use of densities from a borehole reduced the final Vs estimates by 10-11% compared to those from assumed constant density. In addition to the improved absolute Vs accuracy, the resulting overall Vs changes were unevenly distributed laterally when viewed on a 2-D section leading to an overall Vs model structure that was more representative of the subsurface environment. It was observed that the use of constant density instead of increasing density with depth not only can lead to Vs overestimation but it can also create inaccurate model structures, such as a low-velocity layer. Thus, optimal Vs estimations can be best achieved using field estimates of subsurface density ratios.
DEFF Research Database (Denmark)
Johansen, Søren
2008-01-01
The reduced rank regression model is a multivariate regression model with a coefficient matrix with reduced rank. The reduced rank regression algorithm is an estimation procedure, which estimates the reduced rank regression model. It is related to canonical correlations and involves calculating e...
Institute of Scientific and Technical Information of China (English)
祁家能
2012-01-01
After going through the rising,developing and perfecting stages,the development of electronic reading rooms in college libraries now faces many new difficulties.So it is necessary to reconsider and reform the construction of the electronic reading room.It is advised to divide two electronic reading rooms into three areas which can offer free service,information retrieval service and special service respectively,so as to implement three kinds of management modes to meet the demands of different readers.The method is helpful to solve the development dilemma of the electronic reading rooms and give full play to the resources and facilities of the library.%高校图书馆电子阅览室从兴起、快速发展、成熟完善,到现在面临的诸多困境,促使我们对电子阅览室的建设要重新认识和进行理念创新。应该把两个电子阅览室分成辅助教学及读者自主学习区,信息检索学习区和个性化特色服务区三个区域,实行三种管理模式,满足不同读者的需求,走出电子阅览室发展的困境,使图书馆资源和设备发挥最大作用。
Institute of Scientific and Technical Information of China (English)
黄晓菁; 江立生; 徐瑾; 何奔; 陈颖敏
2012-01-01
目的 研究氧化型低密度脂蛋白(ox-LDL)对巨噬细胞吞噬清除凋亡细胞的作用及其机制.方法 RAW264.7小鼠巨噬细胞随机分为对照组(无血清的DMEM培养液)、10 μg/mL ox-LDL组(10 μg/mL ox-LDL无血清DMEM培养液)和20 μg/mLox-LDL组(20 μg/mL ox-LDL无血清DMEM培养液),采用紫外光照射诱导RA W264.7小鼠巨噬细胞发生凋亡,流式细胞分析法检测RAW264.7小鼠巨噬细胞对凋亡细胞的吞噬指数,Western blotting和Real-Time PCR技术分别检测促吞噬受体MerTK蛋白和mRNA表达的变化.结果 ①孵育24h后,10 μg/mL ox-LDL组和20 μg/mL ox-LDL组吞噬指数分别较对照组下降(4.7±2.8)％和(12.6±2.2)％,20μg/mL ox-LDL组显著小于对照组和10 μg/mL ox-LDL组(P＜0.05).②孵育24 h后,10μg/mLox-LDL组和20 μg/mL ox-LDL.组MerTK蛋白表达灰度值分别较对照组下降(20.0±16.5)％和(47.0±15.4)％,20 μg/mLox-LDL组显著小于对照组(P＜0.05).③孵育12h后,10 μg/mL ox-L.DL.组和20 μg/mL ox-LDL组MerTK mRNA相对表达量分别较对照组减少(33.0±17.5)％和(60.0±10.0)％,10 μg/mL ox-LDL组和20 μg/mL ox-LDL组均显著小于对照组(p均＜0.05).结论 ox-LDL可抑制巨噬细胞对凋亡细胞的吞噬功能,其机制与抑制促吞噬受体MerTK的表达有关,这也可能是ox-LDL致动脉粥样硬化斑块不稳定和进展的机制之一.%Objective To investigate the effect and mechanism of macrophage phagocytosis of apoptotic cells (efferocytosis) treated by oxidized low-density lipoprotein (ox-LDL). Methods RAW264. 7 murine macrophages were randomly divided into control group (treated by serum-free DMEM culture medium), 10 μg/mL ox-LDL group (treated by 10 μg/mL ox-LDL serum-free DMEM culture medium) and 20 μg/mL ox-LDL group (treated by 20 μg/mL ox-LDL serum-free DMEM culture medium). RAW264.7 murine macrophage apoptosis was induced by ultraviolet radiation, phagocytic index of RAW264. 7 macrophages of apoptotic cells was determined by
Propulsion Physics Using the Chameleon Density Model
Robertson, Glen A.
2011-01-01
To grow as a space faring race, future spaceflight systems will require a new theory of propulsion. Specifically one that does not require mass ejection without limiting the high thrust necessary to accelerate within or beyond our solar system and return within a normal work period or lifetime. The Chameleon Density Model (CDM) is one such model that could provide new paths in propulsion toward this end. The CDM is based on Chameleon Cosmology a dark matter theory; introduced by Khrouy and Weltman in 2004. Chameleon as it is hidden within known physics, where the Chameleon field represents a scalar field within and about an object; even in the vacuum. The CDM relates to density changes in the Chameleon field, where the density changes are related to matter accelerations within and about an object. These density changes in turn change how an object couples to its environment. Whereby, thrust is achieved by causing a differential in the environmental coupling about an object. As a demonstration to show that the CDM fits within known propulsion physics, this paper uses the model to estimate the thrust from a solid rocket motor. Under the CDM, a solid rocket constitutes a two body system, i.e., the changing density of the rocket and the changing density in the nozzle arising from the accelerated mass. Whereby, the interactions between these systems cause a differential coupling to the local gravity environment of the earth. It is shown that the resulting differential in coupling produces a calculated value for the thrust near equivalent to the conventional thrust model used in Sutton and Ross, Rocket Propulsion Elements. Even though imbedded in the equations are the Universe energy scale factor, the reduced Planck mass and the Planck length, which relates the large Universe scale to the subatomic scale.
Li, Songze; Maddah-Ali, Mohammad Ali; Avestimehr, A. Salman
2015-01-01
MapReduce is a commonly used framework for executing data-intensive jobs on distributed server clusters. We introduce a variant implementation of MapReduce, namely "Coded MapReduce", to substantially reduce the inter-server communication load for the shuffling phase of MapReduce, and thus accelerating its execution. The proposed Coded MapReduce exploits the repetitive mapping of data blocks at different servers to create coding opportunities in the shuffling phase to exchange (key,value) pair...
Decreasing seagrass density negatively influences associated fauna.
McCloskey, Rosemary M; Unsworth, Richard K F
2015-01-01
Seagrass meadows globally are disappearing at a rapid rate with physical disturbances being one of the major drivers of this habitat loss. Disturbance of seagrass can lead to fragmentation, a reduction in shoot density, canopy height and coverage, and potentially permanent loss of habitat. Despite being such a widespread issue, knowledge of how such small scale change affects the spatial distribution and abundances of motile fauna remains limited. The present study investigated fish and macro faunal community response patterns to a range of habitat variables (shoot length, cover and density), including individual species habitat preferences within a disturbed and patchy intertidal seagrass meadow. Multivariate analysis showed a measurable effect of variable seagrass cover on the abundance and distribution of the fauna, with species specific preferences to both high and low seagrass cover seagrass. The faunal community composition varied significantly with increasing/decreasing cover. The faunal species composition of low cover seagrass was more similar to sandy control plots than to higher cover seagrass. Shannon Wiener Diversity (H') and species richness was significantly higher in high cover seagrass than in low cover seagrass, indicating increasing habitat value as density increases. The results of this study underline how the impacts of small scale disturbances from factors such as anchor damage, boat moorings and intertidal vehicle use on seagrass meadows that reduce shoot density and cover can impact upon associated fauna. These impacts have negative consequences for the delivery of ecosystem services such as the provision of nursery habitat.
Shen, Mingkui; Jiang, Honghui; Luo, Ming; Wang, Wengang; Li, Ning; Wang, Lulu; Xia, Lei
2017-08-02
The correlation between implant density and deformity correction has not yet led to a precise conclusion in adolescent idiopathic scoliosis (AIS). The aim of this study was to evaluate the effects of low density (LD) and high density (HD) pedicle screw instrumentation in terms of the clinical, radiological and Scoliosis Research Society (SRS)-22 outcomes in Lenke 1 AIS. We retrospectively reviewed 62 consecutive Lenke 1 AIS patients who underwent posterior spinal arthrodesis using all-pedicle screw instrumentation with a minimum follow-up of 24 months. The implant density was defined as the number of screws per spinal level fused. Patients were then divided into two groups according to the average implant density for the entire study. The LD group (n = 28) had fewer than 1.61 screws per level, while the HD group (n = 34) had more than 1.61 screws per level. The radiographs were analysed preoperatively, postoperatively and at final follow-up. The perioperative and SRS-22 outcomes were also assessed. Independent sample t tests were used between the two groups. Comparisons between the two groups showed no significant differences in the correction of the main thoracic curve and thoracic kyphosis, blood transfusion, hospital stay, and SRS-22 scores. Compared with the HD group, there was a decreased operating time (278.4 vs. 331.0 min, p = 0.004) and decreased blood loss (823.6 vs. 1010.9 ml, p = 0.048), pedicle screws needed (15.1 vs. 19.6, p density and high density pedicle screw instrumentation achieved satisfactory deformity correction in Lenke 1 AIS patients. However, the operating time and blood loss were reduced, and the implant costs were decreased with the use of low screw density constructs.
Novel density-based and hierarchical density-based clustering algorithms for uncertain data.
Zhang, Xianchao; Liu, Han; Zhang, Xiaotong
2017-09-01
Uncertain data has posed a great challenge to traditional clustering algorithms. Recently, several algorithms have been proposed for clustering uncertain data, and among them density-based techniques seem promising for handling data uncertainty. However, some issues like losing uncertain information, high time complexity and nonadaptive threshold have not been addressed well in the previous density-based algorithm FDBSCAN and hierarchical density-based algorithm FOPTICS. In this paper, we firstly propose a novel density-based algorithm PDBSCAN, which improves the previous FDBSCAN from the following aspects: (1) it employs a more accurate method to compute the probability that the distance between two uncertain objects is less than or equal to a boundary value, instead of the sampling-based method in FDBSCAN; (2) it introduces new definitions of probability neighborhood, support degree, core object probability, direct reachability probability, thus reducing the complexity and solving the issue of nonadaptive threshold (for core object judgement) in FDBSCAN. Then, we modify the algorithm PDBSCAN to an improved version (PDBSCANi), by using a better cluster assignment strategy to ensure that every object will be assigned to the most appropriate cluster, thus solving the issue of nonadaptive threshold (for direct density reachability judgement) in FDBSCAN. Furthermore, as PDBSCAN and PDBSCANi have difficulties for clustering uncertain data with non-uniform cluster density, we propose a novel hierarchical density-based algorithm POPTICS by extending the definitions of PDBSCAN, adding new definitions of fuzzy core distance and fuzzy reachability distance, and employing a new clustering framework. POPTICS can reveal the cluster structures of the datasets with different local densities in different regions better than PDBSCAN and PDBSCANi, and it addresses the issues in FOPTICS. Experimental results demonstrate the superiority of our proposed algorithms over the existing