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Sample records for lee-yang-parr correlation density

  1. Investigation into the properties of physical chemistry of methane series by density functional theory

    CERN Document Server

    LuChunHai; Liao Jun Sheng; Sun Ying; WangXiaoLin

    2002-01-01

    The density functional theory method using B3' exchange and Lee-Yang-Parr's correlation function (B3LYP) with 6-31G** basis set were used to study and optimize equilibrium structure and fundamental vibrational frequencies in the equilibrium for CH4, CH3D, CH2D2, CHD3 and CD4. The relative result error from 1.1% to 6.3% were obtained between the calculation and the observation values of fundamental vibrational frequencies. After scaled, the relative result error is between 0.1% and - 2.9%. This method is used to study period properties of methane that some hydrogen atoms are replaced by tritium atoms. Following deuterium or tritium atom number rising in methane, entropy increases, but zero-point vibrational energy, heat capacity and enthalpy reduces

  2. A second-order unconstrained optimization method for canonical-ensemble density-functional methods

    Science.gov (United States)

    Nygaard, Cecilie R.; Olsen, Jeppe

    2013-03-01

    A second order converging method of ensemble optimization (SOEO) in the framework of Kohn-Sham Density-Functional Theory is presented, where the energy is minimized with respect to an ensemble density matrix. It is general in the sense that the number of fractionally occupied orbitals is not predefined, but rather it is optimized by the algorithm. SOEO is a second order Newton-Raphson method of optimization, where both the form of the orbitals and the occupation numbers are optimized simultaneously. To keep the occupation numbers between zero and two, a set of occupation angles is defined, from which the occupation numbers are expressed as trigonometric functions. The total number of electrons is controlled by a built-in second order restriction of the Newton-Raphson equations, which can be deactivated in the case of a grand-canonical ensemble (where the total number of electrons is allowed to change). To test the optimization method, dissociation curves for diatomic carbon are produced using different functionals for the exchange-correlation energy. These curves show that SOEO favors symmetry broken pure-state solutions when using functionals with exact exchange such as Hartree-Fock and Becke three-parameter Lee-Yang-Parr. This is explained by an unphysical contribution to the exact exchange energy from interactions between fractional occupations. For functionals without exact exchange, such as local density approximation or Becke Lee-Yang-Parr, ensemble solutions are favored at interatomic distances larger than the equilibrium distance. Calculations on the chromium dimer are also discussed. They show that SOEO is able to converge to ensemble solutions for systems that are more complicated than diatomic carbon.

  3. A study of electron momentum density distribution in Al2O3 ceramic

    Science.gov (United States)

    Vyas, V.; Kumar, R.; Mishra, M. C.; Sharma, G.; Sharma, B. K.

    2011-08-01

    A study of electron momentum density distribution in α-Al2O3 ceramic using Compton spectroscopy is presented in this work. Measurements have been carried out using 59.54 keV gamma-rays emanating from an Am241 source. Calculations have been performed on the basis of the ab-initio linear combination of atomic orbitals (LCAO) method embodied in the CRYSTAL code. The correlation scheme proposed by Perdew-Burke-Ernzerhof was adopted. The exchange was treated following the Becke scheme. The Hartree-Fock and hybrid schemes were also applied to the compound. All the schemes yielded results that are in good agreement with the measurements. The agreement with experiment is, however, better with the hybrid B3LYP (Lee-Yang-Parr) scheme. Ionic model calculations for a number of configurations of (Al+x)2(O-2x/3)3 (2.75<=x<=3 in steps of 0.125) were also performed utilizing free atom profiles. The ionic model suggests transfer of 2.875 electrons from the valence sp state of Al to the p state of O.

  4. A study of electron momentum density distribution in Al{sub 2}O{sub 3} ceramic

    Energy Technology Data Exchange (ETDEWEB)

    Vyas, V; Sharma, G [Department of Physics, Banasthali University, Banasthali-304022 (India); Kumar, R; Mishra, M C; Sharma, B K, E-mail: gsphysics@gmail.com [Department of Physics, University of Rajasthan, Jaipur-302004 (India)

    2011-08-01

    A study of electron momentum density distribution in {alpha}-Al{sub 2}O{sub 3} ceramic using Compton spectroscopy is presented in this work. Measurements have been carried out using 59.54 keV gamma-rays emanating from an Am{sup 241} source. Calculations have been performed on the basis of the ab-initio linear combination of atomic orbitals (LCAO) method embodied in the CRYSTAL code. The correlation scheme proposed by Perdew-Burke-Ernzerhof was adopted. The exchange was treated following the Becke scheme. The Hartree-Fock and hybrid schemes were also applied to the compound. All the schemes yielded results that are in good agreement with the measurements. The agreement with experiment is, however, better with the hybrid B3LYP (Lee-Yang-Parr) scheme. Ionic model calculations for a number of configurations of (Al{sup +x}){sub 2}(O{sup -2x/3}){sub 3} (2.75{<=}x{<=}3 in steps of 0.125) were also performed utilizing free atom profiles. The ionic model suggests transfer of 2.875 electrons from the valence sp state of Al to the p state of O.

  5. Towards improved local hybrid functionals by calibration of exchange-energy densities

    International Nuclear Information System (INIS)

    Arbuznikov, Alexei V.; Kaupp, Martin

    2014-01-01

    A new approach for the calibration of (semi-)local and exact exchange-energy densities in the context of local hybrid functionals is reported. The calibration functions are derived from only the electron density and its spatial derivatives, avoiding spatial derivatives of the exact-exchange energy density or other computationally unfavorable contributions. The calibration functions fulfill the seven more important out of nine known exact constraints. It is shown that calibration improves substantially the definition of a non-dynamical correlation energy term for generalized gradient approximation (GGA)-based local hybrids. Moreover, gauge artifacts in the potential-energy curves of noble-gas dimers may be corrected by calibration. The developed calibration functions are then evaluated for a large range of energy-related properties (atomization energies, reaction barriers, ionization potentials, electron affinities, and total atomic energies) of three sets of local hybrids, using a simple one-parameter local-mixing. The functionals are based on (a) local spin-density approximation (LSDA) or (b) Perdew-Burke-Ernzerhof (PBE) exchange and correlation, and on (c) Becke-88 (B88) exchange and Lee-Yang-Parr (LYP) correlation. While the uncalibrated GGA-based functionals usually provide very poor thermochemical data, calibration allows a dramatic improvement, accompanied by only a small deterioration of reaction barriers. In particular, an optimized BLYP-based local-hybrid functional has been found that is a substantial improvement over the underlying global hybrids, as well as over previously reported LSDA-based local hybrids. It is expected that the present calibration approach will pave the way towards new generations of more accurate hyper-GGA functionals based on a local mixing of exchange-energy densities

  6. Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals.

    Science.gov (United States)

    Peralta, Juan E; Melo, Juan I

    2010-06-08

    We investigate the effect of Hartree-Fock range-separation on the calculation of magnetic exchange couplings in a set of nine bimetallic transition-metal complexes containing 3d elements (V, Cr, Mn, and Cu). To this end, we have compared magnetic exchange couplings calculated as self-consistent energy differences using two global hybrid functionals, B3LYP (Becke 3-parameter exchange and Lee-Yang-Parr correlation) and PBEh (hybrid Perdew-Burke-Ernzerhof) with the short-range separated HSE (Heyd-Scuseria-Ernzerhof) and the long-range corrected LC-ωPBE. Our results show that, although there is no clear superiority of any of these functionals when compared with experimental data, the LC-ωPBE provides a better description of the magnetization on the metallic centers, yielding self-consistent solutions that mimic more closely a Heisenberg-like behavior.

  7. Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems.

    Science.gov (United States)

    Kishi, Ryohei; Bonness, Sean; Yoneda, Kyohei; Takahashi, Hideaki; Nakano, Masayoshi; Botek, Edith; Champagne, Benoît; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Tsuneda, Takao

    2010-03-07

    Within the spin-unrestricted density functional theory (DFT) the long-range correction (LC) scheme combined with the Becke-Lee-Yang-Parr exchange-correlation functional, referred to as LC-UBLYP method, has been applied to the calculation of the second hyperpolarizability (gamma) of open-shell singlet diradical systems of increasing complexity and has demonstrated good performance: (i) for the simplest H(2) dissociation model, the gamma values calculated by the LC-UBLYP method significantly overshoot the full configuration interaction result but reproduce qualitatively the evolution of gamma as a function of the diradical character, (ii) for small singlet diradical 1,3-dipole systems, the diradical character dependence of gamma determined by the UCCSD and UCCSD(T) reference methods is reproduced semiquantitatively by the LC-UBLYP method except in the small diradical character region, where the spin-unrestricted solutions coincide with spin-restricted solutions, (iii) the LC-UBLYP method also closely reproduces the UCCSD(T) results on the diradical character dependence of gamma of the p-quinodimethane model system, particularly in the intermediate and large diradical character regions, whereas it shows an abrupt change for a diradical character (y) close to 0.2 originating from the triplet instability, (iv) the reliability of LC-UBLYP to reproduce reference coupled cluster results on open-shell singlet systems with intermediate and large diradical characters has also been substantiated in the case of gamma of 1,4-bis-(imidazol-2-ylidene)-cyclohexa-2,5-diene (BI2Y), then (v), for real systems built from a pair of phenalenyl radicals separated by a conjugated linker, the LC-UBLYP results have been found to closely match the UBHandHLYP values-which, for small systems are in good agreement with those obtained using correlated molecular orbital methods-whereas the UB3LYP results can be much different. These results are not only important from the viewpoint of an efficient

  8. A Density Functional Theory and ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals.

    Science.gov (United States)

    Khanniche, Sarah; Louis, Florent; Cantrel, Laurent; Černušák, Ivan

    2016-03-17

    To get an insight into the possible reactivity between iodine oxides and CO, a first step was to study the thermochemical properties and kinetic parameters of the reaction between IO and CO using theoretical chemistry tools. All stationary points involved were optimized using the Becke's three-parameter hybrid exchange functional coupled with the Lee-Yang-Parr nonlocal correlation functional (B3LYP) and the Møller-Plesset second-order perturbation theory (MP2). Single-point energy calculations were performed using the coupled cluster theory with the iterative inclusion of singles and doubles and the perturbative estimation for triple excitations (CCSD(T)) and the aug-cc-pVnZ (n = T, Q, and 5) basis sets on geometries previously optimized at the aug-cc-pVTZ level. The energetics was then recalculated using the one-component DK-CCSD(T) approach with the relativistic ANO basis sets. The spin-orbit coupling for the iodine containing species was calculated a posteriori using the restricted active space state interaction method in conjunction with the multiconfigurational perturbation theory (CASPT2/RASSI) employing the complete active space (CASSCF) wave function as the reference. The CCSD(T) energies were also corrected for BSSE for molecular complexes and refined with the extrapolation to CBS limit while the DK-CCSD(T) values were refined with the extrapolation to FCI. The exploration of the potential energy surface revealed a two-steps mechanism with a trans and a cis pathway. The rate constants for the direct and complex mechanism were computed as a function of temperature (250-2500 K) using the canonical transition state theory. The three-parameter Arrhenius expressions obtained for the direct and indirect mechanism at the DK-CCSD(T)-cf level of theory is 1.49 × 10(-17) × T(1.77) exp(-47.4 (kJ mol(-1))/RT).

  9. Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics

    Science.gov (United States)

    Bouzid, Assil; Ori, Guido; Boero, Mauro; Lampin, Evelyne; Massobrio, Carlo

    2017-12-01

    The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement with experimental structural findings for the topology of glassy GST. To this end, we take full advantage of a thoughtful, well established choice of the exchange-correlation (XC) functional (Becke-Lee-Yang-Parr, BLYP), combined with appropriate options for the nonlocal part in the pseudopotential construction for Ge. Results obtained by using the Perdew-Burke-Ernzerhof (PBE) XC functional and a similar strategy for the Ge pseudopotential constructions are also presented, since they are very valuable and worthy of consideration. The atomic structure of glassy GST is characterized by Ge atoms lying in a predominant tetrahedral network, albeit a non-negligible fraction of Ge atoms are also found in defective octahedra.

  10. Potential energy surface of the reaction of imidazole with peroxynitrite: Density functional theory study

    Science.gov (United States)

    Gogonea, Valentin

    This article presents a theoretical investigation of the reaction mechanism of imidazole nitration by peroxynitrite using density functional theory calculations. Understanding this reaction mechanism will help in elucidating the mechanism of guanine nitration by peroxynitrite, which is one of the assumed chemical pathways for damaging DNA in cells. This work focuses on the analysis of the potential energy surface (PES) for this reaction in the gas phase. Calculations were carried out using Hartree-Fock (HF) and density functional theory (DFT) Hamiltonians with double-zeta basis sets ranging from 6-31G(d) to 6-31++G(d,p), and the triple-zeta basis set 6-311G(d). The computational results reveal that the reaction of imidazole with peroxynitrite in gas phase produces the following species: (i) hydroxide ion and 2-nitroimidazole, (ii) hydrogen superoxide ion and 2-nitrosoimidazole, and (iii) water and 2-nitroimidazolide. The rate-determining step is the formation of a short-lived intermediate in which the imidazole C2 carbon is covalently bonded to peroxynitrite nitrogen. Three short-lived intermediates were found in the reaction path. These intermediates are involved in a proton-hopping transport from C2 carbon to the terminal oxygen of the OO moiety of peroxynitrite via the nitroso (ON) oxygen. Both HF and DFT calculations (using the Becke3-Lee-Yang-Parr functional) lead to similar reaction paths for proton transport, but the landscape details of the PES for HF and DFT calculations differ. This investigation shows that the reaction of imidazole with peroxynitrite produces essentially the same types of products (nitro- and nitroso-) as observed experimentally in the reaction of guanine with peroxynitrite, which makes the former reaction a good model to study by computation the essential characteristics of the latter reaction. Nevertheless, the computationally determined activation energy for imidazole nitration by peroxynitrite in the gas phase is 84.1 kcal

  11. Short time behaviour of density correlation functions

    NARCIS (Netherlands)

    Konijnendijk, H.H.U.

    1977-01-01

    In this thesis the dynamical behaviour of the atoms in a fluid or gas is studied with time dependent correlation functions as the density-density correlation function and the velocity autocorrelation function. Theoretically it is not possible to calculate these correlation functions exactly for the

  12. Locality of correlation in density functional theory.

    Science.gov (United States)

    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.

  13. correlation between maximum dry density and cohesion

    African Journals Online (AJOL)

    HOD

    represents maximum dry density, signifies plastic limit and is liquid limit. Researchers [6, 7] estimate compaction parameters. Aside from the correlation existing between compaction parameters and other physical quantities there are some other correlations that have been investigated by other researchers. The well-known.

  14. Isobaric-isothermal Monte Carlo simulations from first principles: Application to liquid water at ambient conditions

    Energy Technology Data Exchange (ETDEWEB)

    McGrath, M; Siepmann, J I; Kuo, I W; Mundy, C J; VandeVondele, J; Hutter, J; Mohamed, F; Krack, M

    2004-12-02

    A series of first principles Monte Carlo simulations in the isobaric-isothermal ensemble were carried out for liquid water at ambient conditions (T = 298 K and p = 1 atm). The Becke-Lee-Yang-Parr (BLYP) exchange and correlation energy functionals and norm-conserving Goedecker-Teter-Hutter (GTH) pseudopotentials were employed with the CP2K simulation package to examine systems consisting of 64 water molecules. The fluctuations in the system volume encountered in simulations in the isobaric-isothermal ensemble requires a reconsideration of the suitability of the typical charge density cutoff and the regular grid generation method previously used for the computation of the electrostatic energy in first principles simulations in the microcanonical or canonical ensembles. In particular, it is noted that a much higher cutoff is needed and that the most computationally efficient method of creating grids can result in poor simulations. Analysis of the simulation trajectories using a very large charge density cutoff at 1200 Ry and four different grid generation methods point to a substantially underestimated liquid density of about 0.85 g/cm{sup 3} resulting in a somewhat understructured liquid (with a value of about 2.7 for the height of the first peak in the oxygen/oxygen radial distribution function) for BLYP-GTH water at ambient conditions.

  15. Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study.

    Science.gov (United States)

    Hafizi, Roohollah; Hashemifar, S Javad; Alaei, Mojtaba; Jangrouei, MohammadReza; Akbarzadeh, Hadi

    2016-12-07

    In this paper, we employ an evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS 2 ) n nano-clusters (n = 1 - 9), within three different exchange-correlation functionals. Our results suggest that n = 5 and 8 are possible candidates for the low temperature magic sizes of WS 2 nano-clusters while at temperatures above 500 Kelvin, n = 7 exhibits a comparable relative stability with n = 8. The electronic properties and energy gap of the lowest energy isomers were computed within several schemes, including semilocal Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals, hybrid B3LYP functional, many body based DFT+GW approach, ΔSCF method, and time dependent DFT calculations. Vibrational spectra of the lowest lying isomers, computed by the force constant method, are used to address IR spectra and thermal free energy of the clusters. Time dependent density functional calculation in a real time domain is applied to determine the full absorption spectra and optical gap of the lowest energy isomers of the WS 2 nano-clusters.

  16. correlation between maximum dry density and cohesion of ...

    African Journals Online (AJOL)

    HOD

    investigation on sandy soils to determine the correlation between relative density and compaction test parameter. Using twenty soil samples, they were able to develop correlations between relative density, coefficient of uniformity and maximum dry density. Khafaji [5] using standard proctor compaction method carried out an ...

  17. Quantum Calculation for Musk Molecules Infrared Spectra towards the Understanding of Odor

    Directory of Open Access Journals (Sweden)

    Elaine Rose Maia

    2014-01-01

    Full Text Available It is not clear so far how humans can recognize odor. One of the theories regarding structure-odor relationship is vibrational theory, which claims that odors can be recognized by their modes of vibration. In this sense, this paper brings a novel comparison made between musky and nonmusky molecules, as to check the existence of correlation between their modes on the infrared spectra and odor. For this purpose, sixteen musky odorants were chosen, as well as seven other molecules that are structurally similar to them, but with no musk odor. All of them were submitted to solid theoretical methodology (using molecular mechanics/molecular dynamics and Neglect of Diatomic Differential Overlap Austin Model 1 methods to optimize geometries as to achieve density functional theory spectra information, with both Gradient Corrected Functional Perdew-Wang generalized-gradient approximation (GGA/PW91 and hybrid Becke, three-parameter, Lee-Yang-Parr (B3LYP functional. For a proper analysis over spectral data, a mathematical method was designed, generating weighted averages for theoretical frequencies and computing deviations from these averages. It was then devised that musky odorants satisfied demands of the vibrational theory, while nonmusk compounds belonging either to nitro group or to acyclic group failed to fulfill the same criteria.

  18. Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

    Energy Technology Data Exchange (ETDEWEB)

    McGrath, M; Siepmann, J I; Kuo, I W; Mundy, C J; Vandevondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M

    2004-10-20

    Efficient Monte Carlo algorithms are combined with the Quickstep energy routines of CP2K to develop a program that allows for Monte Carlo simulations in the canonical, isobaric-isothermal, and Gibbs ensembles using a first principles description of the physical system. Configurational-bias Monte Carlo techniques and pre-biasing using an inexpensive approximate potential are employed to increase the sampling efficiency and to reduce the frequency of expensive ab initio energy evaluations. The new Monte Carlo program has been validated through extensive comparison with molecular dynamics simulations using the programs CPMD and CP2K. Preliminary results for the vapor-liquid coexistence properties (T = 473 K) of water using the Becke-Lee-Yang-Parr exchange and correlation energy functionals, a triple-zeta valence basis set augmented with two sets of d-type or p-type polarization functions, and Goedecker-Teter-Hutter pseudopotentials are presented. The preliminary results indicate that this description of water leads to an underestimation of the saturated liquid density and heat of vaporization and, correspondingly, an overestimation of the saturated vapor pressure.

  19. A computational investigation of the solvent-dependent enantioselective intramolecular Morita-Baylis-Hillman reaction of enones.

    Science.gov (United States)

    Singh, Nitin Kumar; Satpathi, Bishnupada; Balanarayan, P; Ramasastry, S S V

    2017-12-13

    The intramolecular Morita-Baylis-Hillman reaction of β-mono and β,β-disubstituted enones shows high yields and stereo-selective products when the reaction is performed in the presence of 1,1,1,3,3,3-hexafluoroisopropanol (HFIP) as a solvent. In this work, we carried out a computational study using the density functional Becke 3-(B3) parameter exchange and the Lee-Yang-Parr (LYP) correlation functional and 6-31+G* basis set. Two major steps i.e. C-C bond formation and proton transfer were analysed using different pathways. The calculations show a very low barrier (ΔG † = 0.23 kcal mol -1 ) for C-C bond formation in the case of an experimentally dominant product. For this pathway the subsequent proton transfer via the HFIP step has a barrier of 26.98 kcal mol -1 . The same has been confirmed using a Molecular Electrostatic Potential (MESP), which shows a negative region in between CC in the transition state. In spite of high barriers for proton transfer, the intermediate products formed in this reaction pathway are thermodynamically more stable in comparison with other pathways. The thermodynamic stability of the final product in this pathway is observed to surpass all other effects in the presence of HFIP, thereby corroborating the experimentally observed enantioselectivity.

  20. Spatial correlation between weed species densities and soil properties

    DEFF Research Database (Denmark)

    Walter, Mette; Christensen, Svend; Simmelsgaard, Svend Erik

    2002-01-01

    The spatial cross-correlation between weed species densities and six soil properties within fields was analysed using cross-semivariograms. The survey was carried out in three successive years in two fields. The most consistent relationship between weed species density (numbers m−2) and soil...... properties was negative cross-correlation between the density of Viola arvensis Murray and clay content. This correlation was found in both fields; however, the range of spatial dependence varied between fields. In one of the fields, the density of Lamium purpureum L. was positively cross......-correlated with the phosphorus content in the soil in all years. The density of Veronica spp. and Poa annua L. was negatively cross-correlated with pH in all three years. Other spatial cross-correlations that were found in this study were inconsistent over time or field site. The densities of some of the weed species were...

  1. Induced density correlations in a sonic black hole condensate

    Directory of Open Access Journals (Sweden)

    Yi-Hsieh Wang, Ted Jacobson, Mark Edwards, Charles W. Clark

    2017-09-01

    Full Text Available Analog black/white hole pairs, consisting of a region of supersonic flow, have been achieved in a recent experiment by J. Steinhauer using an elongated Bose-Einstein condensate. A growing standing density wave, and a checkerboard feature in the density-density correlation function, were observed in the supersonic region. We model the density-density correlation function, taking into account both quantum fluctuations and the shot-to-shot variation of atom number normally present in ultracold-atom experiments. We find that quantum fluctuations alone produce some, but not all, of the features of the correlation function, whereas atom-number fluctuation alone can produce all the observed features, and agreement is best when both are included. In both cases, the density-density correlation is not intrinsic to the fluctuations, but rather is induced by modulation of the standing wave caused by the fluctuations.

  2. Atomic structures and covalent-to-metallic transition of lead clusters Pbn (n=2-22)

    International Nuclear Information System (INIS)

    Wang Baolin; Zhao Jijun; Chen Xiaoshuang; Shi Daning; Wang Guanghou

    2005-01-01

    The lowest-energy structures and electronic properties of the lead clusters are studied by density-functional-theory calculations with Becke-Lee-Yang-Parr gradient correction. The lowest-energy structures of Pb n (n=2-22) clusters are determined from a number of structural isomers, which are generated from empirical genetic algorithm simulations. The competition between atom-centered compact structures and layered stacking structures leads to the alternative appearance of the two types of structures as global minimum. The size evolution of geometric and electronic properties from covalent bonding towards bulk metallic behavior in Pb clusters is discussed

  3. Two-point density correlations of quasicondensates in free expansion

    DEFF Research Database (Denmark)

    Manz, S.; Bücker, R.; Betz, T.

    2010-01-01

    We measure the two-point density correlation function of freely expanding quasicondensates in the weakly interacting quasi-one-dimensional (1D) regime. While initially suppressed in the trap, density fluctuations emerge gradually during expansion as a result of initial phase fluctuations present ...... with a recent theoretical approach described by Imambekov yields good agreement with our experimental results and shows that density correlations can be used for thermometry of quasicondensates....

  4. Ligand identification using electron-density map correlations

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Adams, Paul D.; Moriarty, Nigel W.; Cohn, Judith D.

    2007-01-01

    An automated ligand-fitting procedure is applied to (F o − F c )exp(iϕ c ) difference density for 200 commonly found ligands from macromolecular structures in the Protein Data Bank to identify ligands from density maps. A procedure for the identification of ligands bound in crystal structures of macromolecules is described. Two characteristics of the density corresponding to a ligand are used in the identification procedure. One is the correlation of the ligand density with each of a set of test ligands after optimization of the fit of that ligand to the density. The other is the correlation of a fingerprint of the density with the fingerprint of model density for each possible ligand. The fingerprints consist of an ordered list of correlations of each the test ligands with the density. The two characteristics are scored using a Z-score approach in which the correlations are normalized to the mean and standard deviation of correlations found for a variety of mismatched ligand-density pairs, so that the Z scores are related to the probability of observing a particular value of the correlation by chance. The procedure was tested with a set of 200 of the most commonly found ligands in the Protein Data Bank, collectively representing 57% of all ligands in the Protein Data Bank. Using a combination of these two characteristics of ligand density, ranked lists of ligand identifications were made for representative (F o − F c )exp(iϕ c ) difference density from entries in the Protein Data Bank. In 48% of the 200 cases, the correct ligand was at the top of the ranked list of ligands. This approach may be useful in identification of unknown ligands in new macromolecular structures as well as in the identification of which ligands in a mixture have bound to a macromolecule

  5. Correlation density matrices for one-dimensional quantum chains based on the density matrix renormalization group

    International Nuclear Information System (INIS)

    Muender, W; Weichselbaum, A; Holzner, A; Delft, Jan von; Henley, C L

    2010-01-01

    A useful concept for finding numerically the dominant correlations of a given ground state in an interacting quantum lattice system in an unbiased way is the correlation density matrix (CDM). For two disjoint, separated clusters, it is defined to be the density matrix of their union minus the direct product of their individual density matrices and contains all the correlations between the two clusters. We show how to extract from the CDM a survey of the relative strengths of the system's correlations in different symmetry sectors and the nature of their decay with distance (power law or exponential), as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. To achieve this goal, we introduce a new method of analysing the CDM, termed the dominant operator basis (DOB) method, which identifies in an unbiased fashion a small set of operators for each cluster that serve as a basis for the dominant correlations of the system. We illustrate this method by analysing the CDM for a spinless extended Hubbard model that features a competition between charge density correlations and pairing correlations, and show that the DOB method successfully identifies their relative strengths and dominant correlators. To calculate the ground state of this model, we use the density matrix renormalization group, formulated in terms of a variational matrix product state (MPS) approach within which subsequent determination of the CDM is very straightforward. In an extended appendix, we give a detailed tutorial introduction to our variational MPS approach for ground state calculations for one-dimensional quantum chain models. We present in detail how MPSs overcome the problem of large Hilbert space dimensions in these models and describe all the techniques needed for handling them in practice.

  6. Equilibrium time correlation functions in the low density limit

    NARCIS (Netherlands)

    Beijeren, H. van; Lanford, O.E.; Lebowitz, J.L.; Spohn, H.

    1980-01-01

    We consider a system of hard spheres in thermal equilibrium. Using Lanford's result about the convergence of the solutions of the BBGKY hierarchy to the solutions of the Boltzmann hierarchy, we show that in the low-density limit (Boltzmann-Grad limit): (i) the total time correlation function is

  7. Density-scaling exponents and virial potential-energy correlation ...

    Indian Academy of Sciences (India)

    This paper investigates the relation between the density-scaling exponent γ and the virial potential energy correlation coefficient R at several thermodynamic state points in three dimensions for the generalized (2n, n) Lennard-Jones (LJ) system for n = 4, 9, 12, 18, as well as for the standard n = 6 LJ system in two,three, and ...

  8. Correlation between the Flux Density and Polarization for Flat ...

    Indian Academy of Sciences (India)

    In this paper, using the preliminary database of the University of Michigan Radio Astronomy Observatory (UMRAO) at the radio frequencies, we calculated the weighted polarization at 8 GHz and investigated the correlation between the polarization and the flux density for 92 flat spectrum radio quasars (FSRQs). We found ...

  9. Electron correlation effects in third-order densities.

    Science.gov (United States)

    Rodriguez-Mayorga, Mauricio; Ramos-Cordoba, Eloy; Feixas, Ferran; Matito, Eduard

    2017-02-08

    The electronic energy of a system of fermions can be obtained from the second-order reduced density matrix through the contracted Schrödinger equation or its anti-Hermitian counterpart. Both energy expressions depend on the third-order reduced density matrix (3-RDM) which is usually approximated from lower-order densities. The accuracy of these methods depends critically on the set of N-representability conditions enforced in the calculation and the quality of the approximate 3-RDM. There are no benchmark studies including most 3-RDM approximations and, thus far, no assessment of the deterioration of the approximations with correlation effects has been performed. In this paper we introduce a series of tests to assess the performance of 3-RDM approximations in a model system with varying electron correlation effects, the three-electron harmonium atom. The results of this work put forward several limitations of the currently most used 3-RDM approximations for systems with important electron correlation effects.

  10. Magnetic properties and core electron binding energies of liquid water

    Science.gov (United States)

    Galamba, N.; Cabral, Benedito J. C.

    2018-01-01

    The magnetic properties and the core and inner valence electron binding energies of liquid water are investigated. The adopted methodology relies on the combination of molecular dynamics and electronic structure calculations. Born-Oppenheimer molecular dynamics with the Becke and Lee-Yang-Parr functionals for exchange and correlation, respectively, and includes an empirical correction (BLYP-D3) functional and classical molecular dynamics with the TIP4P/2005-F model were carried out. The Keal-Tozer functional was applied for predicting magnetic shielding and spin-spin coupling constants. Core and inner valence electron binding energies in liquid water were calculated with symmetry adapted cluster-configuration interaction. The relationship between the magnetic shielding constant σ(17O), the role played by the oxygen atom as a proton acceptor and donor, and the tetrahedral organisation of liquid water are investigated. The results indicate that the deshielding of the oxygen atom in water is very dependent on the order parameter (q) describing the tetrahedral organisation of the hydrogen bond network. The strong sensitivity of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between σ(17O) and the energy gap between the 1a1[O1s] (core) and the 2a1 (inner valence) orbitals of water. Although several studies discussed the eventual connection between magnetic properties and core electron binding energies, such a correlation could not be clearly established. Here, we demonstrate that for liquid water this correlation exists although involving the gap between electron binding energies of core and inner valence orbitals.

  11. Azimuthal angle correlations at large rapidities. Revisiting density variation mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Gotsman, E. [Tel Aviv University, Department of Particle Physics, Raymond and Beverly Sackler Faculty of Exact Science, School of Physics and Astronomy, Tel Aviv (Israel); Levin, E. [Tel Aviv University, Department of Particle Physics, Raymond and Beverly Sackler Faculty of Exact Science, School of Physics and Astronomy, Tel Aviv (Israel); Universidad Tecnica Federico Santa Maria, Departemento de Fisica, Valparaiso (Chile); Centro Cientifico-Tecnologico de Valparaiso, Valparaiso (Chile)

    2017-11-15

    We discuss the angular correlation present in hadron-hadron collisions at large rapidity difference (anti α{sub S}y{sub 12} >> 1). We find that in the CGC/saturation approach the largest contribution stems from the density variation mechanism. Our principal results are that the odd Fourier harmonics (v{sub 2n+1}) decrease substantially as a function of y{sub 12}, while the even harmonics (v{sub 2n}) increase considerably with the growth of y{sub 12}. (orig.)

  12. Liquid Water from First Principles: Validation of Different Sampling Approaches

    Energy Technology Data Exchange (ETDEWEB)

    Mundy, C J; Kuo, W; Siepmann, J; McGrath, M J; Vondevondele, J; Sprik, M; Hutter, J; Parrinello, M; Mohamed, F; Krack, M; Chen, B; Klein, M

    2004-05-20

    A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to assess the validity and reproducibility of different sampling approaches. These simulations include Car-Parrinello molecular dynamics simulations using the program CPMD with different values of the fictitious electron mass in the microcanonical and canonical ensembles, Born-Oppenheimer molecular dynamics using the programs CPMD and CP2K in the microcanonical ensemble, and Metropolis Monte Carlo using CP2K in the canonical ensemble. With the exception of one simulation for 128 water molecules, all other simulations were carried out for systems consisting of 64 molecules. It is found that the structural and thermodynamic properties of these simulations are in excellent agreement with each other as long as adiabatic sampling is maintained in the Car-Parrinello molecular dynamics simulations either by choosing a sufficiently small fictitious mass in the microcanonical ensemble or by Nos{acute e}-Hoover thermostats in the canonical ensemble. Using the Becke-Lee-Yang-Parr exchange and correlation energy functionals and norm-conserving Troullier-Martins or Goedecker-Teter-Hutter pseudopotentials, simulations at a fixed density of 1.0 g/cm{sup 3} and a temperature close to 315 K yield a height of the first peak in the oxygen-oxygen radial distribution function of about 3.0, a classical constant-volume heat capacity of about 70 J K{sup -1} mol{sup -1}, and a self-diffusion constant of about 0.1 Angstroms{sup 2}/ps.

  13. Characterizing Ni(II) hydration in aqueous solution using DFT and EXAFS.

    Science.gov (United States)

    Liu, H Y; Fang, C H; Fang, Y; Zhou, Y Q; Ge, H W; Zhu, F Y; Sun, P C; Miao, J T

    2016-01-01

    In the present work, a detailed investigation of Ni(II) hydration in water solutions was carried out using density functional theory (DFT) and extended X-ray absorption fine structure (EXAFS) spectroscopy. The hydrated characteristics of [Ni(H2O)n](2+) clusters, such as energy parameters, atomic charge distributions, and bond parameters, were explored using DFT with Becke's three-parameter exchange potential and the Lee-Yang-Parr correlation functional (B3LYP). DFT calculations indicated that the preferred structure of the first hydration shell of Ni(II) generally has a coordination number of six and is almost unaffected by the water molecules in the outer solvation shell, whereas the structure of the second solvation shell varies as the hydration proceeds. EXAFS measurements are reported for aqueous NiSO4 and Ni(NO3)2 solutions and the Ni(NO3)2·6H2O crystal. Analysis of the EXAFS spectra of these three systems using a multiparameter fitting procedure showed that, in each case, the first coordination shell consists of six water molecules with a Ni-O coordination distance of 2.04 Å, and that there is no Ni-S or Ni-N coordination in the first shell. There was no evidence of outer-shell SO4(2-) or NO3(-) ions substituting inner-sphere water molecules in NiSO4 and Ni(NO3)2. The characteristics of Ni(II) hydration obtained from DFT calculations agreed well with those obtained experimentally using EXAFS.

  14. Transport through correlated systems with density functional theory.

    Science.gov (United States)

    Kurth, S; Stefanucci, G

    2017-10-18

    We present recent advances in density functional theory (DFT) for applications in the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular Landauer-Büttiker(LB)  +  DFT approach. This formalism, when using approximations to the exchange-correlation (xc) potential with steps at integer occupation, correctly captures the Kondo plateau in the zero bias conductance at zero temperature but completely fails to capture the transition to the Coulomb blockade (CB) regime as the temperature increases. To overcome the limitations of LB  +  DFT, the quantum transport problem is treated from a time-dependent (TD) perspective using TDDFT, an exact framework to deal with nonequilibrium situations. The steady-state limit of TDDFT shows that in addition to an xc potential in the junction, there also exists an xc correction to the applied bias. Open shell molecules in the CB regime provide the most striking examples of the importance of the xc bias correction. Using the Anderson model as guidance we estimate these corrections in the limit of zero bias. For the general case we put forward a steady-state DFT which is based on one-to-one correspondence between the pair of basic variables, steady density on and steady current across the junction and the pair local potential on and bias across the junction. Like TDDFT, this framework also leads to both an xc potential in the junction and an xc correction to the bias. Unlike TDDFT, these potentials are independent of history. We highlight the universal features of both xc potential and xc bias corrections for junctions in the CB regime and provide an accurate parametrization for the Anderson model at arbitrary temperatures and interaction strengths, thus providing a unified DFT description for both Kondo and CB regimes and the transition between them.

  15. Transport through correlated systems with density functional theory

    Science.gov (United States)

    Kurth, S.; Stefanucci, G.

    2017-10-01

    We present recent advances in density functional theory (DFT) for applications in the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular Landauer–Büttiker(LB)  +  DFT approach. This formalism, when using approximations to the exchange-correlation (xc) potential with steps at integer occupation, correctly captures the Kondo plateau in the zero bias conductance at zero temperature but completely fails to capture the transition to the Coulomb blockade (CB) regime as the temperature increases. To overcome the limitations of LB  +  DFT, the quantum transport problem is treated from a time-dependent (TD) perspective using TDDFT, an exact framework to deal with nonequilibrium situations. The steady-state limit of TDDFT shows that in addition to an xc potential in the junction, there also exists an xc correction to the applied bias. Open shell molecules in the CB regime provide the most striking examples of the importance of the xc bias correction. Using the Anderson model as guidance we estimate these corrections in the limit of zero bias. For the general case we put forward a steady-state DFT which is based on one-to-one correspondence between the pair of basic variables, steady density on and steady current across the junction and the pair local potential on and bias across the junction. Like TDDFT, this framework also leads to both an xc potential in the junction and an xc correction to the bias. Unlike TDDFT, these potentials are independent of history. We highlight the universal features of both xc potential and xc bias corrections for junctions in the CB regime and provide an accurate parametrization for the Anderson model at arbitrary temperatures and interaction strengths, thus providing a unified DFT description for both Kondo and CB regimes and the transition between them.

  16. Out-of-Time-Ordered Density Correlators in Luttinger Liquids.

    Science.gov (United States)

    Dóra, Balázs; Moessner, Roderich

    2017-07-14

    Information scrambling and the butterfly effect in chaotic quantum systems can be diagnosed by out-of-time-ordered (OTO) commutators through an exponential growth and large late time value. We show that the latter feature shows up in a strongly correlated many-body system, a Luttinger liquid, whose density fluctuations we study at long and short wavelengths, both in equilibrium and after a quantum quench. We find rich behavior combining robustly universal and nonuniversal features. The OTO commutators display temperature- and initial-state-independent behavior and grow as t^{2} for short times. For the short-wavelength density operator, they reach a sizable value after the light cone only in an interacting Luttinger liquid, where the bare excitations break up into collective modes. This challenges the common interpretation of the OTO commutator in chaotic systems. We benchmark our findings numerically on an interacting spinless fermion model in 1D and find persistence of central features even in the nonintegrable case. As a nonuniversal feature, the short-time growth exhibits a distance-dependent power.

  17. Reduced density-matrix functional theory: Correlation and spectroscopy.

    Science.gov (United States)

    Di Sabatino, S; Berger, J A; Reining, L; Romaniello, P

    2015-07-14

    In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

  18. Reduced density-matrix functional theory: Correlation and spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Di Sabatino, S.; Romaniello, P. [Laboratoire de Physique Théorique, CNRS, IRSAMC, Université Toulouse III–Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex, France and ETSF (France); Berger, J. A. [Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Toulouse III–Paul Sabatier, CNRS, 118 Route de Narbonne, 31062 Toulouse Cedex, France and ETSF (France); Reining, L. [Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA-DSM, 91128 Palaiseau, France and ETSF (France)

    2015-07-14

    In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

  19. Gauge-invariant two- and three- density correlators

    CERN Document Server

    Alexandrou, C; Tsapalis, A; Forcrand, Ph. de

    2003-01-01

    Gauge-invariant spatial correlations between two and three quarks inside a hadron are measured within quenched and unquenched QCD. These correlators provide information on the shape and multipole moments of the pion, the rho, the nucleon and the $\\Delta$.

  20. Correlation between the Flux Density and Polarization for Flat ...

    Indian Academy of Sciences (India)

    blazars, which show high and variable polarization, rapid variable flux density over different time scales (Fan 2005). Blazars consist of flat spectrum radio quasars. (FSRQs) and BL Lacertae objects (BLs). FSRQs are quite similar to BLs except for their emission line feature with FSRQs showing strong emission lines while.

  1. Correlation between the Flux Density and Polarization for Flat ...

    Indian Academy of Sciences (India)

    3Guangzhou Vocational College of Technology & Business, Guangzhou, China. 4Center for Astrophysics ... blazars, which show high and variable polarization, rapid variable flux density over different time scales (Fan ... emission lines while. BLs show very weak emission line feature or have only non-emission lines. The.

  2. Correlation Between Computed Tomography Density and Functional Status of the Thyroid Gland.

    Science.gov (United States)

    Pandey, Vivek; Reis, Martin; Zhou, Yihua

    2016-01-01

    This study aimed to determine the correlation between thyroid computed tomography (CT) density and thyroid functional status. Thyroid CT densities were determined in patients who had a noncontrast CT of the cervical spine and a recent thyroid-stimulating hormone (TSH) measurement in a cohort of 157 patients. Thyroid CT densities of patients with abnormally low TSH and high TSH were compared to those with normal TSH. A correlation analysis was performed to determine the correlation between TSH levels and CT densities. Both low and high TSH groups demonstrated significantly decreased thyroid CT densities (P thyroid CT densities and TSH levels (r = 0.40; P thyroid CT density and serum TSH levels. A low thyroid CT density indicates abnormal thyroid function.

  3. High Temperature, high pressure equation of state density correlations and viscosity correlations

    Energy Technology Data Exchange (ETDEWEB)

    Tapriyal, D.; Enick, R.; McHugh, M.; Gamwo, I.; Morreale, B.

    2012-07-31

    Global increase in oil demand and depleting reserves has derived a need to find new oil resources. To find these untapped reservoirs, oil companies are exploring various remote and harsh locations such as deep waters in Gulf of Mexico, remote arctic regions, unexplored deep deserts, etc. Further, the depth of new oil/gas wells being drilled has increased considerably to tap these new resources. With the increase in the well depth, the bottomhole temperature and pressure are also increasing to extreme values (i.e. up to 500 F and 35,000 psi). The density and viscosity of natural gas and crude oil at reservoir conditions are critical fundamental properties required for accurate assessment of the amount of recoverable petroleum within a reservoir and the modeling of the flow of these fluids within the porous media. These properties are also used to design appropriate drilling and production equipment such as blow out preventers, risers, etc. With the present state of art, there is no accurate database for these fluid properties at extreme conditions. As we have begun to expand this experimental database it has become apparent that there are neither equations of state for density or transport models for viscosity that can be used to predict these fundamental properties of multi-component hydrocarbon mixtures over a wide range of temperature and pressure. Presently, oil companies are using correlations based on lower temperature and pressure databases that exhibit an unsatisfactory predictive capability at extreme conditions (e.g. as great as {+-} 50%). From the perspective of these oil companies that are committed to safely producing these resources, accurately predicting flow rates, and assuring the integrity of the flow, the absence of an extensive experimental database at extreme conditions and models capable of predicting these properties over an extremely wide range of temperature and pressure (including extreme conditions) makes their task even more daunting.

  4. Electronic properties of one-dimensional C36 polymers

    International Nuclear Information System (INIS)

    Huang Yuanhe; Du Shixuan; Chen Yuanmei; Li Yuxue; Liu Ruozhuang

    2002-01-01

    Electronic structures for several neutral and anionic one-dimensional (1D) C 36 polymers are investigated by using the ab initio self-consistent-field crystal orbital method based on the B3LYP (Becke-Lee-Yang-Parr) density functional theory. Calculations show that all the neutral polymers are semiconductors with energy gaps in the range from 0.55 to 2.04 eV. The possibilities of superconducting and Peierls phase transitions are also explored for these metallic anionic polymers at the same time. It is found that the intramolecular electron-phonon (e-p) coupling in metallic 1D C 36 polymers plays an important role in producing high superconducting transition temperatures (T c ). The estimated Peierls phase transition temperatures (T p ) are very small due to the very weak intermolecular e-p interactions. (author)

  5. Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material

    Directory of Open Access Journals (Sweden)

    Renan A. P. Ribeiro

    2014-01-01

    Full Text Available Resulting from ion displacement in a solid under pressure, piezoelectricity is an electrical polarization that can be observed in perovskite-type electronic ceramics, such as PbTiO3, which present cubic and tetragonal symmetries at different pressures. The transition between these crystalline phases is determined theoretically through the bulk modulus from the relationship between material energy and volume. However, the change in the material molecular structure is responsible for the piezoelectric effect. In this study, density functional theory calculations using the Becke 3-Parameter-Lee-Yang-Parr hybrid functional were employed to investigate the structure and properties associated with the transition state of the tetragonal-cubic phase change in PbTiO3 material.

  6. Facile eco-friendly synthesis of 3,4,6,7-tetrahydro-3,3,6,6-tetramethyl-2H-xanthene 1,8(5H,9H)-dione, crystal structure and theoretical study

    Science.gov (United States)

    Tarannum, N.; Singh, M.

    2014-12-01

    New biologically active coumarin derivative, substituted xanthene-dione was synthesized by an easy, facile, cost-effective and efficient method from dimedone and diethylene glycol diacrylate without use of expensive and hazardous catalyst. The synthesis is simple, short, high-yielding and moreover does not require expensive solvents. The compound was characterized by IR, NMR and X-ray crystallography study. DFT (Density Functional Theory) calculations were performed at Becke's three-parameter functional and Lee-Yang-Parr functional (B3LYP) level of calculation and the 6-31G++ basis set was used for ground state geometry optimization. A comparison of the selected bond lengths and bond angles of the crystal structure and theoretically optimized structure by DFT have shown good agreement. The DFT study of electron surface potential (ESP), showed a large intramolecular charge transfer efficiency of the molecule indicating optical activity of xanthene dione.

  7. Assessment of density-functional approximations: Long-range correlations and self-interaction effects

    International Nuclear Information System (INIS)

    Jung, J.; Alvarellos, J.E.; Garcia-Gonzalez, P.; Godby, R.W.

    2004-01-01

    The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles

  8. Explicit treatment of N-body correlations within a density-matrix formalism

    International Nuclear Information System (INIS)

    Shun-Jin, W.; Cassing, W.

    1985-01-01

    The nuclear many-body problem is reformulated in the density-matrix approach such that n-body correlations are separated out from the reduced density matrix rho/sub n/. A set of equations for the time evolution of the n-body correlations c/sub n/ is derived which allows for physically transparent truncations with respect to the order of correlations. In the stationary limit (c/sub n/ = 0) a restriction to two-body correlations yields a generalized Bethe-Goldstone equation a restriction to body correlations yields generalized Faddeev equations in the density-matrix formulation. Furthermore it can be shown that any truncation of the set of equations (c/sub n/ = 0, n>m) is compatible with conservation laws, a quality which in general is not fulfilled if higher order correlations are treated perturbatively

  9. The finite temperature density matrix and two-point correlations in the antiferromagnetic XXZ chain

    Science.gov (United States)

    Göhmann, Frank; Hasenclever, Nils P.; Seel, Alexander

    2005-10-01

    We derive finite temperature versions of integral formulae for the two-point correlation functions in the antiferromagnetic XXZ chain. The derivation is based on the summation of density matrix elements characterizing a finite chain segment of length m. On this occasion we also supply a proof of the basic integral formula for the density matrix presented in an earlier publication.

  10. Effects of pairing correlation on nuclear level density parameter and nucleon separation energy

    International Nuclear Information System (INIS)

    Rajesekaran, T.R.; Selvaraj, S.

    2002-01-01

    A systematic study of effects of pairing correlations on nuclear level density parameter 'a' and neutron separation energy S N is presented for 152 Gd using statistical theory of nuclei with deformation, collective and noncollective rotational degrees of freedom, shell effects, and pairing correlations

  11. The large-scale correlations of multicell densities and profiles: implications for cosmic variance estimates

    Science.gov (United States)

    Codis, Sandrine; Bernardeau, Francis; Pichon, Christophe

    2016-08-01

    In order to quantify the error budget in the measured probability distribution functions of cell densities, the two-point statistics of cosmic densities in concentric spheres is investigated. Bias functions are introduced as the ratio of their two-point correlation function to the two-point correlation of the underlying dark matter distribution. They describe how cell densities are spatially correlated. They are computed here via the so-called large deviation principle in the quasi-linear regime. Their large-separation limit is presented and successfully compared to simulations for density and density slopes: this regime is shown to be rapidly reached allowing to get sub-percent precision for a wide range of densities and variances. The corresponding asymptotic limit provides an estimate of the cosmic variance of standard concentric cell statistics applied to finite surveys. More generally, no assumption on the separation is required for some specific moments of the two-point statistics, for instance when predicting the generating function of cumulants containing any powers of concentric densities in one location and one power of density at some arbitrary distance from the rest. This exact `one external leg' cumulant generating function is used in particular to probe the rate of convergence of the large-separation approximation.

  12. Correlation between enhancement characteristics of MR mammography and capillary density of breast lesions

    Energy Technology Data Exchange (ETDEWEB)

    Poellinger, Alexander, E-mail: alexander.poellinger@charite.de [Charité, Universitätsmedizin Berlin, Department of Radiology, Augustenburger Platz 1, 13353 Berlin (Germany); El-Ghannam, Sahra; Diekmann, Susanne; Fischer, Thomas [Charité, Universitätsmedizin Berlin, Department of Radiology, Augustenburger Platz 1, 13353 Berlin (Germany); Kristiansen, Glen [Universitätsklinikum Bonn, Department of Pathology, Sigmund-Freud-Str. 25, D-53127 Bonn (Germany); Fritzsche, Florian [Institut für Histologie und Zytologie, Bahnhofplatz 11, Postfach, 9101 Herisau (Switzerland); Fallenberg, Eva [Charité, Universitätsmedizin Berlin, Department of Radiology, Augustenburger Platz 1, 13353 Berlin (Germany); Morawietz, Lars [Diagnostik Ernst von Bergmann GmbH, Charlottenstr. 72, 14467 Potsdam (Germany); Diekmann, Felix [Charité, Universitätsmedizin Berlin, Department of Radiology, Augustenburger Platz 1, 13353 Berlin (Germany)

    2014-12-15

    Highlights: • We correlate capillary density of breast lesions with MRM. • Capillary density correlates with tumor enhancement for all lesions. • However no such correlation exists for the malignant or benign groups separately. • Mean vessel number of lymphatic vessels do not correlate with tumor enhancement.These results might be of help in the workup of MR-guided breast biopsies. • These results might be of help in the workup of MR-guided breast biopsies. - Abstract: Objective: To correlate capillary density of breast lesions using the markers D2-40, CD31, and CD34 with early and late enhancement of magnetic resonance mammography (MRM). Materials and methods: The local ethics committee approved this study, and informed consent was available from all patients. The study included 64 women with 66 histologically proven breast lesions (41 malignant, 25 benign). MR-enhancement 1 min after contrast medium administration was determined in the tumor (I{sub t1}/I{sub t0} ratio) and in comparison to the surrounding tissue (I{sub t1}/I{sub t1-fat} ratio). Capillary density was quantified based on immunohistological staining with D2-40, CD31, and CD34 in breast tumors and surrounding breast tissue. Mean capillary densities were correlated with contrast enhancement in the tumor and surrounding breast tissue. The Kruskal–Wallis test was used to test whether lesions with different MR enhancement patterns differed in terms of capillary density. Results: For CD34, there was statistically significant correlation between capillary density and tumor enhancement (r = 0.329, p = 0.012), however not for the malignant or benign groups separately. Mean vessel number identified by staining with D2-40 and CD31 did not correlate significantly with tumor enhancement (D2-40: r = −0.188, p = 0.130; CD31: r = 0.095, p = 0.448). There were no statistically significant differences in capillary density between breast lesions with delayed enhancement or a plateau and lesions showing

  13. Spatially heterogeneous dynamics investigated via a time-dependent four-point density correlation function

    DEFF Research Database (Denmark)

    Lacevic, N.; Starr, F. W.; Schrøder, Thomas

    2003-01-01

    Relaxation in supercooled liquids above their glass transition and below the onset temperature of "slow" dynamics involves the correlated motion of neighboring particles. This correlated motion results in the appearance of spatially heterogeneous dynamics or "dynamical heterogeneity." Traditional...... two-point time-dependent density correlation functions, while providing information about the transient "caging" of particles on cooling, are unable to provide sufficiently detailed information about correlated motion and dynamical heterogeneity. Here, we study a four-point, time-dependent density......-q behavior of S4(q,t) provides an estimate of the range of correlated particle motion. We find that xi4(t) has a maximum as a function of time t, and that the value of the maximum of xi4(t) increases steadily from less than one particle diameter to a value exceeding nine particle diameters in the temperature...

  14. Turbulence in nearly incompressible fluids: density spectrum, flows, correlations and implication to the interstellar medium

    Directory of Open Access Journals (Sweden)

    S. Dastgeer

    2005-01-01

    Full Text Available Interstellar scintillation and angular radio wave broadening measurements show that interstellar and solar wind (electron density fluctuations exhibit a Kolmogorov-like k-5/3 power spectrum extending over many decades in wavenumber space. The ubiquity of the Kolmogorov-like interstellar medium (ISM density spectrum led to an explanation based on coupling incompressible magnetohydrodynamic (MHD fluctuations to density fluctuations through a 'pseudosound' relation within the context of 'nearly incompressible' (NI hydrodynamics (HD and MHD models. The NI theory provides a fundamentally different explanation for the observed ISM density spectrum in that the density fluctuations can be a consequence of passive scalar convection due to background incompressible fluctuations. The theory further predicts generation of long-scale structures and various correlations between the density, temperature and the (magneto acoustic as well as convective pressure fluctuations in the compressible ISM fluids in different thermal regimes that are determined purely by the thermal fluctuation level. In this paper, we present the results of our two dimensional nonlinear fluid simulations, exploring various nonlinear aspects that lead to inertial range ISM turbulence within the context of a NI hydrodymanics model. In qualitative agreement with the NI predictions and the in-situ observations, we find that i the density fluctuations exhibit a Kolmogorov-like spectrum via a passive convection in the field of the background incompressible fluctuations, ii the compressible ISM fluctuations form long scale flows and structures, and iii the density and the temperature fluctuations are anti-correlated.

  15. Density functional with full exact exchange, balanced nonlocality of correlations, and constraint satisfaction

    Energy Technology Data Exchange (ETDEWEB)

    Tao, Jianmin [Los Alamos National Laboratory; Perdew, John P [TULANE UNIV; Staroverov, Viktor N [UNIV OF WESTERN ONTARIO; Scuseria, Gustavo E [RICE UNIV

    2008-01-01

    We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating between different approximations suitable for two extreme regions of the electron density. In a 'normal' region, the exact exchange-correlation hole density around an electron is semilocal because its spatial range is reduced by correlation and because it integrates over a narrow range to -1. These regions are well described by popular semilocal approximations (many of which have been constructed nonempirically), because of proper accuracy for a slowly-varying density or because of error cancellation between exchange and correlation. 'Abnormal' regions, where non locality is unveiled, include those in which exchange can dominate correlation (one-electron, nonuniform high-density, and rapidly-varying limits), and those open subsystems of fluctuating electron number over which the exact exchange-correlation hole integrates to a value greater than -1. Regions between these extremes are described by a hybrid functional mixing exact and semi local exchange energy densities locally (i.e., with a mixing fraction that is a function of position r and a functional of the density). Because our mixing fraction tends to 1 in the high-density limit, we employ full exact exchange according to the rigorous definition of the exchange component of any exchange-correlation energy functional. Use of full exact exchange permits the satisfaction of many exact constraints, but the nonlocality of exchange also requires balanced nonlocality of correlation. We find that this nonlocality can demand at least five empirical parameters (corresponding roughly to the four kinds of abnormal regions). Our local hybrid functional is perhaps the first accurate size-consistent density functional with full exact exchange. It satisfies other known

  16. Density ripples in expanding low-dimensional gases as a probe of correlations

    DEFF Research Database (Denmark)

    Imambekov, A.; Mazets, I. E.; Petrov, D. S.

    2009-01-01

    We investigate theoretically the evolution of the two-point density correlation function of a low-dimensional ultracold Bose gas after release from a tight transverse confinement. In the course of expansion thermal and quantum fluctuations present in the trapped systems transform into density...... fluctuations. For the case of free ballistic expansion relevant to current experiments, we present simple analytical relations between the spectrum of "density ripples" and the correlation functions of the original confined systems. We analyze several physical regimes, including weakly and strongly interacting...... one-dimensional (1D) Bose gases and two-dimensional (2D) Bose gases below the Berezinskii-Kosterlitz-Thouless (BKT) transition. For weakly interacting 1D Bose gases, we obtain an explicit analytical expression for the spectrum of density ripples which can be used for thermometry. For 2D Bose gases...

  17. Correlations of Rotylenchulus reniformis Population Densities with 1,3-Dichloropropene Dosage Rate and Pineapple Yields

    OpenAIRE

    Schenck, Susan

    1990-01-01

    The relationships between Rotylenchulus reniformis population densities and pineapple growth and yield were studied in a small-plot field experiment. Increasing rates of handgun-injected 1,3-dichloropropene (1,3-D) preplant fumigant from 0 to 337 liters/ha resulted in greater nematode control, faster plant growth, and larger pineapple fruits. Rotylenchulus reniformis population densities at 2, 4, 6, and 8 months postplant were correlated with plant size and yield. The shorter the time period ...

  18. Mammographic density in asymptomatic menopausal women: correlation with clinical and sonographic findings

    Directory of Open Access Journals (Sweden)

    Beatriz Regina Alvares

    2012-06-01

    Full Text Available OBJECTIVE: To evaluate mammographic breast density in asymptomatic menopausal women in correlation with clinical and sonographic findings. MATERIALS AND METHODS: Mammograms and clinical and sonographic findings of 238 asymptomatic patients were retrospectively reviewed in the period from February/2022 to June/2006. The following variables were analyzed: mammographic density patterns, sonographic findings, patients' age, parity, body mass index and use of hormone replacement therapy. RESULTS: Age, parity and body mass index showed a negative correlation with breast density pattern, while use of hormone replacement therapy showed a positive correlation. Supplementary breast ultrasonography was performed in 103 (43.2% patients. Alterations which could not be visualized at mammography were found in 34 (33% of them, most frequently in women with breast density patterns 3 and 4. CONCLUSION: The authors concluded that breast density patterns were influenced by age, parity, body mass index and time of hormone replacement therapy. Despite not having found any malignant abnormality in the studied cases, the authors have observed a predominance of benign sonographic abnormalities in women with high breast density patterns and without mammographic abnormalities, proving the relevance of supplementary ultrasonography to identify breast lesions in such patients.

  19. The RSM approach to develop a new correlation for density of metal-oxide aqueous nanofluids

    Science.gov (United States)

    Montazer, E.; Salami, E.; Yarmand, H.; Kazi, S. N.; Badarudin, A.

    2017-06-01

    Density is one of the basic thermo-physical properties of a fluid that should be analysed before conducting performance analysis of the fluid. In the present study, the influence of design parameters on the density of nanofluids was investigated using response surface methodology (RSM). The quadratic model generated by RSM is used to predict the performance parameters, i.e. temperature and mass concentration with reasonably good accuracy. Improved empirical correlations were proposed based on the experimental data for density prediction of the metal oxide nanofluids. Experimentally measured densities of two different nanofluids at the nanoparticle mass fraction of up to 0.2% and the temperature range of 20°C-40°C were examined. The enhancement of densities compared to the density of base fluid at 20°C and 40°C, are about 0.217% for 0.2% fraction of ZnO nanoparticles. In addition, the densities of SiO2 nanofluids are improved 0.117% compared to the density of distilled water. Finally the RSM outputs were compared with the results obtained from the experimental data. It was observed that the optimal RSM model is accurate and the absolute maximum deviations measured values from the predicted densities of ZnO and SiO2 nanofluids are 0.008% and 0.014% respectively.

  20. Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

    International Nuclear Information System (INIS)

    Eich, F. G.; Hellgren, Maria

    2014-01-01

    We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative

  1. Reduced density matrix embedding. General formalism and inter-domain correlation functional.

    Science.gov (United States)

    Pernal, Katarzyna

    2016-08-03

    An embedding method for a one-electron reduced density matrix (1-RDM) is proposed. It is based on partitioning of 1-RDM into domains and describing each domain in the effective potential of the other ones. To assure N-representability of the total 1-RDM N-representability and strong-orthogonality conditions are imposed on the domains. The total energy is given as a sum of single-domain energies and domain-domain electron interaction contributions. Higher than two-body inter-domain interaction terms are neglected. The two-body correlation terms are approximated by deriving inter-domain correlation from couplings of density fluctuations of two domains at a time. Unlike in most density embedding methods kinetic energy is treated exactly and it is not required that densities pertaining to the domains are only weakly overlapping. We propose to treat each domain by a corrected perfect-pairing functional. On a few examples it is shown that the embedding reduced density matrix functional method (ERDMF) yields excellent results for molecules that are well described by a single Lewis structure even if strong static intra-domain or dynamic inter-domain correlation effects must be accounted for.

  2. Electron density in reasonably real metallic surfaces, including interchange and correlation effects

    International Nuclear Information System (INIS)

    Moraga, L.A.; Martinez, G.

    1981-01-01

    By means of a new method, the electron density in a jellium surface is calculated taking in account interchange and correlation effects; reproducing, in this way, the Lang and Kohn results. The new method is self-consistent but not iterative and hence is possible extend it to the solution of the same problem in more reasonably real metallic surfaces. (L.C.) [pt

  3. Resonant soft x-ray scattering and charge density waves in correlated systems

    NARCIS (Netherlands)

    Rusydi, Andrivo

    2006-01-01

    Summary This work describes results obtained on the study of charge density waves (CDW) in strongly correlated systems with a new experimental method: resonant soft x-ray scattering (RSXS). The basic motivation is the 1986 discovery by Bednorz and Müler of a new type of superconductor, based on Cu

  4. Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems

    NARCIS (Netherlands)

    Giesbertz, K.J.H.; van Leeuwen, Robert; von Barth, Ulf

    We put forward an approach for the development of a nonlocal density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc energy and an accurate corresponding xc potential even in difficult

  5. Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian S.

    2012-01-01

    while chemical bond strengths and absolute correlation energies are systematically underestimated. In this work we extend the RPA by including a parameter-free renormalized version of the adiabatic local-density (ALDA) exchange-correlation kernel. The renormalization consists of a (local) truncation...... of the ALDA kernel for wave vectors q > 2kF, which is found to yield excellent results for the homogeneous electron gas. In addition, the kernel significantly improves both the absolute correlation energies and atomization energies of small molecules over RPA and ALDA. The renormalization can...... be straightforwardly applied to other adiabatic local kernels....

  6. Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

    Science.gov (United States)

    Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

    2018-03-13

    Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

  7. Absolute choline concentration measured by quantitative proton MR spectroscopy correlates with cell density in meningioma

    Energy Technology Data Exchange (ETDEWEB)

    Yue, Qiang [University of Tsukuba, Department of Neurosurgery, Institute of Clinical Medicine, Tsukuba Science City, Ibaraki (Japan)]|[West China Hospital of Sichuan University, Huaxi MR Research Center, Department of Radiology, Chengdu (China); Shibata, Yasushi; Kawamura, Hiraku; Matsumura, Akira [University of Tsukuba, Department of Neurosurgery, Institute of Clinical Medicine, Tsukuba Science City, Ibaraki (Japan); Isobe, Tomonori [Kitasato University, Department of Medical Technology, School of Allied Health Sciences, Minato, Tokyo (Japan); Anno, Izumi [University of Tsukuba, Department of Radiology, Institute of Clinical Medicine, Tsukuba, Ibaraki (Japan); Gong, Qi-Yong [West China Hospital of Sichuan University, Huaxi MR Research Center, Department of Radiology, Chengdu (China)]|[University of Liverpool, Division of Medical Imaging, Faculty of Medicine, Liverpool (United Kingdom)

    2009-01-15

    This study was aimed to investigate the relationship between quantitative proton magnetic resonance spectroscopy (1H-MRS) and pathological changes in meningioma. Twenty-two meningioma cases underwent single voxel 1H-MRS (point-resolved spectroscopy sequence, repetition time/echo time = 2,000 ms/68, 136, 272 ms). Absolute choline (Cho) concentration was calculated using tissue water as the internal reference and corrected according to intra-voxel cystic/necrotic parts. Pathological specimens were stained with MIB-1 antibody to measure cell density and proliferation index. Correlation analysis was performed between absolute Cho concentration and cell density and MIB-1 labeled proliferation index. Average Cho concentration of all meningiomas before correction was 2.95 {+-} 0.86 mmol/kg wet weight. It was increased to 3.23 {+-} 1.15 mmol/kg wet weight after correction. Average cell density of all meningiomas was 333 {+-} 119 cells/HPF, and average proliferation index was 2.93 {+-} 5.72%. A linear, positive correlation between cell density and Cho concentration was observed (r = 0.650, P = 0.001). After correction of Cho concentration, the correlation became more significant (r = 0.737, P < 0.001). However, no significant correlation between Cho concentration and proliferation index was found. There seemed to be a positive correlation trend after correction of Cho concentration but did not reach significant level. Absolute Cho concentration, especially Cho concentration corrected according to intra-voxel cystic/necrotic parts, reflects cell density of meningioma. (orig.)

  8. Probing heterogeneous dynamics from spatial density correlation in glass-forming liquids.

    Science.gov (United States)

    Li, Yan-Wei; Zhu, You-Liang; Sun, Zhao-Yan

    2016-12-01

    We numerically investigate the connection between spatial density correlation and dynamical heterogeneity in glass-forming liquids. We demonstrate that the cluster size defined by the spatial aggregation of densely packed particles (DPPs) can better capture the difference between the dynamics of the Lennard-Jones glass model and the Weeks-Chandler-Andersen truncation model than the commonly used pair correlation functions. More interestingly, we compare the mobility of DPPs and loosely packed particles, and we find that high local density correlates well with slow dynamics in systems with relatively hard repulsive interactions but links to mobile ones in the system with soft repulsive interactions at one relaxation time scale. Our results show clear evidence that the above model dependence behavior stems from the hopping motion of DPPs at the end of the caging stage due to the compressive nature of soft repulsive spheres, which activates the dynamics of DPPs in the α relaxation stage.

  9. New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices.

    Science.gov (United States)

    Feixas, Ferran; Solà, Miquel; Barroso, Juan M; Ugalde, Jesus M; Matito, Eduard

    2014-08-12

    In this work we present the formulas for the calculation of exact three-center electron sharing indices (3c-ESI) and introduce two new approximate expressions for correlated wave functions. The 3c-ESI uses the third-order density, the diagonal of the third-order reduced density matrix, but the approximations suggested in this work only involve natural orbitals and occupancies. In addition, the first calculations of 3c-ESI using Valdemoro's, Nakatsuji's and Mazziotti's approximation for the third-order reduced density matrix are also presented for comparison. Our results on a test set of molecules, including 32 3c-ESI values, prove that the new approximation based on the cubic root of natural occupancies performs the best, yielding absolute errors below 0.07 and an average absolute error of 0.015. Furthemore, this approximation seems to be rather insensitive to the amount of electron correlation present in the system. This newly developed methodology provides a computational inexpensive method to calculate 3c-ESI from correlated wave functions and opens new avenues to approximate high-order reduced density matrices in other contexts, such as the contracted Schrödinger equation and the anti-Hermitian contracted Schrödinger equation.

  10. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    International Nuclear Information System (INIS)

    Sun, Jianwei; Yang, Zenghui; Peng, Haowei; Perdew, John P.

    2016-01-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  11. The large-scale correlations of multi-cell densities and profiles, implications for cosmic variance estimates

    OpenAIRE

    Codis, Sandrine; Bernardeau, Francis; Pichon, Christophe

    2016-01-01

    In order to quantify the error budget in the measured probability distribution functions of cell densities, the two-point statistics of cosmic densities in concentric spheres is investigated. Bias functions are introduced as the ratio of their two-point correlation function to the two-point correlation of the underlying dark matter distribution. They describe how cell densities are spatially correlated. They are computed here via the so-called large deviation principle in the quasi-linear reg...

  12. Measurements and correlations of density, viscosity, and vapour-liquid equilibrium for fluoro alcohols

    International Nuclear Information System (INIS)

    Zhang, Lianzheng; Xu, Dongmei; Gao, Jun; Zhao, Liwen; Zhang, Zhishan; Li, Chunlu

    2016-01-01

    Highlights: • The measurement of density and viscosity for two fluoro alcohols were carried out. • The density and viscosity data were correlated and good agreement were obtained. • Isobaric VLE data of two fluoro alcohol systems were measured at 101.3 kPa. • The experimental VLE data were well correlated with the Wilson and NRTL model. • The excess Gibbs free energies G E were estimated in this work. - Abstract: The measurements of density, viscosity for 2,2,3,3-tetrafluoro-1-propanol, 2,2,3,3,4,4,5,5-octafluoro-1-pentanol are reported at different temperatures and pressure of 101.3 kPa. The experimental values of densities and viscosities of the above two fluoro alcohols were correlated successfully by a second-order polynomial and by a Vogel–Tammann–Fulcher equation, respectively. Meanwhile, isobaric vapour-liquid equilibrium results for two binary systems of (methanol + 2,2,3,3,4,4,5,5-octafluoro-1-pentanol) and (2,2,3,3-tetrafluoro-1-propanol + 2,2,3,3,4,4,5,5-octafluoro-1-pentanol were determined by a modified Rose type still. Both the Herington area method and the van Ness point to point test method were adopted to confirm the thermodynamic consistency of the experimental VLE findings, for which the test results showed good thermodynamic consistency. The Wilson and non-random two-liquid (NRTL) activity coefficient models were used to correlate the measured VLE values at different temperatures. The correlation results indicate good agreement with the experimental values. Also the binary interaction parameters of the two activity coefficients models were regressed. With the calculation of G E , the negative deviation behaviour was observed for the two binary systems.

  13. Signed zeros of Gaussian vector fields - density, correlation functions and curvature

    CERN Document Server

    Foltin, G

    2003-01-01

    We calculate correlation functions of the (signed) density of zeros of Gaussian distributed vector fields. We are able to express correlation functions of arbitrary order through the curvature tensor of a certain abstract Riemann Cartan or Riemannian manifold. As an application, we discuss one- and two-point functions. The zeros of a two-dimensional Gaussian vector field model the distribution of topological defects in the high-temperature phase of two-dimensional systems with orientational degrees of freedom, such as superfluid films, thin superconductors and liquid crystals.

  14. Local Approximation of the Correlation Energy Functional in the Density Matrix Functional Theory

    Science.gov (United States)

    Yasuda, Koji

    2002-02-01

    A local approximation formula of the correlation energy functional Ec in terms of the first-order reduced density matrix (1-RDM) is presented. With the contracted Schrödinger equation the principal dependence of Ec on the natural occupation numbers ni is identified. Using the effective mass theory, Ec is expressed as a functional of the local density and the local variable, J = Σi(ni(1-ni)) \\|ϕi\\|2, where ϕi are the natural spin orbitals. This local approximation satisfies the homogeneous coordinate scaling relation, gives the exact result for a one-electron system, and is almost free from the exchange energy error. It reproduced about 90% of the correlation energies of atoms and molecules.

  15. Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

    Science.gov (United States)

    Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.

    2017-11-01

    Diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3 d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et al. [Science 355, 371 (2017), 10.1126/science.aag0410] in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VO2, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development. With our reference data, the accuracy of both the energy and the electron density can be monitored simultaneously, which is useful for functional development. So far, this kind of detailed high accuracy reference data for correlated materials has been absent from the literature.

  16. Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential

    Energy Technology Data Exchange (ETDEWEB)

    Ahuja, B.L., E-mail: blahuja@yahoo.ik [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Raykar, Veera; Joshi, Ritu [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Tiwari, Shailja [Department of Physics, Govt. Women Engineering College, Ajmer 305001, Rajasthan (India); Talreja, Sonal [Department of Computer Science, M.L. Sukhadia University, Udaipur 313001 (India); Choudhary, Gopal [Department of Physics, Techno India NJR Institute of Technology, Udaipur 313001, Rajasthan (India)

    2015-05-15

    We report Compton profiles of SnS and SnTe at a momentum resolution of 0.34 a.u. using a 20 Ci {sup 137}Cs Compton spectrometer. To compare our experimental data, we have also computed the theoretical Compton profiles using density functional theory within linear combination of atomic orbitals (LCAO) method. To interpret the relative nature of bonding in these compounds, we have scaled the experimental and theoretical Compton profiles on equal-valence-electron-density (EVED). On the basis of EVED profiles, it is seen that SnTe shows more covalent character than SnS. To rectify the substantial disagreement between experimental and theoretical band gaps, we have also presented the energy bands and density of states of both the compounds using full-potential linearized augmented plane wave method (FP-LAPW) including spin–orbit interaction within the PBEsol exchange-correlation potential.

  17. Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential

    Science.gov (United States)

    Ahuja, B. L.; Raykar, Veera; Joshi, Ritu; Tiwari, Shailja; Talreja, Sonal; Choudhary, Gopal

    2015-05-01

    We report Compton profiles of SnS and SnTe at a momentum resolution of 0.34 a.u. using a 20 Ci 137Cs Compton spectrometer. To compare our experimental data, we have also computed the theoretical Compton profiles using density functional theory within linear combination of atomic orbitals (LCAO) method. To interpret the relative nature of bonding in these compounds, we have scaled the experimental and theoretical Compton profiles on equal-valence-electron-density (EVED). On the basis of EVED profiles, it is seen that SnTe shows more covalent character than SnS. To rectify the substantial disagreement between experimental and theoretical band gaps, we have also presented the energy bands and density of states of both the compounds using full-potential linearized augmented plane wave method (FP-LAPW) including spin-orbit interaction within the PBEsol exchange-correlation potential.

  18. Correlated magnetic impurities in a superconductor: electron density profiles and robustness of superconductivity.

    Science.gov (United States)

    Sacramento, P D; Dugaev, V K; Vieira, V R; Araújo, M A N

    2010-01-20

    The insertion of magnetic impurities in a conventional superconductor leads to various effects. In this work we show that the electron density is affected by the spins (considered as classical) both locally and globally. The charge accumulation is solved self-consistently. This affects the transport properties along magnetic domain walls. Also, we show that superconductivity is more robust if the spin locations are not random but correlated. © 2010 IOP Publishing Ltd

  19. A new access density definition and its correlation with crash rates by microscopic traffic simulation method.

    Science.gov (United States)

    Huang, Bing; Zhang, Yu; Lu, Linjun; Lu, Jian John

    2014-03-01

    Better access management can improve highway safety by reducing potential crashes and conflicts. To make adequate access management decisions, it is essential to understand the impact of different access types on roadway safety, usually represented by the crash rate of a roadway segment. The objective of this paper is to propose a new access density definition reflecting the impact of traffic speed variation of different access types. The traffic speed variation was obtained from a microscopic traffic simulation software package TSIS-CORSIM. A sample roadway Temple Terrace Highway was selected to perform traffic simulation. Access Weight was obtained from traffic speed variation, and access density was obtained from access weight. The proposed access density was then compared with the existing definition by analyzing their correlations with crash rates on one suburban street in Temple Terrace, Florida. The comparison demonstrates that crash rates are more highly correlated with the proposed access density than that in the previous study, which is helpful for Federal Highway Administration (FHWA), United States Department of Transportation (USDOT), and transportation consulting companies to regulate the construction, management and design of roadway segments. Copyright © 2013 Elsevier Ltd. All rights reserved.

  20. Background enhancement in breast MR: Correlation with breast density in mammography and background echotexture in ultrasound

    International Nuclear Information System (INIS)

    Ko, Eun Sook; Lee, Byung Hee; Choi, Hye Young; Kim, Rock Bum; Noh, Woo-Chul

    2011-01-01

    Objective: This study aimed to determine whether background enhancement on MR was related to mammographic breast density or ultrasonographic background echotexture in premenopausal and postmenopausal women. Materials and methods: We studied 142 patients (79 premenopausal, 63 postmenopausal) who underwent mammography, ultrasonography, and breast MR. We reviewed the mammography for overall breast density of the contralateral normal breast according to the four-point scale of the BI-RADS classification. Ultrasound findings were classified as homogeneous or heterogeneous background echotexture according to the BI-RADS lexicon. We rated background enhancement on a contralateral breast MR into four categories based on subtraction images: absent, mild, moderate, and marked. All imaging findings were interpreted independently by two readers without knowledge of menstrual status, imaging findings of other modalities. Results: There were significant differences between the premenopausal and postmenopausal group in distribution of mammographic breast density, ultrasonographic background echotexture, and degree of background enhancement. Regarding the relationship between mammographic density and background enhancement, there was no significant correlation. There was significant relationship between ultrasonographic background echotexture and background enhancement in both premenopausal and postmenopausal groups. Conclusion: There is a significant correlation between ultrasonographic background echotexture and background enhancement in MR regardless of menopausal status. Interpreting breast MR, or scheduling for breast MR of women showing heterogeneous background echotexture needs more caution.

  1. Efficiently accounting for ion correlations in electrokinetic nanofluidic devices using density functional theory.

    Science.gov (United States)

    Gillespie, Dirk; Khair, Aditya S; Bardhan, Jaydeep P; Pennathur, Sumita

    2011-07-15

    The electrokinetic behavior of nanofluidic devices is dominated by the electrical double layers at the device walls. Therefore, accurate, predictive models of double layers are essential for device design and optimization. In this paper, we demonstrate that density functional theory (DFT) of electrolytes is an accurate and computationally efficient method for computing finite ion size effects and the resulting ion-ion correlations that are neglected in classical double layer theories such as Poisson-Boltzmann. Because DFT is derived from liquid-theory thermodynamic principles, it is ideal for nanofluidic systems with small spatial dimensions, high surface charge densities, high ion concentrations, and/or large ions. Ion-ion correlations are expected to be important in these regimes, leading to nonlinear phenomena such as charge inversion, wherein more counterions adsorb at the wall than is necessary to neutralize its surface charge, leading to a second layer of co-ions. We show that DFT, unlike other theories that do not include ion-ion correlations, can predict charge inversion and other nonlinear phenomena that lead to qualitatively different current densities and ion velocities for both pressure-driven and electro-osmotic flows. We therefore propose that DFT can be a valuable modeling and design tool for nanofluidic devices as they become smaller and more highly charged. Copyright © 2011 Elsevier Inc. All rights reserved.

  2. Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

    DEFF Research Database (Denmark)

    Wellendorff, Jess; Lundgård, Keld Troen; Møgelhøj, Andreas

    2012-01-01

    A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We demonstrate that such methods enable well-behaved exchange-correlation approximations in very flexible model spaces, thus avoiding the overfit......A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We demonstrate that such methods enable well-behaved exchange-correlation approximations in very flexible model spaces, thus avoiding...... the energetics of intramolecular and intermolecular, bulk solid, and surface chemical bonding, and the developed optimization method explicitly handles making the compromise based on the directions in model space favored by different materials properties. The approach is applied to designing the Bayesian error...... estimation functional with van der Waals correlation (BEEF-vdW), a semilocal approximation with an additional nonlocal correlation term. Furthermore, an ensemble of functionals around BEEF-vdW comes out naturally, offering an estimate of the computational error. An extensive assessment on a range of data...

  3. Using ring width correlations to study the effects of plantation density on wood density and anatomical properties of red pine (Pinus resinosa Ait.)

    Science.gov (United States)

    J. Y. Zhu; C. T. Scott; K. L. Scallon; G. C. Myers

    2006-01-01

    This study demonstrated that average ring width (or average annual radial growth rate) is a reliable parameter to quantify the effects of tree plantation ndensity (growth suppression) on wood density and tracheid anatomical properties. The average ring width successfully correlated wood density and tracheid anatomical properties of red pines (Pinus resinosa Ait.) from...

  4. Improved correlation between CT emphysema quantification and pulmonary function test by density correction of volumetric CT data based on air and aortic density

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Song Soo [Department of Radiology, Chungnam National University Hospital, Chungnam National University School of Medicine (Korea, Republic of); Seo, Joon Beom, E-mail: seojb@amc.seoul.kr [Department of Radiology, University of Ulsan College of Medicine, Asan Medical Center (Korea, Republic of); Kim, Namkug; Chae, Eun Jin [Department of Radiology, University of Ulsan College of Medicine, Asan Medical Center (Korea, Republic of); Lee, Young Kyung [Department of Radiology, Kyung Hee University Hospital at Gangdong (Korea, Republic of); Oh, Yeon Mok; Lee, Sang Do [Division of Pulmonology, Department of Internal Medicine, University of Ulsan College of Medicine, Asan Medical Center (Korea, Republic of)

    2014-01-15

    Objectives: To determine the improvement of emphysema quantification with density correction and to determine the optimal site to use for air density correction on volumetric computed tomography (CT). Methods: Seventy-eight CT scans of COPD patients (GOLD II–IV, smoking history 39.2 ± 25.3 pack-years) were obtained from several single-vendor 16-MDCT scanners. After density measurement of aorta, tracheal- and external air, volumetric CT density correction was conducted (two reference values: air, −1000 HU/blood, +50 HU). Using in-house software, emphysema index (EI) and mean lung density (MLD) were calculated. Differences in air densities, MLD and EI prior to and after density correction were evaluated (paired t-test). Correlation between those parameters and FEV{sub 1} and FEV{sub 1}/FVC were compared (age- and sex adjusted partial correlation analysis). Results: Measured densities (HU) of tracheal- and external air differed significantly (−990 ± 14, −1016 ± 9, P < 0.001). MLD and EI on original CT data, after density correction using tracheal- and external air also differed significantly (MLD: −874.9 ± 27.6 vs. −882.3 ± 24.9 vs. −860.5 ± 26.6; EI: 16.8 ± 13.4 vs. 21.1 ± 14.5 vs. 9.7 ± 10.5, respectively, P < 0.001). The correlation coefficients between CT quantification indices and FEV{sub 1}, and FEV{sub 1}/FVC increased after density correction. The tracheal air correction showed better results than the external air correction. Conclusion: Density correction of volumetric CT data can improve correlations of emphysema quantification and PFT.

  5. Correlation between the High Density Lipoprotein and its Subtypes in Coronary Heart Disease

    Directory of Open Access Journals (Sweden)

    Fen Gao

    2016-05-01

    Full Text Available Background/Aims: To detect the changes of high density lipoprotein (HDL and its subtypes in serum of patients with coronary heart disease (CHD. Methods: 337 hospitalized patients were selected from our hospital during August, 2014 - January, 2015, and divided into CHD group (n = 190 and control group (n = 127. Lipoprint lipoprotein analyzer was used to classify low density lipoprotein (LDL particle size and its sub-components, as well as HDL particle size and its sub-components. The changes of the subtypes in patients with CHD were statistically analyzed. The possible mechanism was explored. Results: (1 Compared with the control group, the concentration of HDL in CHD patients reduced, HDLL significantly decreased (P S increased (P L had the most significant decreased; (3 HDL and all HDL subtypes were positively correlated with apolipoprotein A-I (apoA-I, of which, HDLL had the biggest correlation with apoA-I (P M had a maximum correlation with HDL (P Conclusion: HDL maturation disorders existed in the serum of CHD patients, HDLL may be protected factor for CHD, whose decrease was closely related wit the risk increase of CHD. The cardiovascular protection function of HDLL may be related with apoA-I content.

  6. Bone mineral density and computer tomographic measurements in correlation with failure strength of equine metacarpal bones

    Directory of Open Access Journals (Sweden)

    Péter Tóth

    2014-01-01

    Full Text Available Information regarding bone mineral density and fracture characteristics of the equine metacarpus are lacking. The aim of this study was to characterize the relationship between mechanical properties of the equine metacarpal bone and its biomechanical and morphometric properties. Third metacarpal bones were extracted from horses euthanized unrelated to musculoskeletal conditions. In total, bone specimens from 26 front limbs of 13 horses (7.8 ± 5.8 years old including Lipizzaner (n = 5, Hungarian Warmblood (n = 2, Holsteiner (n = 2, Thoroughbred (n = 1, Hungarian Sporthorse (n = 1, Friesian (n = 1, and Shagya Arabian (n = 1 were collected. The horses included 7 mares, 4 stallions and 2 geldings. Assessment of the bone mineral density of the whole bone across four specific regions of interest was performed using dual-energy X-ray absorptiometry. The bones were scanned using a computer tomographic scanner to measure cross-sectional morphometric properties such as bone mineral density and cross-sectional dimensions including cortical area and cortical width. Mechanical properties (breaking force, bending strength, elastic modulus were determined by a 3-point bending test. Significant positive linear correlations were found between the breaking force and bone mineral density of the entire third metacarpal bones (P P P in vivo investigations.

  7. Liquid direct correlation function, singlet densities and the theory of freezing

    International Nuclear Information System (INIS)

    March, N.H.; Tosi, M.P.

    1981-04-01

    We have examined the solutions for the singlet density rho(r) in the hierarchical equation connecting rho(r) with the liquid direct correlation function c(r). In addition to the homogeneous solution rho(r)=rhosub(liquid), we exhibit a periodic solution which can co-exist with the liquid solution. If the defining equation for this is linearized, we recover the bifurcation condition of Lovett and Buff. We stress the difference between the two treatments as that between first and second-order transitions. It turns out that the treatment presented here leads to the same periodic density as that derived, using the hypernetted chain approximation, by Ramakrishnan and Yussouff in their theory of freezing. Invoking that approximation is shown thereby to be inessential. (author)

  8. Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

    DEFF Research Database (Denmark)

    Cornaton, Y.; Stoyanova, A.; Jensen, Hans Jørgen Aagaard

    2013-01-01

    An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alternative separation was initially proposed by Toulouse and relies on a long-range-interacting wave function instead...... of the noninteracting Kohn-Sham one. When second-order corrections to the density are neglected, the energy expression reduces to a range-separated double-hybrid (RSDH) type of functional, RSDHf, where "f" stands for "full-range integrals" as the regular full-range interaction appears explicitly in the energy...... on the potential energy curves in the equilibrium region, improving the accuracy of binding energies and equilibrium bond distances when second-order perturbation theory is appropriate....

  9. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

    Science.gov (United States)

    Gagliardi, Laura; Truhlar, Donald G; Li Manni, Giovanni; Carlson, Rebecca K; Hoyer, Chad E; Bao, Junwei Lucas

    2017-01-17

    The electronic energy of a system provides the Born-Oppenheimer potential energy for internuclear motion and thus determines molecular structure and spectra, bond energies, conformational energies, reaction barrier heights, and vibrational frequencies. The development of more efficient and more accurate ways to calculate the electronic energy of systems with inherently multiconfigurational electronic structure is essential for many applications, including transition metal and actinide chemistry, systems with partially broken bonds, many transition states, and most electronically excited states. Inherently multiconfigurational systems are called strongly correlated systems or multireference systems, where the latter name refers to the need for using more than one ("multiple") configuration state function to provide a good zero-order reference wave function. This Account describes multiconfiguration pair-density functional theory (MC-PDFT), which was developed as a way to combine the advantages of wave function theory (WFT) and density functional theory (DFT) to provide a better treatment of strongly correlated systems. First we review background material: the widely used Kohn-Sham DFT (which uses only a single Slater determinant as reference wave function), multiconfiguration WFT methods that treat inherently multiconfigurational systems based on an active space, and previous attempts to combine multiconfiguration WFT with DFT. Then we review the formulation of MC-PDFT. It is a generalization of Kohn-Sham DFT in that the electron kinetic energy and classical electrostatic energy are calculated from a reference wave function, while the rest of the energy is obtained from a density functional. However, there are two main differences with respent to Kohn-Sham DFT: (i) The reference wave function is multiconfigurational rather than being a single Slater determinant. (ii) The density functional is a function of the total density and the on-top pair density rather than

  10. Correlated electron dynamics and memory in time-dependent density functional theory

    International Nuclear Information System (INIS)

    Thiele, Mark

    2009-01-01

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  11. Correlated electron dynamics and memory in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Mark

    2009-07-28

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  12. Analysis of the enhanced negative correlation between electron density and electron temperature related to earthquakes

    Science.gov (United States)

    Shen, X. H.; Zhang, X.; Liu, J.; Zhao, S. F.; Yuan, G. P.

    2015-04-01

    Ionospheric perturbations in plasma parameters have been observed before large earthquakes, but the correlation between different parameters has been less studied in previous research. The present study is focused on the relationship between electron density (Ne) and temperature (Te) observed by the DEMETER (Detection of Electro-Magnetic Emissions Transmitted from Earthquake Regions) satellite during local nighttime, in which a positive correlation has been revealed near the equator and a weak correlation at mid- and low latitudes over both hemispheres. Based on this normal background analysis, the negative correlation with the lowest percent in all Ne and Te points is studied before and after large earthquakes at mid- and low latitudes. The multiparameter observations exhibited typical synchronous disturbances before the Chile M8.8 earthquake in 2010 and the Pu'er M6.4 in 2007, and Te varied inversely with Ne over the epicentral areas. Moreover, statistical analysis has been done by selecting the orbits at a distance of 1000 km and ±7 days before and after the global earthquakes. Enhanced negative correlation coefficients lower than -0.5 between Ne and Te are found in 42% of points to be connected with earthquakes. The correlation median values at different seismic levels show a clear decrease with earthquakes larger than 7. Finally, the electric-field-coupling model is discussed; furthermore, a digital simulation has been carried out by SAMI2 (Sami2 is Another Model of the Ionosphere), which illustrates that the external electric field in the ionosphere can strengthen the negative correlation in Ne and Te at a lower latitude relative to the disturbed source due to the effects of the geomagnetic field. Although seismic activity is not the only source to cause the inverse Ne-Te variations, the present results demonstrate one possibly useful tool in seismo-electromagnetic anomaly differentiation, and a comprehensive analysis with multiple parameters helps to

  13. Cubic scaling algorithms for RPA correlation using interpolative separable density fitting

    Science.gov (United States)

    Lu, Jianfeng; Thicke, Kyle

    2017-12-01

    We present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in χ0 by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method.

  14. Multiflavor correlation functions in non-Abelian gauge theories at finite fermion density in two dimensions

    International Nuclear Information System (INIS)

    Christiansen, H.R.; Schaposnik, F.A.

    1996-09-01

    We compute vacuum expectation values of products of fermion bilinear for two-dimensional Quantum Chromodynamics at finite flavored fermion densities. We introduce the chemical potential as an external charge distribution within the path-integral approach and carefully analyse the contribution of different topological sectors to fermion correlators. We show the existence of chiral condensates exhibiting an oscillatory inhomogeneous behavior as a function of a chemical potential matrix. This is exact and goes in the same direction as the behavior found is QCD 4 within the large N approximation. (author). 29 refs., 10 figs

  15. Multiflavor correlation functions in non-Abelian gauge theories at finite fermion density in two dimensions

    Energy Technology Data Exchange (ETDEWEB)

    Christiansen, H.R. [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Schaposnik, F.A. [La Plata Univ. Nacional (Argentina). Dept. de Fisica

    1996-09-01

    We compute vacuum expectation values of products of fermion bilinear for two-dimensional Quantum Chromodynamics at finite flavored fermion densities. We introduce the chemical potential as an external charge distribution within the path-integral approach and carefully analyse the contribution of different topological sectors to fermion correlators. We show the existence of chiral condensates exhibiting an oscillatory inhomogeneous behavior as a function of a chemical potential matrix. This is exact and goes in the same direction as the behavior found is QCD{sub 4} within the large N approximation. (author). 29 refs., 10 figs.

  16. Correlations in the three-dimensional Lyman-alpha forest contaminated by high column density absorbers

    Science.gov (United States)

    Rogers, Keir K.; Bird, Simeon; Peiris, Hiranya V.; Pontzen, Andrew; Font-Ribera, Andreu; Leistedt, Boris

    2018-03-01

    Correlations measured in three dimensions (3D) in the Lyman-alpha forest are contaminated by the presence of the damping wings of high column density (HCD) absorbing systems of neutral hydrogen (HI; having column densities N (H I) > 1.6 × 10^{17} atoms cm^{-2}), which extend significantly beyond the redshift-space location of the absorber. We measure this effect as a function of the column density of the HCD absorbers and redshift by measuring 3D flux power spectra in cosmological hydrodynamical simulations from the Illustris project. Survey pipelines exclude regions containing the largest damping wings. We find that, even after this procedure, there is a scale-dependent correction to the 3D Lyman-alpha forest flux power spectrum from residual contamination. We model this residual using a simple physical model of the HCD absorbers as linearly biased tracers of the matter density distribution, convolved with their Voigt profiles and integrated over the column density distribution function. We recommend the use of this model over existing models used in data analysis, which approximate the damping wings as top-hats and so miss shape information in the extended wings. The simple "linear Voigt model" is statistically consistent with our simulation results for a mock residual contamination up to small scales (|k| 0.4 h Mpc^{-1} for small damped Lyman-alpha absorbers; HCD absorbers with N (H I) ˜ 10^{21} atoms cm^{-2}). However, these systems are in any case preferentially removed from survey data. Our model is appropriate for an accurate analysis of the baryon acoustic oscillations (BAO) feature. It is additionally essential for reconstructing the full shape of the 3D flux power spectrum.

  17. Analysis of the enhanced negative correlation between electron density and electron temperature related to earthquakes

    Directory of Open Access Journals (Sweden)

    X. H. Shen

    2015-04-01

    Full Text Available Ionospheric perturbations in plasma parameters have been observed before large earthquakes, but the correlation between different parameters has been less studied in previous research. The present study is focused on the relationship between electron density (Ne and temperature (Te observed by the DEMETER (Detection of Electro-Magnetic Emissions Transmitted from Earthquake Regions satellite during local nighttime, in which a positive correlation has been revealed near the equator and a weak correlation at mid- and low latitudes over both hemispheres. Based on this normal background analysis, the negative correlation with the lowest percent in all Ne and Te points is studied before and after large earthquakes at mid- and low latitudes. The multiparameter observations exhibited typical synchronous disturbances before the Chile M8.8 earthquake in 2010 and the Pu'er M6.4 in 2007, and Te varied inversely with Ne over the epicentral areas. Moreover, statistical analysis has been done by selecting the orbits at a distance of 1000 km and ±7 days before and after the global earthquakes. Enhanced negative correlation coefficients lower than −0.5 between Ne and Te are found in 42% of points to be connected with earthquakes. The correlation median values at different seismic levels show a clear decrease with earthquakes larger than 7. Finally, the electric-field-coupling model is discussed; furthermore, a digital simulation has been carried out by SAMI2 (Sami2 is Another Model of the Ionosphere, which illustrates that the external electric field in the ionosphere can strengthen the negative correlation in Ne and Te at a lower latitude relative to the disturbed source due to the effects of the geomagnetic field. Although seismic activity is not the only source to cause the inverse Ne–Te variations, the present results demonstrate one possibly useful tool in seismo-electromagnetic anomaly differentiation, and a comprehensive analysis with multiple

  18. Correlation between serum anyloid a low density lipoprotein and genotoxicity in smokers

    International Nuclear Information System (INIS)

    Jamil, A.; Rashid, A.; Majeed, A.; Naveed, A.K.

    2018-01-01

    Objective:To investigate the relation between serum amyloid A-low density lipoprotein (SAA-LDL) and genotoxicity in smokers. Study Design:An experimental study. Place and Duration of Study:Army Medical College, Rawalpindi and National Institute of Health (NIH), Islamabad, from June 2014 to February 2015. Methodology:Seventy healthy Sprague Dawley rats were purchased from NIH and exposed to cigarette smoke in smoke chamber for three months. Blood samples were drawn from each rat at the end of the study period. SAA-LDL was determined by enzyme-linked immunosorbent assay (ELISA). Genotoxicity was assessed by cytokinesis block micronucleus (CBMN) assay. Pearson correlation was used to find correlation between SAA-LDL and genotoxicity. Results:Strong positive correlation was found between SAA-LDL and micronuclei frequency in smoke-exposed rats (r=0.799, N=70, p <0.01). Conclusion:Statistically significant strong positive correlation between SAA-LDL and genotoxicity in smoke-exposed rats shows that changes in one is associated with changes in other and vice versa. (author)

  19. Numerosity but not texture-density discrimination correlates with math ability in children.

    Science.gov (United States)

    Anobile, Giovanni; Castaldi, Elisa; Turi, Marco; Tinelli, Francesca; Burr, David C

    2016-08-01

    Considerable recent work suggests that mathematical abilities in children correlate with the ability to estimate numerosity. Does math correlate only with numerosity estimation, or also with other similar tasks? We measured discrimination thresholds of school-age (6- to 12.5-years-old) children in 3 tasks: numerosity of patterns of relatively sparse, segregatable items (24 dots); numerosity of very dense textured patterns (250 dots); and discrimination of direction of motion. Thresholds in all tasks improved with age, but at different rates, implying the action of different mechanisms: In particular, in young children, thresholds were lower for sparse than textured patterns (the opposite of adults), suggesting earlier maturation of numerosity mechanisms. Importantly, numerosity thresholds for sparse stimuli correlated strongly with math skills, even after controlling for the influence of age, gender and nonverbal IQ. However, neither motion-direction discrimination nor numerosity discrimination of texture patterns showed a significant correlation with math abilities. These results provide further evidence that numerosity and texture-density are perceived by independent neural mechanisms, which develop at different rates; and importantly, only numerosity mechanisms are related to math. As developmental dyscalculia is characterized by a profound deficit in discriminating numerosity, it is fundamental to understand the mechanism behind the discrimination. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

  20. Power Doppler ultrasound of breast cancer: Correlation with histologic microvessel density and lymph node metastasis

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Eun Kyung; Lee, Yong Hee; Son, Hong Ju; Oh, Ki Keun; Chung, Hyun Cheol; Lee, Kyong Sik [Yonsei University College of Medicine, Seoul (Korea, Republic of)

    2000-12-15

    To evaluate how breast cancer vascularity detected by power Doppler sonography correlates with microvessel density(MVD) and lymph node involvement. Power Doppler US was performed on 47 patients with pathologically diagnosed invasive ductal carcinoma. According to the presense or absence of vessels, power Doppler findings were categorized regarding total tumors and tumors less than 2 cm. MVD was assessed immunohistochemically using polyclonal antisera against factor VIII. Tumor vascularity was correlated with MVD and lymph node involvement. Among 47 infiltrating ductal carcinomas, 35 (74.5%) cases were vascular and 12 (25.5%) cases were avascular on power Doppler US. The mean MVD of the vascular and avascular carcinomas did not show any statistical difference. However, lymph mode involvement showed significant statistical difference between the two groups (51.4% versus 25.0%, p=0.036), even though in cancers less than 2 cm (40% versus 22.2%, p=0.047). Breast cancer vascularity detected by power Doppler sonography was not correlated with MVD but correlated with lymph node involvement. So we suggest that power Doppler sonography may be useful for predicting lymph node metastasis.

  1. Bone mineral density: correlation between the lumbar spine, proximal femur and Radius in northern Thai women.

    Science.gov (United States)

    Namwongprom, Sirianong; Ekmahachai, Molrudee; Vilasdechanon, Nonglak; Klaipetch, Alisa; Wongboontan, Chanpen; Boonyaprapa, Sombut

    2011-06-01

    To determine the correlation of bone mineral density (BMD) in lumbar spine, proximal femur and 1/3 radius in northern Thai women. The data of this study was collected from the medical records and the BMD results of 885 perimenopausal and postmenopausal women who had the BMD measurement in Division of Nuclear Medicine, Department of Radiology, Faculty of Medicine, Chiang Mai University between January and December 2007. BMD was measured using dual-energy X-ray absorptiometry (Hologic, QDR-4500C). Mean age (+/- SD) was 58.7 +/- 9.9 year. The lowest T-score was found 51.6% at lumbar spine (LS), 29.2% at 1/3 radius, 13.8% at femoral neck (FN), 2.9% at total femur (TF) and 2.5% at trochanter region (TR). We found a significant correlation between age, BMI, duration of menopause, and BMD at the LS, TFE FN, TR and 1/3 radius (p radius were 0.708, 0.667, 0.721 and 0.633, respectively (p < 0 01). Women with perimenopausal status had higher height and BMD values at all five observed sites than postmenopausal women (p < 0.01). The present found a good correlation of the BMD from various skeletal sites. Interestingly, the correlation was found highest between the LS vs. TR and TF vs. TR region. Clearly, estrogen-deficient plays important role on the low BMD values in all skeletal sites.

  2. Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

    International Nuclear Information System (INIS)

    Goodpaster, Jason D.; Barnes, Taylor A.; Miller, Thomas F.; Manby, Frederick R.

    2014-01-01

    We analyze the sources of error in quantum embedding calculations in which an active subsystem is treated using wavefunction methods, and the remainder using density functional theory. We show that the embedding potential felt by the electrons in the active subsystem makes only a small contribution to the error of the method, whereas the error in the nonadditive exchange-correlation energy dominates. We test an MP2 correction for this term and demonstrate that the corrected embedding scheme accurately reproduces wavefunction calculations for a series of chemical reactions. Our projector-based embedding method uses localized occupied orbitals to partition the system; as with other local correlation methods, abrupt changes in the character of the localized orbitals along a reaction coordinate can lead to discontinuities in the embedded energy, but we show that these discontinuities are small and can be systematically reduced by increasing the size of the active region. Convergence of reaction energies with respect to the size of the active subsystem is shown to be rapid for all cases where the density functional treatment is able to capture the polarization of the environment, even in conjugated systems, and even when the partition cuts across a double bond

  3. New correlation potential for the local-spin-density functional formalism. II

    International Nuclear Information System (INIS)

    Kolar, M.; Farkas, L.

    1982-01-01

    Using the new parameterization for the correlation potential which seems to be the best that is at present available within the local-spin-density (LSD) functional formalism, the Fermi contact term in light atoms (up to Ni) is calculated. Although the overall improvement of the previous LSD results is obtained, discrepancy between theory and experiment remains rather large. It seems that the local approximation for exchange and correlation fails to predict such quantities as magnetic-moment density near the nucleus. It is also shown that the self-interaction correction does not remedy this failure. Further, the effect of the nonzero nuclear radius is investigated and found to be most important in the lightest atoms (e.g. a factor of 0.664 appears in the case of Li). This fact was omitted in all previous calculations and throws doubt on the reported excellent agreement of the results of many-body perturbation theory with experiment. It was also verified that the contact approximation of the Fermi contact term is really good enough. (author)

  4. Angiogenesis in Paget's Disease of the Vulva and the Breast: Correlation with Microvessel Density

    Directory of Open Access Journals (Sweden)

    Patricia E. Ellis

    2012-01-01

    Full Text Available Our understanding of the pathogenesis of Paget's disease of the vulva and the breast remains limited. Current evidence supports the fact that angiogenesis plays an important role in the pathogenesis of several diseases. Therefore, we sought to define its role, as correlated with microvessel density, in Paget's disease of the vulva and the breast. Microvessels were analysed using anti-von Willebrand factor antibody in 105 cases of Paget's disease of the vulva and the breast comprising 71 cases of Paget's disease of the vulva, including 8 cases with invasive disease, and 34 cases of Paget's disease of the breast. The latter included 12 cases with DCIS, 5 cases with both DCIS and invasive carcinoma, and 6 with carcinoma alone. Eleven cases had no underlying tumour identified. Increased microvessel density was demonstrated in Paget's disease of the breast with DCIS and with carcinoma alone compared to Paget's disease of the breast alone, <0.08 and <0.013, respectively. There were no significant differences in microvessel density in the vulval cases. Neovascularisation is an important process in the development of Paget's disease of the breast. Other biological and molecular processes are more involved in the pathogenesis of Paget's disease of the vulva.

  5. Local and Landscape Correlates of Spider Activity Density and Species Richness in Urban Gardens.

    Science.gov (United States)

    Otoshi, Michelle D; Bichier, Peter; Philpott, Stacy M

    2015-08-01

    Urbanization is a major threat to arthropod biodiversity and abundance due to reduction and loss of suitable natural habitat. Green spaces and small-scale agricultural areas may provide habitat and resources for arthropods within densely developed cities. We studied spider activity density (a measure of both abundance and degree of movement) and diversity in urban gardens in Santa Cruz, Santa Clara, and Monterey counties in central California, USA. We sampled for spiders with pitfall traps and sampled 38 local site characteristics for 5 mo in 19 garden sites to determine the relative importance of individual local factors. We also analyzed 16 landscape variables at 500-m and 1-km buffers surrounding each garden to determine the significance of landscape factors. We identified individuals from the most common families to species and identified individuals from other families to morphospecies. Species from the families Lycosidae and Gnaphosidae composed 81% of total adult spider individuals. Most of the significant factors that correlated with spider activity density and richness were local rather than landscape factors. Spider activity density and richness increased with mulch cover and flowering plant species, and decreased with bare soil. Thus, changes in local garden management have the potential to promote diversity of functionally important spiders in urban environments. © The Authors 2015. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  6. Correlations between U.S. county annual cancer incidence and population density.

    Science.gov (United States)

    Vares, David Ae; St-Pierre, Linda S; Persinger, Michael A

    2015-01-01

    Population density implicitly involves specific distances between living individuals who exhibit biophysical forces and energies. Objective was to investigate major data bases of cancer incidence and population data to help understand the emergent properties of diseases that become apparent only when large populations and areas are considered. Correlation analyses of the annual incidence (years 2007 to 2011) of cancer in counties (2,885) of the U.S. and population densities were convergent with these quantitative predictions and suggested an inflection threshold around 50 people per square mile. The potential role of subtle or even "non-local" factors coupled to averaged population density in the viability and mortality of the human species may serve as alternative explanations to the attribution of malignancy to "chance" factors. Calculations indicated average distances between the electric force dipole of the brains or bodies of human beings generate forces known to affect DNA extension and when distributed over the Compton wavelength of the electron could produce energies sufficient to affect the binding of base nucleotides. An inclusive science of human ecology might benefit from considering subtle forces and energies associated with the individual members within the habitat that could determine the probability of cellular anomalies.

  7. Correlation Between Bone Density and Instantaneous Torque at Implant Site Preparation: A Validation on Polyurethane Foam Blocks of a Device Assessing Density of Jawbones.

    Science.gov (United States)

    Di Stefano, Danilo Alessio; Arosio, Paolo

    2016-01-01

    Bone density at implant placement sites is one of the key factors affecting implant primary stability, which is a determinant for implant osseointegration and rehabilitation success. Site-specific bone density assessment is, therefore, of paramount importance. Recently, an implant micromotor endowed with an instantaneous torque-measuring system has been introduced. The aim of this study was to assess the reliability of this system. Five blocks with different densities (0.16, 0.26, 0.33, 0.49, and 0.65 g/cm(3)) were used. A single trained operator measured the density of one of them (0.33 g/cm(3)), by means of five different devices (20 measurements/device). The five resulting datasets were analyzed through the analysis of variance (ANOVA) model to investigate interdevice variability. As differences were not significant (P = .41), the five devices were each assigned to a different operator, who collected 20 density measurements for each block, both under irrigation (I) and without irrigation (NI). Measurements were pooled and averaged for each block, and their correlation with the actual block-density values was investigated using linear regression analysis. The possible effect of irrigation on density measurement was additionally assessed. Different devices provided reproducible, homogenous results. No significant interoperator variability was observed. Within the physiologic range of densities (> 0.30 g/cm(3)), the linear regression analysis showed a significant linear correlation between the mean torque measurements and the actual bone densities under both drilling conditions (r = 0.990 [I], r = 0.999 [NI]). Calibration lines were drawn under both conditions. Values collected under irrigation were lower than those collected without irrigation at all densities. The NI/I mean torque ratio was shown to decrease linearly with density (r = 0.998). The mean error introduced by the device-operator system was less than 10% in the range of normal jawbone density

  8. Correlates of bone mineral density among postmenopausal women of African Caribbean ancestry: Tobago women's health study.

    Science.gov (United States)

    Hill, Deanna D; Cauley, Jane A; Bunker, Clareann H; Baker, Carol E; Patrick, Alan L; Beckles, Gloria L A; Wheeler, Victor W; Zmuda, Joseph M

    2008-07-01

    Population dynamics predict a drastic growth in the number of older minority women, and resultant increases in the number of fractures. Low bone mineral density (BMD) is an important risk factor for fracture. Many studies have identified the lifestyle and health-related factors that correlate with BMD in Whites. Few studies have focused on non-Whites. The objective of the current analyses is to examine the lifestyle, anthropometric and health-related factors that are correlated with BMD in a population based cohort of Caribbean women of West African ancestry. We enrolled 340 postmenopausal women residing on the Caribbean Island of Tobago. Participants completed a questionnaire and had anthropometric measures taken. Hip BMD was measured by DXA. We estimated volumetric BMD by calculating bone mineral apparent density (BMAD). BMD was >10% and >25% higher across all age groups in Tobagonian women compared to US non-Hispanic Black and White women, respectively. In multiple linear regression models, 35-36% of the variability in femoral neck and total hip BMD respectively was predicted. Each 16-kg (one standard deviation (SD)) increase in weight was associated with 5% higher BMD; and weight explained over 10% of the variability of BMD. Each 8-year (1 SD) increase in age was associated with 5% lower BMD. Current use of both thiazide diuretics and oral hypoglycemic medication were associated with 4-5% higher BMD. For femoral neck BMAD, 26% of the variability was explained by a multiple linear regression model. Current statin use was associated with 5% higher BMAD and a history of breast feeding or coronary heart disease was associated with 1-1.5% of higher BMAD. In conclusion, African Caribbean women have the highest BMD on a population level reported to date for women. This may reflect low European admixture. Correlates of BMD among Caribbean women of West African ancestry were similar to those reported for U.S. Black and White women.

  9. Correlation of Spinal Deformity Index and Bone Mineral Density in Postmenopausal Osteoporotic Women

    Directory of Open Access Journals (Sweden)

    Baha Çelik

    2004-03-01

    Full Text Available Lumbar spine is the most frequently effected skeletal site by bone loss due to menopause in women. Therefore increased dorsal kyphosis and spinal deformity are the most common problems in postmenopausal women with spinal osteoporosis. The aim of this study was to evaluate the relationship between spinal deformity index (SDI and bone mineral density in postmenopausal women with spinal osteoporosis.Fifty women aged 51-80 years were examined in the study. In all cases age, weight, height, body mass index, menopause duration and menopause age were examined. The mean age was 64.60+/-8.01. The spinal deformity index (SDI was evaluated according to the Genant Method, 24 patients (48% had mild deformation (Grade 1, 26 patients had moderate deformation (Grade 2. The mean age of cases in Grade 2 was significantly higher than Grade 1 (p<0.05. Both mean age and menopause duration were significantly higher in Grade 2 than Grade 1 SDI (p<0.05. There was no correlation between SDI degrees and height, weight, body mass index (BMI and menopause age. There was no correlation between Grade 1 and 2 SDI and L1-4 BMD, trochanter BMD, total hip BMD. In patients with Grade 1 SDI, neck BMD was signficantly higher than Grade 2 SDI patients. In our study, spinal deformity index calculated with Genant Method was positively correlated with age and duration of menopause. In our cases, vertebral deformities were mild or moderate.

  10. Density functional theory and dynamical mean-field theory. A way to model strongly correlated systems

    International Nuclear Information System (INIS)

    Backes, Steffen

    2017-04-01

    The study of the electronic properties of correlated systems is a very diverse field and has lead to valuable insight into the physics of real materials. In these systems, the decisive factor that governs the physical properties is the ratio between the electronic kinetic energy, which promotes delocalization over the lattice, and the Coulomb interaction, which instead favours localized electronic states. Due to this competition, correlated electronic systems can show unique and interesting properties like the Metal-Insulator transition, diverse phase diagrams, strong temperature dependence and in general a high sensitivity to the environmental conditions. A theoretical description of these systems is not an easy task, since perturbative approaches that do not preserve the competition between the kinetic and interaction terms can only be applied in special limiting cases. One of the most famous approaches to obtain the electronic properties of a real material is the ab initio density functional theory (DFT) method. It allows one to obtain the ground state density of the system under investigation by mapping onto an effective non-interacting system that has to be found self-consistently. While being an exact theory, in practical implementations certain approximations have to be made to the exchange-correlation potential. The local density approximation (LDA), which approximates the exchange-correlation contribution to the total energy by that of a homogeneous electron gas with the corresponding density, has proven quite successful in many cases. Though, this approximation in general leads to an underestimation of electronic correlations and is not able to describe a metal-insulator transition due to electronic localization in the presence of strong Coulomb interaction. A different approach to the interacting electronic problem is the dynamical mean-field theory (DMFT), which is non-perturbative in the kinetic and interaction term but neglects all non

  11. Density functional theory and dynamical mean-field theory. A way to model strongly correlated systems

    Energy Technology Data Exchange (ETDEWEB)

    Backes, Steffen

    2017-04-15

    The study of the electronic properties of correlated systems is a very diverse field and has lead to valuable insight into the physics of real materials. In these systems, the decisive factor that governs the physical properties is the ratio between the electronic kinetic energy, which promotes delocalization over the lattice, and the Coulomb interaction, which instead favours localized electronic states. Due to this competition, correlated electronic systems can show unique and interesting properties like the Metal-Insulator transition, diverse phase diagrams, strong temperature dependence and in general a high sensitivity to the environmental conditions. A theoretical description of these systems is not an easy task, since perturbative approaches that do not preserve the competition between the kinetic and interaction terms can only be applied in special limiting cases. One of the most famous approaches to obtain the electronic properties of a real material is the ab initio density functional theory (DFT) method. It allows one to obtain the ground state density of the system under investigation by mapping onto an effective non-interacting system that has to be found self-consistently. While being an exact theory, in practical implementations certain approximations have to be made to the exchange-correlation potential. The local density approximation (LDA), which approximates the exchange-correlation contribution to the total energy by that of a homogeneous electron gas with the corresponding density, has proven quite successful in many cases. Though, this approximation in general leads to an underestimation of electronic correlations and is not able to describe a metal-insulator transition due to electronic localization in the presence of strong Coulomb interaction. A different approach to the interacting electronic problem is the dynamical mean-field theory (DMFT), which is non-perturbative in the kinetic and interaction term but neglects all non

  12. Periodic fluctuations in correlation-based connectivity density time series: Application to wind speed-monitoring network in Switzerland

    Science.gov (United States)

    Laib, Mohamed; Telesca, Luciano; Kanevski, Mikhail

    2018-02-01

    In this paper, we study the periodic fluctuations of connectivity density time series of a wind speed-monitoring network in Switzerland. By using the correlogram-based robust periodogram annual periodic oscillations were found in the correlation-based network. The intensity of such annual periodic oscillations is larger for lower correlation thresholds and smaller for higher. The annual periodicity in the connectivity density seems reasonably consistent with the seasonal meteo-climatic cycle.

  13. The Correlation Between Cage Subsidence, Bone Mineral Density, and Clinical Results in Posterior Lumbar Interbody Fusion.

    Science.gov (United States)

    Oh, Kyu Won; Lee, Jae Hyup; Lee, Ji-Ho; Lee, Do-Yoon; Shim, Hee Jong

    2017-07-01

    A retrospective review of prospectively collected radiographic and clinical data. This study aims to investigate the relationship between cage subsidence and bone mineral density (BMD), and to reveal the clinical implications of cage subsidence. Posterior lumbar interbody fusion (PLIF) has become one of the standard treatment modality for lumbar degenerative disease. However, cage subsidence might result in recurrent foraminal stenosis and deteriorate the clinical results. Furthermore, numbers of osteoporosis patients who underwent PLIF are increasing. Therefore, the information on the correlations between cage subsidence, BMD, and clinical results will be of great significance. A total 139 segments was included in this retrospective study. We examined functional rating index (Visual Analogue Scale for pain, Oswestry Disability Index, Short Form-36 score) preoperatively, and investigated their changes after postoperative 1 year. Correlation between cage subsidence and clinical scores was investigated. Plain anteroposterior and lateral radiograph were taken preoperatively and postoperatively and during follow-up. Preoperative BMD and subsidence measured by postoperative 1 year 3-dimensional computed tomography were achieved and their correlation was assessed. All postoperative clinical scores improved significantly compared with preoperative ones (pain Visual Analogue Scale: 7.34-2.89, Oswestry Disability Index: 25.34-15.86, Short Form-36: 26.45-16.46, all Psubsidence (r=-0.285, Psubsidence (>3 mm) compared with the segments in which T score were higher than -3.0 (P=0.012), and its odds ratio was 8.44. Subsidence had no significant correlation with all clinical scores. This study revealed that cage subsidence is relevant to BMD. However, it was demonstrated that subsidence is not related to the clinical deterioration. Therefore, PLIF procedure which is conducted carefully can be a good surgical option to treat lumbar degenerative disease for osteoporotic patients.

  14. Correlation between degenerative spine disease and bone marrow density: a retrospective investigation

    International Nuclear Information System (INIS)

    Grams, Astrid Ellen; Rehwald, Rafael; Bartsch, Alexander; Honold, Sarah; Freyschlag, Christian Franz; Knoflach, Michael; Gizewski, Elke Ruth; Glodny, Bernhard

    2016-01-01

    Spondylosis leads to an overestimation of bone mineral density (BMD) with dual-energy x-ray absorptiometry (DXA) but not with quantitative computed tomography (QCT). The correlation between degenerative changes of the spine and QCT-BMD was therefore investigated for the first time. One hundred thirty-four patients (66 female and 68 male) with a mean age of 49.0 ± 14.6 years (range: 19–88 years) who received a CT scan and QCT-BMD measurements of spine and hip were evaluated retrospectively. The occurrence and severity of spondylosis, osteochondrosis, and spondylarthrosis and the height of the vertebral bodies were assessed. A negative correlation was found between spinal BMD and number of spondylophytes (ρ = −0.35; p < 0.01), disc heights (r = −0.33; p < 0.01), number of discal air inclusions (ρ = −0.34; p < 0.01), the number of Schmorl nodules (ρ = −0.25; p < 0.01), the number (ρ = −0.219; p < 0.05) and the degree (ρ = −0.220; p < 0.05) of spondylarthrosis. Spinal and hip BMD correlated moderately, but the latter did not correlate with degenerative changes of the spine. In linear regression models age, osteochondrosis and spondylarthrosis were factors influencing spinal BMD. Degenerative spinal changes may be associated with reduced regional spinal mineralization. This knowledge could lead to a modification of treatment of degenerative spine disease with early treatment of osteopenia to prevent secondary fractures

  15. Classification of air density areas in CT-pathologic correlation of pulmonary adenocarcinoma

    International Nuclear Information System (INIS)

    Koizumi, Naoya; Akita, Shinichi; Sakai, Kunio; Oda, Junichi; Tsukada, Hiroshi; Usuda, Hiroyuki; Emura, Iwao; Naito, Makoto

    1995-01-01

    Air density areas (ADAs) such as air bronchogram, bubble-like area, and cavity on high resolution computed tomography (HRCT) of pulmonary adenocarcinoma were examined to clarify their pathological implications. Forty-two resected specimens of pulmonary adenocarcinoma were histopathologically examined in correlation with the HRCT findings with particular emphasis on ADAs. Forty-one ADAs observed in 32 of 42 cases with pulmonary adenocarcinoma were classified into three types: air bronchogram type (n=22), bubble-like area type (n=12), and cavity type (n=8). Twenty of 22 air bronchogram ADAs corresponded to bronchi. Nine of 12 bubble-like area ADAs corresponded to bronchioles. Only one of eight cavity-ADAs consisted of necrosis. The classification of ADAs in pulmonary adenocarcinoma is considered to be useful in interpreting HRCT findings of pulmonary nodules. (author)

  16. Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory

    Science.gov (United States)

    2017-01-01

    Exact pieces of information on the adiabatic connection integrand, Wλ[ρ], which allows evaluation of the exchange-correlation energy of Kohn–Sham density functional theory, can be extracted from the leading terms in the strong coupling limit (λ → ∞, where λ is the strength of the electron–electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling λ, both numerical and theoretical, confirming that spin effects enter at orders ∼e–√λ. PMID:29111724

  17. Human mandibular trabecular bone density correlation with mechanical strength: implications for implant dentistry.

    Science.gov (United States)

    Kido, Hirofumi; Schulz, Eloy E; Kakura, Kae; Yamamoto, Katsuki; Morinaga, Kenzo; Matsuura, Masaro

    2011-08-01

    The prognosis of a dental implant depends on the mechanical properties of the bone. The preoperative diagnosis of bone quality has become more important, because the immediate loading procedure is now widely used, and a firm initial stability is required. Quantitative computed tomography (QCT) is an effective method of determining selectively the bone mineral density (BMD) of the trabecular bone mostly responsible for the survival of the implant. In this project, we investigated the relationship between the BMD measured by QCT and the mechanical strength of the mandible. The BMD (mg/mL) of 58 trabecular bone specimens from 6 embalmed human cadaver mandibles were obtained using QCT. The compressive strength to break point was performed with a mechanical device. Each specimen was washed and weighed. The mean values of BMD for the anterior, premolar, and molar region were 633.3, 571.0, and 518.3 mg/mL, respectively. The mean values of compressive strength were 0.237, 0.216, and 0.196 kN, and the ash weights were 0.047, 0.044, and 0.039 g, respectively. There was a positive correlation between the BMD and the mechanical strength (R = 0.77) and between the ash weight and the mechanical strength (R = 0.84). There was strong correlation of bone strength, bone mineral, and bone density by QCT. QCT is an excellent preoperative diagnostic tool to select the most mechanically appropriate implant for initial stability and improve the survival prognosis.

  18. Covariant energy density functionals: parametric correlations and the propagation of statistical errors

    Science.gov (United States)

    Agbemava, Sylvester; Afanasjev, Anatoli

    2017-09-01

    Because of the complexity of nuclear many-body problem modern theoretical tools rely on some approximations in its solution. As a result, it becomes necessary to estimate theoretical uncertainties in the description of physical observables. This is especially important when one deals with the extrapolations beyond the known regions. There are two types of such uncertainties: systematic and statistical. Systematic theoretical uncertainties in the description of physical observables within the covariant density functional theory have been evaluated in. Present work is focused on the evaluation of statistical uncertainties for major classes of covariant energy density functionals (CEDFs) and their propagation with particle number (towards extremes of nuclear landscape) and deformation. These uncertainties are evaluated for different classes of physical observables (ground state and single-particle properties, fission barriers) and compared with systematic ones. Moreover, the correlations between the parameters of the CEDFs are evaluated with the goal to see to which degree they are independent. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics under Award No. DE-SC0013037.

  19. Correlation between loose density and compactibility of granules prepared by various granulation methods.

    Science.gov (United States)

    Murakami, H; Yoneyama, T; Nakajima, K; Kobayashi, M

    2001-03-23

    The objectives of this study were to prepare the lactose granules by various granulation methods using polyethylene glycol 6000 (PEG 6000) as a binder and to evaluate the effects of granulation methods on the compressibility and compactibility of granules in tabletting. Lactose was granulated by seven granulation methods -- four wet granulations including wet massing granulation, wet high-speed mixer granulation, wet fluidized bed granulation and wet tumbling fluidized bed granulation; and three melt granulations including melt high-speed mixer granulation, melt fluidized bed granulation and melt tumbling fluidized bed granulation. The loose density, angle of repose, granule size distribution, mean diameter of granules, and the tensile strength and porosity of tablets were evaluated. The compactibilities of granules were varied by the granulation methods. However, the difference in compactibility of granules could not be explained due to the difference in compressibility, since there was no difference in Heckel plots due to granulation methods. Among their granule properties, the loose density of granules seemed to have a correlation with the tablet strength regardless of the granulation methods.

  20. Pseudoclassical approach to electron and ion density correlations in simple liquid metals

    International Nuclear Information System (INIS)

    Vericat, F.; Tosi, M.P.; Pastore, G.

    1986-04-01

    Electron-electron and electron-ion structural correlations in simple liquid metals are treated by using effective pair potentials to incorporate quantal effects into a pseudoclassical description of the electron fluid. An effective pair potential between simultaneous electron density fluctuations is first constructed from known properties of the degenerate jellium model, which are the plasmon sum rule, the Kimball-Niklasson relation and Yasuhara's values of the electron pair distribution function at contact. An analytic expression is thereby obtained in the Debye-Hueckel approximation for the electronic structure factor in jellium over a range of density appropriate to metals, with results which compare favourably with those of fully quantal evaluations. A simple pseudoclassical model is then set up for a liquid metal: this involves a model of charged hard spheres for the ion-ion potential and an empty core model for the electron-ion potential, the Coulombic tails being scaled as required by the relation between the long-wavelength partial structure factors and the isothermal compressibility of the metal. The model is solved analytically by a pseudoclassical linear response treatment of the electron-ion coupling and numerical results are reported for partial structure factors in liquid sodium and liquid beryllium. Contact is made for the latter system with data on the electron-electron structure factor in the crystal from inelastic X-ray scattering experiments of Eisenberger, Marra and Brown. (author)

  1. The impact of degenerative spinal changes on the correlation of peripheral and axial bone density

    International Nuclear Information System (INIS)

    Schneider, P.; Boerner, W.

    1994-01-01

    Results of bone density measurements by quantitative computed tomography of the peripheral skeleton (pQCT) were compared with those of measurements at the axial skeleton with a view to study the effects of degenerative spinal changes on the validity of bone densitometry of the lumbar spine. 556 consecutive patients were examined by dual-energy X-ray absorptiometry (DXA) of the spine and by peripheral quantitative computed tomography (pQCT) of the distal radius. There were significant differences between the bone mineral values at the distal radius and those at the spine, depending on the degree of spinal degeneration. As expected, spinal degenerations showed a highly significant age dependence. With increasing degeneration the correlations between the radius total bone mineral concentration and the bone density of the lumbar spine decreased from r=0.45 to 0.23 in women and from r=0.64 to 0.28 in men. We conclude that the value of spinal DXA is reduced in patients with degenerative spinal disease, compared to the pQCT at the peripheral skeleton. (orig.) [de

  2. Plasma miRNA levels correlate with sensitivity to bone mineral density in postmenopausal osteoporosis patients.

    Science.gov (United States)

    Li, Hongqiu; Wang, Zhe; Fu, Qin; Zhang, Jing

    2014-11-01

    In our study, we detect the levels of three micro-RNAs (miRNAs; miR-21, miR-133a and miR-146a) in the plasma of 120 Chinese postmenopausal women who were divided into three groups (normal, osteopenia and osteoporosis) according to the T-scores. Downregulation of miR-21, as well as upregulation of miR-133a, was validated in the plasma of osteoporosis and osteopenia patients versus the normal group. The difference in expression regarding the miR-146a level in plasma among the three groups was not significant (p > 0.01). The circulating miRNA expression levels and bone mineral density (BMD) were examined during a multiple correlation analysis as a dependent variable after adjusting for age, weight and height. We have demonstrated that specific miRNAs species are significantly changed in the plasma of osteoporosis and osteopenia patients and correlated with the BMD. Our study suggested a potential use of miR-21 and miR-133a as sensitive and plasma biomarkers for postmenopausal osteoporosis.

  3. Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory

    Science.gov (United States)

    Hirayama, Motoaki; Miyake, Takashi; Imada, Masatoshi; Biermann, Silke

    2017-08-01

    We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees of freedom in a controlled way by a perturbative scheme, we construct an effective Hamiltonian for a restricted low-energy target space incorporating the effects of high-energy degrees of freedom in an effective manner. The resulting effective Hamiltonian can afterwards be solved by accurate many-body solvers. We improve this "multiscale ab initio scheme for correlated electrons" (MACE) primarily in two directions by elaborating and combining two frameworks developed by Hirayama et al. [M. Hirayama, T. Miyake, and M. Imada, Phys. Rev. B 87, 195144 (2013), 10.1103/PhysRevB.87.195144] and Casula et al. [M. Casula, P. Werner, L. Vaugier, F. Aryasetiawan, T. Miyake, A. J. Millis, and S. Biermann, Phys. Rev. Lett. 109, 126408 (2012), 10.1103/PhysRevLett.109.126408]: (1) Double counting of electronic correlations between the DFT and the low-energy solver is avoided by using the constrained G W scheme; and (2) the frequency dependent interactions emerging from the partial trace summation are successfully separated into a nonlocal part that is treated following ideas by Hirayama et al. and a local part treated nonperturbatively in the spirit of Casula et al. and are incorporated into the renormalization of the low-energy dispersion. The scheme is favorably tested on the example of SrVO3.

  4. Bone Mineral Density in Patients with Ankylosing Spondylitis: Incidence and Correlation with Demographic and Clinical Variables

    Directory of Open Access Journals (Sweden)

    Laura MUNTEAN

    2009-12-01

    Full Text Available Objective: To evaluate bone mineral density (BMD in patients with ankylosing spondylitis (AS and determine its correlation with the demographic and clinical characteristics of AS. Patients and Methods: Demographic, clinical and osteodensitometric data were evaluated in a cross-sectional study that included 136 patients with AS. Spine and hip BMD were measured by means of dual energy X-ray absorptiometry (DXA. Using the modified Schober’s test we assessed spine mobility. We examined the sacroiliac, anteroposterior and lateral dorso-lumbar spine radiographs in order to grade sacroiliitis and assess syndesmophytes. Disease activity was evaluated using C-reactive protein (CRP levels and erythrocyte sedimentation rate (ESR. Demographic data and BMD measurements were compared with those of 167 age- and sex-matched healthy controls. Results: Patients with AS had a significantly lower BMD at the spine, femoral neck, trochanter and total hip as compared to age-matched controls (all p<0.01. According to the WHO classification, osteoporosis was present in 20.6% of the AS patients at the lumbar spine and in 14.6% at the femoral neck. There were no significant differences in BMD when comparing men and women with AS, except for trochanter BMD that was lower in female patients. No correlations were found between disease activity markers (ESR, CRP and BMD. Femoral neck BMD was correlated with disease duration, Schober’s test and sacroiliitis grade. Conclusion: Patients with AS have a lower spine and hip BMD as compared to age- and sex-matched controls. Bone loss at the femoral neck is associated with disease duration and more severe AS.

  5. Correlation between CT perfusion parameters and microvessel density and vascular endothelial growth factor in adrenal tumors.

    Directory of Open Access Journals (Sweden)

    Hai-yan Qin

    Full Text Available We evaluated the correlation between computed tomography (CT perfusion parameters and markers of angiogenesis in adrenal adenomas and non-adenomas to determine if perfusion CT can be used to distinguish between them. Thirty-four patients with pathologically-confirmed adrenal tumors (17 adenomas, 17 non-adenomas received CT perfusion imaging before surgery. CT perfusion parameters (blood flow [BF], blood volume [BV], mean transit time [MTT], and permeability surface area product [PS] were calculated. Tumor tissue sections were examined with immunohistochemical methods for vascular endothelial growth factor (VEGF expression and microvessel density (MVD. The mean age of the 34 patients was 43 years. The median BV was significantly higher in adenomas than in non-adenomas [12.3 ml/100 g, inter-quartile range (IQR: 10.4 to 16.5 ml/100 g vs. 8.8 ml/100 g, IQR: 3.3 to 9.4 ml/100 g, p=0.001]. Differences in BF, MTT, and PS parameter values between adenomas and non-adenomas were not significant (p>0.05. The mean MVD was significantly higher in adenomas compared to non-adenomas (98.5 ± 28.5 vs. 53.5 ± 27.0, p<0.0001. Adenomas also expressed significantly higher median VEGF than non-adenomas (65%, IQR: 50 to 79% vs. 45%, IQR: 35 to 67%, p=0.02. A moderately strong correlation between BF and VEGF (r=0.53, p=0.03 and between BV and MVD among adenomas (r=0.57, p=0.02 exist. Morphology, MVD, and VEGF expression in adenomas differ significantly from non-adenomas. Of the CT perfusion parameters examined, both BF and BV correlate with MVD, but only BF correlates with VEGF, and only in adenomas. The significant difference in BV suggests that BV may be used to differentiate adenomas from non-adenomas. However, the small difference in BV shows that it may only be possible to use BV to identify adenomas vs. non-adenomas at extreme BV values.

  6. The Correlation of Knee Osteoarthritis with Lumbar Spine, Proximal Femur and Distal Radius Bone Mineral Density

    Directory of Open Access Journals (Sweden)

    Gülgün Durlanık

    2003-03-01

    Full Text Available Although osteoporosis (OP and osteoarthritis (OA are both common conditions with high prevalence in older age group, they rarely coexist clinically. The aim of the study was to determine the possible inverse relation between osteoporosis (OP and osteoarthritis (OA by evaluating the association between bone mineral density (BMD and knee OA. BMD’s in proximal femur, lumbar spine and distal radius were measured by LUNAR-DEXA. Knee OA was assessed by a weight bearing anteroposterior radiograph and graded on a severity scale of 4 according to Kellgren-Lawrence. We compared the bone densities of each OA group with those without knee OA. 220 patients who were evaluated as primary OA and had no history or physical examination findings suggesting secondary OA were included in the study. The mean age was 64 years and the mean weight of the patients was 78 kg. Subjects that had no radyographically evident knee OA were included as the control group. There were 21 Grade 1 OA, 98 Grade 2 OA, 88 Grade 3 OA and 13 Grade 4 OA patients. Mean lumbar and femoral BMD’s of the Grade 1 and Grade 2 OA patients were %5-8 higher then those without OA (p<0,05. Lumbar and femoral BMD’s of the patients with Grade 3 and Grade 4 knee OA were also higher than the non-OA patients but the results were not statistically significant. There was no significant relation between distal radius BMD and knee OA. The results of this study support the negative correlation between OA and OP.

  7. VOLUME STUDY WITH HIGH DENSITY OF PARTICLES BASED ON CONTOUR AND CORRELATION IMAGE ANALYSIS

    Directory of Open Access Journals (Sweden)

    Tatyana Yu. Nikolaeva

    2014-11-01

    Full Text Available The subject of study is the techniques of particle statistics evaluation, in particular, processing methods of particle images obtained by coherent illumination. This paper considers the problem of recognition and statistical accounting for individual images of small scattering particles in an arbitrary section of the volume in case of high concentrations. For automatic recognition of focused particles images, a special algorithm for statistical analysis based on contouring and thresholding was used. By means of the mathematical formalism of the scalar diffraction theory, coherent images of the particles formed by the optical system with high numerical aperture were simulated. Numerical testing of the method proposed for the cases of different concentrations and distributions of particles in the volume was performed. As a result, distributions of density and mass fraction of the particles were obtained, and the efficiency of the method in case of different concentrations of particles was evaluated. At high concentrations, the effect of coherent superposition of the particles from the adjacent planes strengthens, which makes it difficult to recognize images of particles using the algorithm considered in the paper. In this case, we propose to supplement the method with calculating the cross-correlation function of particle images from adjacent segments of the volume, and evaluating the ratio between the height of the correlation peak and the height of the function pedestal in the case of different distribution characters. The method of statistical accounting of particles considered in this paper is of practical importance in the study of volume with particles of different nature, for example, in problems of biology and oceanography. Effective work in the regime of high concentrations expands the limits of applicability of these methods for practically important cases and helps to optimize determination time of the distribution character and

  8. Correlation between Microstructure and Rheological Properties of Broad Molecular Weight Distribution High Density Polyethylenes

    Directory of Open Access Journals (Sweden)

    Mohammad Javad Shirkavand

    2015-03-01

    Full Text Available In this article, the correlation between molecular microstructure and rheological behavior for three different grades of high density polyethylene with broad molecular weight distribution have been investigated. Structural parameters such as Mn, Mw, Mz, molecular weight distribution (MWD and branching index were characterized by high temperature Gel Permeation Chromatography (GPC test. GPC results showed that BL4 and EX3 have bigger weight average molecular weight and narrower molecular weight distribution, respectively. Furthermore,it was found from GPC results that all three HDPE has a broad MWD and EX3 has more short chain branches than two other samples. Rheological characterization was done in a Mechanical Compact Rheometer (MCR in rotational and dynamic modes at both linear and nonlinear viscoelastic region. From rheological characterization the zero shear viscosity (η0, relaxation time and relaxation time distribution, stress relaxation modulus and damping factor were obtained and by utilizing relaxation time spectrum function (h(τ, molecular weight distribution was calculated for each sample and compared with GPC results. The relationship between zero shear viscosity with molecular weight and MWD at 180 ºC obtained. After calculating molecular weight distribution function and average molecular weights using different mixing parameters (β, by choosing β=0.73, a good correlation between molecular parameters obtained from rheological data with those of GPC results was obtained. After calculating stress relaxation modulus and consequently damping factor for each sample, comparing to Doi-Edwards model, it was found that the damping function type C is an appropriate damping function type for selected polyethylenes.

  9. Magneto-structural correlations in trinuclear Cu(II) complexes: a density functional study

    CERN Document Server

    Rodríguez-Forteá, A; Alvarez, S; Centre-De Recera-En-Quimica-Teorica; Alemany, P A; Centre-De Recera-En-Quimica-Teorica

    2003-01-01

    Density functional theoretical methods have been used to study magneto-structural correlations for linear trinuclear hydroxo-bridged copper(II) complexes. The nearest-neighbor exchange coupling constant shows very similar trends to those found earlier for dinuclear compounds for which the Cu-O-Cu angle and the out of plane displacement of the hydrogen atoms at the bridge are the two key structural factors that determine the nature of their magnetic behavior. Changes in these two parameters can induce variations of over 1000 cm sup - sup 1 in the value of the nearest-neighbor coupling constant. On the contrary, coupling between next-nearest neighbors is found to be practically independent of structural changes with a value for the coupling constant of about -60 cm sup - sup 1. The magnitude calculated for this coupling constant indicates that considering its value to be negligible, as usually done in experimental studies, can lead to considerable errors, especially for compounds in which the nearest-neighbor c...

  10. Density functional theory formulation for fluid adsorption on correlated random surfaces

    Science.gov (United States)

    Aslyamov, Timur; Khlyupin, Aleksey

    2017-10-01

    We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surfaces of solid media which is essential for the description of thermodynamic properties of confined fluids. The major difference of our theoretical approach from the existing ones is a stochastic model of solid surfaces which takes into account the correlation properties of geometry. The main building blocks are effective fluid-solid potentials developed in the work of Khlyupin and Aslyamov [J. Stat. Phys. 167, 1519 (2017)] and geometry-based modification of the Helmholtz free energy for Lennard-Jones fluids. The efficiency of RSDFT is demonstrated in the calculation of argon and nitrogen low temperature adsorption on real heterogeneous surfaces (BP280 carbon black). These results are in good agreement with experimental data published in the literature. Also several models of corrugated materials are developed in the framework of RSDFT. Numerical analysis demonstrates a strong influence of surface roughness characteristics on adsorption isotherms. Thus the developed formalism provides a connection between a rigorous description of the stochastic surface and confined fluid thermodynamics.

  11. Correlation of bone mineral density with biochemical markers in different menopausal statuses of Pakistani women

    International Nuclear Information System (INIS)

    Maqsood, A.; Nadia, N.; Farzana, A.; Bashir, A.

    2005-01-01

    Aim: The present study is aimed to use bone mineral density (BMD) and various biochemical markers to predict the fracture risk at different menopausal statuses in Pakistani women. Method: Seventy women aged between 28-80 years at various menopausal statuses participated in this study. BMD (T score) of right calcaneus was determined using SAHARA ultrasound bone densitometer that measures the transmission of high frequency from heel. Various biochemical markers such as alkaline phosphates, calcium and inorganic phosphorus were measured from the serum of venous blood using standard kits of Randox. Results: Alkaline phosphates was raised in per menopausal, postmenopausal and postmenopausal with hysterectomy and ligation groups of women as compared to premenopausal women but did not achieve significance (P>0.05). Serum calcium level was significantly lower in postmenopausal women than premenopausal women and inorganic phosphorus decrease significantly when compared with premenopausal and postmenopausal with ligation and hysterectomy. BMD (T score) values of postmenopausal osteopenic and postmenopausal osteoprotic women were significantly lower than those of premenopausal women. BMD values of women under study have negative correlation with age, alkaline phosphates and calcium. Conclusion: Our study conclude that in addition to BMD, serum levels of alkaline phosphate, calcium and inorganic phosphorus can be valuable biochemical markers in predicting bone fracture risk at different menopausal states. (author)

  12. Correlation between peak energy and Fourier power density spectrum slope in gamma-ray bursts

    Science.gov (United States)

    Dichiara, S.; Guidorzi, C.; Amati, L.; Frontera, F.; Margutti, R.

    2016-05-01

    Context. The origin of the gamma-ray burst (GRB) prompt emission still defies explanation, in spite of recent progress made, for example, on the occasional presence of a thermal component in the spectrum along with the ubiquitous non-thermal component that is modelled with a Band function. The combination of finite duration and aperiodic modulations make GRBs hard to characterise temporally. Although correlations between GRB luminosity and spectral hardness on one side and time variability on the other side have long been known, the loose and often arbitrary definition of the latter makes the interpretation uncertain. Aims: We characterise the temporal variability in an objective way and search for a connection with rest-frame spectral properties for a number of well-observed GRBs. Methods: We studied the individual power density spectra (PDS) of 123 long GRBs with measured redshift, rest-frame peak energy Ep,I of the time-averaged ν Fν spectrum, and well-constrained PDS slope α detected with Swift, Fermi and past spacecraft. The PDS were modelled with a power law either with or without a break adopting a Bayesian Markov chain Monte Carlo technique. Results: We find a highly significant Ep,I-α anti-correlation. The null hypothesis probability is ~10-9. Conclusions: In the framework of the internal shock synchrotron model, the Ep,I-α anti-correlation can hardly be reconciled with the predicted Ep,I ∝ Γ-2, unless either variable microphysical parameters of the shocks or continual electron acceleration are assumed. Alternatively, in the context of models based on magnetic reconnection, the PDS slope and Ep,I are linked to the ejecta magnetisation at the dissipation site, so that more magnetised outflows would produce more variable GRB light curves at short timescales (≲1 s), shallower PDS, and higher values of Ep,I. Full Table 1 is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc

  13. Density dependence of the fine-differential disturbed gamma-gamma-spatial correlation in gaseous 111InI-sources

    International Nuclear Information System (INIS)

    Schuetter, K.

    1985-01-01

    An instrument for measuring a time-differential disturbed angular correlation was developed. Using this instrument the disturbance of the spatial correlation of the γ-quanta of the 171-245 keV γ-γ-cascade in 111 Cd was examined in dependence of the density of the gaseous 111 InI-systems and the time difference between the emission of the both γ-quanta. (BBOE)

  14. Parallel-beam correlation technique for measuring density fluctuations in plasmas with strong magnetic shear

    International Nuclear Information System (INIS)

    Jacobson, A.R.

    1981-04-01

    A laser diagnostic scheme is described which facilitates localization of density fluctuations along the line of sight. The method exploits both the generally observed anisotropy of density fluctuations in low-beta plasmas, as well as the twisting of the magnetic field which occurs across the minor diameter of reversed-field pinches, spheromaks, etc. Both interferometric and schlieren variations are discussed

  15. Density matrix renormalization group with efficient dynamical electron correlation through range separation

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Knecht, Stefan; Kielberg, Jesper Skau

    2015-01-01

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electroncorrelation...... effects in multiconfigurational electronic structure problems....

  16. Constraints on rapidity-dependent initial conditions from charged-particle pseudorapidity densities and two-particle correlations

    Science.gov (United States)

    Ke, Weiyao; Moreland, J. Scott; Bernhard, Jonah E.; Bass, Steffen A.

    2017-10-01

    We study the initial three-dimensional spatial configuration of the quark-gluon plasma (QGP) produced in relativistic heavy-ion collisions using centrality and pseudorapidity-dependent measurements of the medium's charged particle density and two-particle correlations. A cumulant-generating function is first used to parametrize the rapidity dependence of local entropy deposition and extend arbitrary boost-invariant initial conditions to nonzero beam rapidities. The model is then compared to p +Pb and Pb + Pb charged-particle pseudorapidity densities and two-particle pseudorapidity correlations and systematically optimized using Bayesian parameter estimation to extract high-probability initial condition parameters. The optimized initial conditions are then compared to a number of experimental observables including the pseudorapidity-dependent anisotropic flows, event-plane decorrelations, and flow correlations. We find that the form of the initial local longitudinal entropy profile is well constrained by these experimental measurements.

  17. Background parenchymal enhancement on breast MRI and mammographic breast density: correlation with tumour characteristics

    International Nuclear Information System (INIS)

    Kim, M.Y.; Choi, N.; Yang, J.-H.; Yoo, Y.B.; Park, K.S.

    2015-01-01

    Aim: To investigate the relationship between mammographic breast density (MGD) and background parenchymal enhancement (BPE) at breast MRI and histopathological features of invasive breast cancers. Materials and methods: A total of 178 women with unilateral invasive breast cancer who preoperatively underwent mammography and breast MRI were included in the study. Two radiologists rated MGD and BPE according to BI-RADS criteria in consensus. The relationship between MGD and BPE was investigated, and compared with histopathological features of invasive breast cancers according to the level of MGD and BPE. Results: At MRI, there is no significant difference in the distribution of MGD and BPE of the contralateral breast in women with invasive breast cancer according to menopausal status (p=0.226, 0.384). Women with high MGD (>50% glandular) were more likely to have oestrogen-receptor (ER)-positive breast cancer (p=0.045) and progesterone receptor (PR)-positive breast cancer (p=0.020). With regard to BPE, PR positivity correlated with moderate or marked BPE with borderline significance (p=0.054). Multivariate logistic regression analyses revealed that women with high MGD were less likely to have triple-negative (i.e., a cancer that is ER negative, PR negative, and human epidermal growth factor receptor type 2 [HER2] negative) breast cancer compared with ER (+)/HER2 (−) cancer (OR=0.231, 95% CI: 0.070, 0.760; p=0.016). No association between the histological tumour characteristics and BPE was observed. Conclusion: In women with invasive breast cancer, high MGD is associated with ER positivity of the invasive breast cancer. However, at MRI, BPE of the contralateral breast seems to be independent of tumour characteristics. -- Highlights: •There is no difference in distribution of MGD and BPE of contralateral breast on MRI. •High MGD is associated with ER positivity of the invasive breast cancer. •BPE of the contralateral breast on MRI is independent of tumor

  18. Redshift space correlations and scale-dependent stochastic biasing of density peaks

    Science.gov (United States)

    Desjacques, Vincent; Sheth, Ravi K.

    2010-01-01

    We calculate the redshift space correlation function and the power spectrum of density peaks of a Gaussian random field. Our derivation, which is valid on linear scales k≲0.1hMpc-1, is based on the peak biasing relation given by Desjacques [Phys. Rev. DPRVDAQ1550-7998, 78, 103503 (2008)10.1103/PhysRevD.78.103503]. In linear theory, the redshift space power spectrum is Ppks(k,μ)=exp⁡(-f2σvel2k2μ2)[bpk(k)+bvel(k)fμ2]2Pδ(k), where μ is the angle with respect to the line of sight, σvel is the one-dimensional velocity dispersion, f is the growth rate, and bpk(k) and bvel(k) are k-dependent linear spatial and velocity bias factors. For peaks, the value of σvel depends upon the functional form of bvel. When the k dependence is absent from the square brackets and bvel is set to unity, the resulting expression is assumed to describe models where the bias is linear and deterministic, but the velocities are unbiased. The peak model is remarkable because it has unbiased velocities in this same sense—peak motions are driven by dark matter flows—but, in order to achieve this, bvel must be k dependent. We speculate that this is true in general: k dependence of the spatial bias will lead to k dependence of bvel even if the biased tracers flow with the dark matter. Because of the k dependence of the linear bias parameters, standard manipulations applied to the peak model will lead to k-dependent estimates of the growth factor that could erroneously be interpreted as a signature of modified dark energy or gravity. We use the Fisher formalism to show that the constraint on the growth rate f is degraded by a factor of 2 if one allows for a k-dependent velocity bias of the peak type. Our analysis also demonstrates that the Gaussian smoothing term is part and parcel of linear theory. We discuss a simple estimate of nonlinear evolution and illustrate the effect of the peak bias on the redshift space multipoles. For k≲0.1hMpc-1, the peak bias is deterministic but k

  19. The correlation between metacarpal bone mineral content and bone mineral density of the jawbone in implant patients

    International Nuclear Information System (INIS)

    Kuroda, Toshinobu; Takamori, Hitoshi; Yosue, Takashi

    2006-01-01

    This study estimated the relationship between metacarpal bone mineral content and jawbone density. The subjects were 141 patients who desired implant treatment and had undergone a thorough pre-operative CT examination. In the maxilla, bone mineral density (BMD) was measured at the cancellous bone between the nasal cavity and the maxillary sinus. In the mandible, BMD was measured at the cancellous bone beneath the mental foramen. The CT numbers were corrected by the quantitative computer tomography (QCT) method. Furthermore, the cortical indices of the mandible, i.e. C-PMI (Central-Panoramic Mandibular Index), and MCW (Mandibular Cortical Width) were measured and calculated from panoramic radiographs. The bone mineral content of the total body was obtained by ΣGS/D and MCI through Microdensitometry. The following results were obtained. Between the maxillary BMD and ΣGS/D and between the mandibular BMD and ΣGS/D, there was a correlation in females but no correlation in males. Between the maxillary BMD and MCI, there was a correlation in females but no correlation in males. However, in the mandibular BMD and MCI there was no correlation in females and males. Between C-PMI and ΣGS/D there was a correlation in both females and males. Between C-PMI and MCI there was a correlation in both females and males. Between MCW and ΣGS/D there was a correlation in both females and males. Between MCW and MCI there was a correlation in females, but no correlation in males. From the above results, it was concluded that the maxillary BMD and the cortical index of the mandible reflected changes in the metacarpal bone mineral content, while mandibular BMD did not. (author)

  20. Correlation between radiographic analysis of alveolar bone density around dental implant and resonance frequency of dental implant

    Science.gov (United States)

    Prawoko, S. S.; Nelwan, L. C.; Odang, R. W.; Kusdhany, L. S.

    2017-08-01

    The histomorphometric test is the gold standard for dental implant stability quantification; however, it is invasive, and therefore, it is inapplicable to clinical patients. Consequently, accurate and objective alternative methods are required. Resonance frequency analysis (RFA) and digital radiographic analysis are noninvasive methods with excellent objectivity and reproducibility. To analyze the correlation between the radiographic analysis of alveolar bone density around a dental implant and the resonance frequency of the dental implant. Digital radiographic images for 35 samples were obtained, and the resonance frequency of the dental implant was acquired using Osstell ISQ immediately after dental implant placement and on third-month follow-up. The alveolar bone density around the dental implant was subsequently analyzed using SIDEXIS-XG software. No significant correlation was reported between the alveolar bone density around the dental implant and the resonance frequency of the dental implant (r = -0.102 at baseline, r = 0.146 at follow-up, p > 0.05). However, the alveolar bone density and resonance frequency showed a significant difference throughout the healing period (p = 0.005 and p = 0.000, respectively). Conclusion: Digital dental radiographs and Osstell ISQ showed excellent objectivity and reproducibility in quantifying dental implant stability. Nonetheless, no significant correlation was observed between the results obtained using these two methods.

  1. Time-dependent reduced density matrix functional theory applied to laser-driven, correlated two-electron dynamics

    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.

  2. Biochemical and functional correlates of an increased membrane density of caveolae in hypertrophic rat urinary bladder.

    OpenAIRE

    Shakirova, Yulia; Swärd, Karl; Uvelius, Bengt; Ekman, Mari

    2010-01-01

    Organ hypertrophy is often found to be associated with changes in the expression of caveolins and altered density of caveolae in the membrane. A plethora of signalling intermediaries are associated with caveolae and loss of caveolae has profound effects on contractility of the urinary bladder. We hypothesized that smooth muscle hypertrophy caused by bladder outflow obstruction (BOO) might lead to an altered caveola density with consequences for contractile regulation. Rat BOO for 6weeks cause...

  3. Correlations in the low-density Fermi gas: Fermi-liquid state, dimerization, and Bardeen-Cooper-Schrieffer pairing

    Science.gov (United States)

    Fan, H. H.; Krotscheck, E.; Lichtenegger, T.; Mateo, D.; Zillich, R. E.

    2015-08-01

    We present ground-state calculations for low-density Fermi gases described by two model interactions, an attractive square-well potential and a Lennard-Jones potential, of varying strength. We use the optimized Fermi-hypernetted chain integral equation method, which has been proved to provide, in the density regimes of interest here, an accuracy of better than 1%. We first examine the low-density expansion of the energy and compare it with the exact answer of H. Huang and C. N. Yang [Phys. Rev. 105, 767 (1957), 10.1103/PhysRev.105.767]. It is shown that a locally correlated wave function of the Jastrow-Feenberg type does not recover the quadratic term in the expansion of the energy in powers of a0kF , where a0 is the vacuum s -wave scattering length and kF the Fermi wave number. The problem is cured by adding second-order perturbation corrections in a correlated basis. Going to higher densities and/or more strongly coupled systems, we encounter an instability of the normal state of the system which is characterized by a divergence of the in-medium scattering length. We interpret this divergence as a phonon-exchange-driven dimerization of the system, similar to what occurs at zero density when the vacuum scattering length a0 diverges. We then study, in the stable regime, the superfluid gap and its dependence on the density and the interaction strength. We identify two corrections to low-density expansions: One is medium corrections to the pairing interaction, and the other is finite-range corrections. We show that the most important finite-range corrections are a direct manifestation of the many-body nature of the system.

  4. Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

    Science.gov (United States)

    Ghosh, Soumen; Cramer, Christopher J; Truhlar, Donald G; Gagliardi, Laura

    2017-04-01

    Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e. , systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet-triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet-triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

  5. Quantum spin correction scheme based on spin-correlation functional for Kohn-Sham spin density functional theory

    International Nuclear Information System (INIS)

    Yamanaka, Shusuke; Takeda, Ryo; Nakata, Kazuto; Takada, Toshikazu; Shoji, Mitsuo; Kitagawa, Yasutaka; Yamaguchi, Kizashi

    2007-01-01

    We present a simple quantum correction scheme for ab initio Kohn-Sham spin density functional theory (KS-SDFT). This scheme is based on a mapping from ab initio results to a Heisenberg model Hamiltonian. The effective exchange integral is estimated by using energies and spin correlation functionals calculated by ab initio KS-SDFT. The quantum-corrected spin-correlation functional is open to be designed to cover specific quantum spin fluctuations. In this article, we present a simple correction for dinuclear compounds having multiple bonds. The computational results are discussed in relation to multireference (MR) DFT, by which we treat the quantum many-body effects explicitly

  6. Intrinsic alignment of redMaPPer clusters: cluster shape - matter density correlation

    OpenAIRE

    van Uitert, Edo; Joachimi, Benjamin

    2017-01-01

    We measure the alignment of the shapes of galaxy clusters, as traced by their satellite distributions, with the matter density field using the public redMaPPer catalogue based on Sloan Digital Sky Survey–Data Release 8 (SDSS-DR8), which contains 26 111 clusters up to z ∼ 0.6. The clusters are split into nine redshift and richness samples; in each of them, we detect a positive alignment, showing that clusters point towards density peaks. We interpret the measurements within the tidal alignment...

  7. Analysis of correlation between initial alveolar bone density and apical root resorption after 12 months of orthodontic treatment without extraction

    Directory of Open Access Journals (Sweden)

    Paula Cabrini Scheibel

    2014-10-01

    Full Text Available OBJECTIVE: The aim of the present study was to investigate the correlation between initial alveolar bone density of upper central incisors (ABD-UI and external apical root resorption (EARR after 12 months of orthodontic movement in cases without extraction. METHODS: A total of 47 orthodontic patients 11 years old or older were submitted to periapical radiography of upper incisors prior to treatment (T1 and after 12 months of treatment (T2. ABD-UI and EARR were measured by means of densitometry. RESULTS: No statistically significant correlation was found between initial ABD-UI and EARR at T2 (r = 0.149; p = 0.157. CONCLUSION: Based on the present findings, alveolar density assessed through periapical radiography is not predictive of root resorption after 12 months of orthodontic treatment in cases without extraction.

  8. Neutron diffraction study of quantum effects on the pair correlation function of low-density sup 4 He

    CERN Document Server

    Guarini, E; Celli, M; Zoppi, M; Fischer, H E; Magli, R

    2002-01-01

    An extensive neutron diffraction investigation on low-density (n<4.35 nm sup - sup 3) states of helium gas along the 6-K isotherm has been performed by means of both wide- and small-angle experiments, allowing for the extraction of the zero- and first-order density coefficients of c(k), the Fourier transform of the direct correlation function, in a very wide wavevector region extending from k=1 nm sup - sup 1 to k=160 nm sup - sup 1. The two independent measurements provide quantitatively consistent results, and the experimental quantities show a good agreement with the thermodynamic (i.e. k=0) data. The comparison of the experimental pure two-body correlation with the corresponding result of a classical calculation clearly indicates the need of a quantum-mechanical approach. (orig.)

  9. Density-scaling exponents and virial potential-energy correlation coefficients for the (2n, n) Lennard-Jones system

    DEFF Research Database (Denmark)

    Friisberg, Ida Marie; Costigliola, Lorenzo; Dyre, Jeppe C.

    2017-01-01

    This paper investigates the relation between the density-scaling exponent γ and the virial potentialenergy coefficient R at several thermodynamic state points in three dimensions for the generalized (2n, n) Lennard-Jones (LJ) system for n = 4, 9, 12, 18, as well as for the standard n = 6 LJ system...... in two, three, and four dimensions. The state points studied include many low-density states at which the virial potentialenergy correlations are not strong. For these state points we find the roughly linear relation γ ∼= 3n R/d in d dimensions. This result is discussed in light of the approximate...... → 1, a limit that is approached at high densities and/or high temperatures at which the repulsive r−2n term dominates the physics....

  10. Density variation of parotid glands during IMRT for head–neck cancer: Correlation with treatment and anatomical parameters

    International Nuclear Information System (INIS)

    Fiorino, Claudio; Rizzo, Giovanna; Scalco, Elisa; Broggi, Sara; Belli, Maria Luisa; Dell’Oca, Italo; Dinapoli, Nicola; Ricchetti, Francesco; Rodriguez, Aldo Mejia; Di Muzio, Nadia; Calandrino, Riccardo; Sanguineti, Giuseppe; Valentini, Vincenzo; Cattaneo, Giovanni Mauro

    2012-01-01

    Purpose: Measuring parotid density changes in patients treated with IMRT for head–neck cancer (HNC) and assessing correlation with treatment-related parameters. Patients and materials: Data of 84 patients treated with IMRT for different HNC were pooled from three institutions. Parotid deformation and average Hounsfield number changes (ΔHU) were evaluated through MVCT (with Helical Tomotherapy) or diagnostic kVCT images taken at the treatment start/end. Parotids were delineated in the first image and propagated to the last using a previously validated algorithm based on elastic registration. The correlation between ΔHU and several treatment-related parameters was tested; then, logistic uni- and multi-variate analyses taking “large” ΔHU as end-point were carried out. Due to the better image quality, analyses were repeated considering only kVCT data. Results: ΔHU was negative in 116/168 parotids (69%; for kVCT patients: 72/92, 78%). The average ΔHU was significantly different from zero (−7.3, 0.20–0.25 HU/fraction, p m ean), and with neck thickness variation; these correlations were much stronger for kVCT data. Logistic analyses considering ΔHU m ean < 0.68) and initial neck thickness to be the most predictive variables (p < 0.0005, AUC = 0.683; AUC = 0.776 for kVCT); the odd ratio of large vs moderate/small parotid deformation was 3.8 and 8.0 for the whole and the kVCT population respectively. Conclusions: Parotid density reduced in most patients during IMRT and this phenomenon was highly correlated with parotid deformation. The individual assessment of density changes was highly reliable just with diagnostic KvCT. Density changes should be considered as an additional objective measurement of early parotid radiation-induced modifications; further research is warranted.

  11. Correlations of current parameters with flash density from winter thunderstorms in Japan

    DEFF Research Database (Denmark)

    Vogel, Stephan; Ishii, M.; Saito, M.

    2017-01-01

    In this work, Lightning Location System (LLS) data from theJapanese Lightning Detection Network (JLDN) are correlated with lightning current measurements from the New Energy and Industrial Technology Development Organization (NEDO) project which conducted lightning measurements on wind turbines...

  12. Subclinical peripheral neuropathy in patients with multiple myeloma before chemotherapy is correlated with decreased fingertip innervation density.

    Science.gov (United States)

    Kosturakis, Alyssa K; He, Zijing; Li, Yan; Boyette-Davis, Jessica A; Shah, Nina; Thomas, Sheeba K; Zhang, Haijun; Vichaya, Elisabeth G; Wang, Xin Shelley; Wendelschafer-Crabb, Gwen; Kennedy, William R; Simone, Donald A; Cleeland, Charles S; Dougherty, Patrick M

    2014-10-01

    The goal in this study was to determine the incidence of subclinical neuropathy in treatment-naive patients with multiple myeloma (MM) with no history of peripheral neuropathy using quantitative sensory tests (QSTs) and its correlation with innervation density of the extremities using noninvasive laser reflectance confocal microscopy. QST results were collected for 27 patients with a diagnosis of MM and compared with data collected from 30 age- and sex-matched healthy volunteers. Skin temperature, sensorimotor function (grooved pegboard test), and detection thresholds for temperature, sharpness, and low-threshold mechanical stimuli (von Frey monofilaments and bumps detection test) were measured. Meissner's corpuscle (MC) density in the fingertips was assessed using in vivo laser reflectance confocal microscopy. Patients showed a high incidence (> 80%) of ≥ one subclinical QST deficit. These included increased von Frey, bumps, and warmth detection thresholds as compared with healthy volunteers. Patients also showed increases in cold pain, sensorimotor deficits (grooved pegboard test), and higher overall neuropathy scores. MC density was significantly lower in patients than controls and showed significant inverse correlation with bumps detection threshold. Patients with MM commonly present with sensory and sensorimotor deficits before undergoing treatment, and these deficits seem to result from disease-related decreases in peripheral innervation density. © 2014 by American Society of Clinical Oncology.

  13. Correlation Between Contrast Time-Density Time on Digital Subtraction Angiography and Flow: An in Vitro Study.

    Science.gov (United States)

    Brunozzi, Denise; Shakur, Sophia F; Ismail, Rahim; Linninger, Andreas; Hsu, Chih-Yang; Charbel, Fady T; Alaraj, Ali

    2018-02-01

    Digital subtraction angiography (DSA) provides an excellent anatomic characterization of cerebral vasculature, but hemodynamic assessment is often qualitative and subjective. Various clinical algorithms have been produced to semiquantify flow from the data obtained from DSA, but few have tested them against reliable flow values. An arched flow model was created and injected with contrast material. Seventeen injections were acquired in anterior-posterior and lateral DSA projections, and 4 injections were acquired in oblique projection. Image intensity change over the angiogram cycle of each DSA run was analyzed through a custom MATLAB code. Time-density plots obtained were divided into 3 components (time-density times, TDTs): TDT 10%-100% (time needed for contrast material to change image intensity from 10% to 100%), TDT 100%-10% (time needed for contrast material to change image intensity from 100% to 10%), and TDT 25%-25% (time needed for contrast material to change from 25% image intensity to 25%). Time-density index (TDI) was defined as model cross-sectional area to TDT ratio, and it was measured against different flow rates. TDI 10%-100% , TDI 100%-10% , and TDI 25%-25% all correlated significantly with flow (P flow. TDI on DSA correlates significantly with flow. Although in vitro studies might overlook conditions that occur in patients, this method appears to correlate with the flow and could offer a semiquantitative method to evaluate the cerebral blood flow. Copyright © 2017 Elsevier Inc. All rights reserved.

  14. Correlation test to assess low-level processing of high-density oligonucleotide microarray data

    Directory of Open Access Journals (Sweden)

    Bergh Jonas

    2005-03-01

    Full Text Available Abstract Background There are currently a number of competing techniques for low-level processing of oligonucleotide array data. The choice of technique has a profound effect on subsequent statistical analyses, but there is no method to assess whether a particular technique is appropriate for a specific data set, without reference to external data. Results We analyzed coregulation between genes in order to detect insufficient normalization between arrays, where coregulation is measured in terms of statistical correlation. In a large collection of genes, a random pair of genes should have on average zero correlation, hence allowing a correlation test. For all data sets that we evaluated, and the three most commonly used low-level processing procedures including MAS5, RMA and MBEI, the housekeeping-gene normalization failed the test. For a real clinical data set, RMA and MBEI showed significant correlation for absent genes. We also found that a second round of normalization on the probe set level improved normalization significantly throughout. Conclusion Previous evaluation of low-level processing in the literature has been limited to artificial spike-in and mixture data sets. In the absence of a known gold-standard, the correlation criterion allows us to assess the appropriateness of low-level processing of a specific data set and the success of normalization for subsets of genes.

  15. Correlation of double-contrast high-density barium enema, colonoscopy, and histology in children with special attention to disparities

    International Nuclear Information System (INIS)

    Stringer, D.A.; Sherman, P.M.; Jakowenko, N.

    1986-01-01

    Colonscopic and double-contrast high-density barium enema (DCBE) findings were correlated in 68 patients (39 boys and 29 girls) aged 6 months to 18 years (mean 11.6 years) evaluated over a 24-month period. There was excellent correlation in 53 patients (78.0%) and good correlation in another 3 (4.4%) who had identical diagnoses and only slightly differing extent of disease reported. In 2 of these, DCBE showed more extensive disease, confirmed histologically in 1. Distal colitis seen on colonoscopy as reddening and neovascularity was missed on DCBE in 6 patients. Colonoscopy and DEBE failed to show a polyp in 1 patient each. One patient who had a normal DCBE and colonoscopy demonstrated a histological abnormality, and 1 patient with an abnormality on histology and DCBE was normal on colonscopy. A disparity resulted from the time between procedures in 1 patient and observer error in another. This high correlation is far better than any previously reported in children, supporting the use of high-density barium sulfate and double-contrast barium enemas in pediatric patients. (orig.)

  16. Contrast-enhanced ultrasonography for the detection and characterization of prostate cancer: correlation with microvessel density and Gleason score.

    Science.gov (United States)

    Jiang, J; Chen, Y; Zhu, Y; Yao, X; Qi, J

    2011-08-01

    To determine whether there is a correlation between the peak intensity of the lesion at contrast-enhanced ultrasonography and the microvessel density (MVD) and Gleason score in biopsy specimens of prostate cancer. Contrast-enhanced ultrasonography using cadence-contrast pulse sequence (CPS) technology was performed in 147 patients with suspected prostate cancer before biopsy. An auto-tracking contrast quantification (ACQ) software was used to analyse the peak intensity (PI) of the lesion. The Gleason score and MVD immunoreactivity were determined in the prostate biopsy specimens. Ultrasound findings were correlated with biopsy findings. Prostate cancer was detected in 73 of 147 patients. The PI values of prostate cancer patients were significantly higher than those of non-malignant patients [9.81 (4.23) versus 5.69 (3.19) dB; pPI value increased significantly with a higher Gleason score (pPI and MVD in prostate cancer, with a correlation coefficient of 0.617. No correlation was found between PI value and age, prostate specific antigen (PSA) or prostate specific antigen density (PSAD) level (p>0.05). The PI obtained by CPS harmonic ultrasonography appears to be of value as an indicator of MVD and increases with a higher Gleason score. CPS harmonic ultrasonography could be promising as a useful imaging technique in the detection and characterization of prostate cancer. Copyright © 2011 The Royal College of Radiologists. Published by Elsevier Ltd. All rights reserved.

  17. The Correlation Between Residential Density and Greenhouse Gas Emissions in Surabaya City

    OpenAIRE

    Setiawan, Rulli Pratiwi; Umilia, Ema; Martha Erli Handayeni, Ketut Dewi

    2014-01-01

    Population growth is happening in cities, including Surabaya as the second largest metropolitan region in Indonesia. The population growth has an impact to the residential density, whereas residential is usually the largest part of land use in urban areas. In urabaya, residential use covers more than 60% of the total area. The intensive use of residential area has impacts on the environment. One significant issue is the consumption of energy that produces greenhouse gas emissions. This study ...

  18. Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules.

    Science.gov (United States)

    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.

  19. The correlation between fragility, density, and atomic interaction in glass-forming liquids.

    Science.gov (United States)

    Wang, Lijin; Guan, Pengfei; Wang, W H

    2016-07-21

    The fragility that controls the temperature-dependent viscous properties of liquids as the glass transition is approached, in various glass-forming liquids with different softness of the repulsive part of atomic interactions at different densities, is investigated by molecular dynamic simulations. We show that the landscape of fragility in purely repulsive systems can be separated into three regions denoted as RI, RII, and RIII, respectively, with qualitatively disparate dynamic behaviors: RI which can be described by "softness makes strong glasses," RII where fragility is independent of softness and can only be tuned by density, and RIII with constant fragility, suggesting that density plays an unexpected role for understanding the repulsive softness dependence of fragility. What is more important is that we unify the long-standing inconsistence with respect to the repulsive softness dependence of fragility by observing that a glass former can be tuned more fragile if nonperturbative attraction is added into it. Moreover, we find that the vastly dissimilar influences of attractive interaction on fragility could be estimated from the structural properties of related zero-temperature glasses.

  20. Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories.

    Science.gov (United States)

    Garza, Alejandro J; Jiménez-Hoyos, Carlos A; Scuseria, Gustavo E

    2013-04-07

    This paper explores the possibility of combining projected Hartree-Fock and density functional theories for treating static and dynamic correlations in molecular systems with mean-field computational cost. The combination of spin-projected unrestricted Hartree-Fock (SUHF) with the TPSS correlation functional (SUHF+TPSS) yields excellent results for non-metallic molecular dissociations and singlet-triplet splittings. However, SUHF+TPSS fails to provide the qualitatively correct dissociation curve for the notoriously difficult case of the chromium dimer. By tuning the TPSS correlation parameters and adding complex conjugation symmetry breaking and restoration to SUHF, the right curve shape for Cr2 can be obtained; unfortunately, such a combination is found to lead to overcorrelation in the general case.

  1. MEASUREMENT AND CORRELATION OF THE MASS TRANSFER COEFFICIENT FOR A LIQUID-LIQUID SYSTEM WITH HIGH DENSITY DIFFERENCE

    Directory of Open Access Journals (Sweden)

    Zhixian Huang

    Full Text Available Abstract To investigate the mass transfer behavior of a liquid-liquid system with high density difference (∆ρ≈500 kg/m3, single drop experiments were performed by using the ternary chloroform-ethanol-water system. The mass transfer direction was from the dispersed phase to the continuous phase, while the aqueous phase was dispersed in chloroform to generate drops. The influences of drop diameter, initial solute concentration and temperature on the mass transfer were investigated. The effects of the drop diameter and initial solute concentration on interfacial instability of droplets hanging in the continuous phase were also observed. For the purpose of correlation, a mass transfer enhancement factor F was introduced and then correlated as a function of dimensionless variables. The modified correlation from the mass transfer coefficient model was found to fit well with the experimental values.

  2. Housefly population density correlates with shigellosis among children in Mirzapur, Bangladesh: a time series analysis.

    Science.gov (United States)

    Farag, Tamer H; Faruque, Abu S; Wu, Yukun; Das, Sumon K; Hossain, Anowar; Ahmed, Shahnawaz; Ahmed, Dilruba; Nasrin, Dilruba; Kotloff, Karen L; Panchilangam, Sandra; Nataro, James P; Cohen, Dani; Blackwelder, William C; Levine, Myron M

    2013-01-01

    Shigella infections are a public health problem in developing and transitional countries because of high transmissibility, severity of clinical disease, widespread antibiotic resistance and lack of a licensed vaccine. Whereas Shigellae are known to be transmitted primarily by direct fecal-oral contact and less commonly by contaminated food and water, the role of the housefly Musca domestica as a mechanical vector of transmission is less appreciated. We sought to assess the contribution of houseflies to Shigella-associated moderate-to-severe diarrhea (MSD) among children less than five years old in Mirzapur, Bangladesh, a site where shigellosis is hyperendemic, and to model the potential impact of a housefly control intervention. Stool samples from 843 children presenting to Kumudini Hospital during 2009-2010 with new episodes of MSD (diarrhea accompanied by dehydration, dysentery or hospitalization) were analyzed. Housefly density was measured twice weekly in six randomly selected sentinel households. Poisson time series regression was performed and autoregression-adjusted attributable fractions (AFs) were calculated using the Bruzzi method, with standard errors via jackknife procedure. Dramatic springtime peaks in housefly density in 2009 and 2010 were followed one to two months later by peaks of Shigella-associated MSD among toddlers and pre-school children. Poisson time series regression showed that housefly density was associated with Shigella cases at three lags (six weeks) (Incidence Rate Ratio = 1.39 [95% CI: 1.23 to 1.58] for each log increase in fly count), an association that was not confounded by ambient air temperature. Autocorrelation-adjusted AF calculations showed that a housefly control intervention could have prevented approximately 37% of the Shigella cases over the study period. Houseflies may play an important role in the seasonal transmission of Shigella in some developing country ecologies. Interventions to control houseflies should be

  3. Evidence that platelet buoyant density, but not size, correlates with platelet age in man

    International Nuclear Information System (INIS)

    Mezzano, D.; Hwang, K.; Catalano, P.; Aster, R.H.

    1981-01-01

    Following infusion of 51Cr-labeled autologous platelets into normal subjects, high-density (HD) and low-density (LD) platelet cohorts were isolated by prolonged centrifugation in isosmotic arabino-galactan (Stractan). Specific radio-activity of LD platelets declined rapidly post-infusion (T1/2 . 1.5 days), but specific radioactivity of HD platelets remained constant or increased over a 3--4-day period and gradually declined for 6--7 days thereafter. These differences were exaggerated when platelet cohorts enriched in LD or HD cells by slow centrifugation in high-density albumin were labeled and transfused. Mean survival of a platelet cohort enriched with HD cells was significantly (P less than 0.02) shorter (7.73 days) than that of a cohort enriched with LD cells (9.33) days). In normal subjects treated with aspirin, capacity for thromboxane synthesis was regained more rapidly (P less than 0.05) in LD than in HD platelets. HD and LD platelets differed only slightly in mean volume (HD platelets . 7.57 mu3, LD platelets . 6.87 mu3, 0.05 less than P less than 0.01). We believe the most logical interpretation of these findings is that under normal conditions in man, newly formed platelets are less dense on the average than total platelets and become more dense as they age in the circulation. Thus, specific radioactivity of LD platelets declines rapidly as these platelets move into a more dense compartment and are replaced by newly formed, unlabelled cells; specific radioactivity of HD platelets remains constant or increases as labelled platelets enter this compartment in numbers equal to or greater than the number leaving it at the end of their life span. The similarity in mean volumes of LD and HD platelets suggests that platelet size is unrelated to platelet age under normal conditions

  4. Nutritional correlates of koala persistence in a low-density population.

    Directory of Open Access Journals (Sweden)

    Eleanor Stalenberg

    Full Text Available It is widely postulated that nutritional factors drive bottom-up, resource-based patterns in herbivore ecology and distribution. There is, however, much controversy over the roles of different plant constituents and how these influence individual herbivores and herbivore populations. The density of koala (Phascolarctos cinereus populations varies widely and many attribute population trends to variation in the nutritional quality of the eucalypt leaves of their diet, but there is little evidence to support this hypothesis. We used a nested design that involved sampling of trees at two spatial scales to investigate how leaf chemistry influences free-living koalas from a low-density population in south east New South Wales, Australia. Using koala faecal pellets as a proxy for koala visitation to trees, we found an interaction between toxins and nutrients in leaves at a small spatial scale, whereby koalas preferred trees with leaves of higher concentrations of available nitrogen but lower concentrations of sideroxylonals (secondary metabolites found exclusively in eucalypts compared to neighbouring trees of the same species. We argue that taxonomic and phenotypic diversity is likely to be important when foraging in habitats of low nutritional quality in providing diet choice to tradeoff nutrients and toxins and minimise movement costs. Our findings suggest that immediate nutritional concerns are an important priority of folivores in low-quality habitats and imply that nutritional limitations play an important role in constraining folivore populations. We show that, with a careful experimental design, it is possible to make inferences about populations of herbivores that exist at extremely low densities and thus achieve a better understanding about how plant composition influences herbivore ecology and persistence.

  5. Nutritional correlates of koala persistence in a low-density population.

    Science.gov (United States)

    Stalenberg, Eleanor; Wallis, Ian R; Cunningham, Ross B; Allen, Chris; Foley, William J

    2014-01-01

    It is widely postulated that nutritional factors drive bottom-up, resource-based patterns in herbivore ecology and distribution. There is, however, much controversy over the roles of different plant constituents and how these influence individual herbivores and herbivore populations. The density of koala (Phascolarctos cinereus) populations varies widely and many attribute population trends to variation in the nutritional quality of the eucalypt leaves of their diet, but there is little evidence to support this hypothesis. We used a nested design that involved sampling of trees at two spatial scales to investigate how leaf chemistry influences free-living koalas from a low-density population in south east New South Wales, Australia. Using koala faecal pellets as a proxy for koala visitation to trees, we found an interaction between toxins and nutrients in leaves at a small spatial scale, whereby koalas preferred trees with leaves of higher concentrations of available nitrogen but lower concentrations of sideroxylonals (secondary metabolites found exclusively in eucalypts) compared to neighbouring trees of the same species. We argue that taxonomic and phenotypic diversity is likely to be important when foraging in habitats of low nutritional quality in providing diet choice to tradeoff nutrients and toxins and minimise movement costs. Our findings suggest that immediate nutritional concerns are an important priority of folivores in low-quality habitats and imply that nutritional limitations play an important role in constraining folivore populations. We show that, with a careful experimental design, it is possible to make inferences about populations of herbivores that exist at extremely low densities and thus achieve a better understanding about how plant composition influences herbivore ecology and persistence.

  6. Mechanical torque measurement in the proximal femur correlates to failure load and bone mineral density ex vivo

    Directory of Open Access Journals (Sweden)

    Stefan Grote

    2013-06-01

    Full Text Available Knowledge of local bone quality is essential for surgeons to determine operation techniques. A device for intraoperative measurement of local bone quality has been developed by the AO-Research Foundation (DensiProbe®. We used this device to experimentally measure peak breakaway torque of trabecular bone in the proximal femur and correlated this with local bone mineral density (BMD and failure load. Bone mineral density of 160 cadaver femurs was measured by ex situ dual-energy X-ray absorptiometry. The failure load of all femurs was analyzed by side-impact analysis. Femur fractures were fixed and mechanical peak torque was measured with the DensiProbe® device. Correlation was calculated whereas correlation coefficient and significance was calculated by Fisher’s Z-transformation. Moreover, linear regression analysis was carried out. The unpaired Student’s t-test was used to assess the significance of differences. The Ward triangle region had the lowest BMD with 0.511 g/cm2 (±0.17 g/cm2, followed by the upper neck region with 0.546 g/cm2 (±0.16 g/cm2, trochanteric region with 0.685 g/cm2 (±0.19 g/cm2 and the femoral neck with 0.813 g/cm2 (±0.2 g/cm2. Peak torque of DensiProbe® in the femoral head was 3.48 Nm (±2.34 Nm. Load to failure was 4050.2 N (±1586.7 N. The highest correlation of peak torque measured by Densi Probe® and load to failure was found in the femoral neck (r=0.64, P<0.001. The overall correlation of mechanical peak torque with T-score was r=0.60 (P<0.001. A correlation was found between mechanical peak torque, load to failure of bone and BMD in vitro. Trabecular strength of bone and bone mineral density are different aspects of bone strength, but a correlation was found between them. Mechanical peak torque as measured may contribute additional information about bone strength, especially in the perioperative testing.

  7. Anthocyanin modified triphenylamine based organic sensitizer for dye sensitized solar cells (DSSC) - A theoretical approach

    Science.gov (United States)

    Pounraj, P.; Mohankumar, V.; Pandian, Muthu Senthil; Ramasamy, P.

    2017-05-01

    Three triphenylamine based dyes (Dye 1, 2 & 3) and three anthocyanin modified triphenylamine based dyes (Dye 4, 5 &6) are designed and the geometry, electronic structure and absorption spectra of newly designed dyes were investigated by density functional theory (DFT) and time dependent density functional theory (TD-DFT) with the Becke 3-Parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-311++G (d, p) basis set was employed. All calculations were performed using the Gaussian 09 software package. The lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy level of these dyes could ensure the positive effect on the process of electron injection and dye regeneration. The LUMOs are just above the conduction band of TiO2 and their HOMOs are under the reduction potential energy of the electrolytes (I-/I3-) which can facilitate electron transfer from the excited dye to TiO2 and charge regeneration process after photo oxidation respectively. The simulated absorption spectrum of dyes matches with solar spectrum. The simulated absorption spectrum of dyes shows better absorption. The calculated quantum mechanical results shows that among all six dyes, the "dye 6" can be used as potential sensitizer for DSSC.

  8. Triphenylamine based organic dyes for dye sensitized solar cells: A theoretical approach

    Energy Technology Data Exchange (ETDEWEB)

    Mohankumar, V.; Pandian, Muthu Senthil; Ramasamy, P., E-mail: ramasamyp@ssn.edu.in [SSN Research Centre, SSN College of Engineering, Chennai-603110, Tamilnadu (India)

    2016-05-23

    The geometry, electronic structure and absorption spectra for newly designed triphenylamine based organic dyes were investigated by density functional theory (DFT) and time dependent density functional theory (TD-DFT) with the Becke 3-Parameter-Lee-Yang-parr(B3LYP) functional, where the 6-31G(d,p) basis set was employed. All calculations were performed using the Gaussian 09 software package. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. Ultraviolet–visible (UV–vis) spectrum was simulated by TD-DFT in gas phase. The calculation shows that all of the dyes can potentially be good sensitizers for DSSC. The LUMOs are just above the conduction band of TiO{sub 2} and their HOMOs are under the reduction potential energy of the electrolytes (I{sup −}/I{sub 3}{sup −}) which can facilitate electron transfer from the excited dye to TiO{sub 2} and charge regeneration process after photo oxidation respectively. The simulated absorption spectrum of dyes match with solar spectrum. Frontier molecular orbital results show that among all the three dyes, the “dye 3” can be used as potential sensitizer for DSSC.

  9. Comparative studies on molecular structure, vibrational spectra and hyperpolarizabilies of NLO chromophore Ethyl 4-Dimethylaminobenzoate

    Science.gov (United States)

    Amalanathan, M.; Jasmine, G. Femina; Roy, S. Dawn Dharma

    2017-08-01

    The molecular structure, vibrational spectra and polarizabilities of Ethyl 4-Dimethylaminobenzoate (EDAB) was investigated by density functional theory employing Becke's three parameter hybrid exchange functional with Lee-Yang-Parr (B3LYP) co-relational functional involving 6-311++G(d,p) basis set and compared with some other levels. A detailed interpretation of the IR and Raman spectra of EDBA have been reported and analyzed. Complete vibrational assignments of the vibrational modes have been done on the basis of the potential energy distribution (TED) using VEDA software. The molecular electrostatic potential mapped onto total density surface has been obtained. A study on the electronic properties, such as absorption wavelength, and frontier molecular orbitals energy, was performed using DFT approach. The stability of the molecule arising from hyper conjugative interactions and accompanying charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The natural and Mulliken charge also calculated and compared with different level of calculation. The dipole moment, polarizability and first, second order hyperpolarizabilities of the title molecule were calculated and compared with the experimental values. The energy gap between frontier orbitals has been used along with electric moments and first order hyperpolarizability, to understand the non linear optical (NLO) activity of the molecule. The NLO activity of molecule was confirmed by SHG analysis.

  10. Correlations between cyanobacterial density and bacterial transformation to the viable but nonculturable (VBNC) state in four freshwater water bodies.

    Science.gov (United States)

    Chen, Huirong; Shen, Ju; Pan, Gaoshan; Liu, Jing; Li, Jiancheng; Hu, Zhangli

    2015-10-01

    Nutrient concentrations, phytoplankton density and community composition, and the viable but nonculturable (VBNC) state of heterotrophic bacteria were investigated in three connected reservoirs and a small isolated lake in South China to study the relationship between biotic and abiotic factors and the VBNC state in bacteria. Nutrient concentrations in the reservoirs increased in the direction of water flow, whereas Wenshan Lake was more eutrophic. Cyanobacterial blooms occurred in all four water bodies, with differing seasonal trends and dominant species. In Xili and Tiegang Reservoirs, the VBNC ratio (percent of VBNC state bacteria over total viable bacteria) was high for most of the year and negatively correlated with cyanobacterial density. Laboratory co-culture experiments were performed with four heterotrophic bacterial species isolated from Wenshan Lake (Escherichia coli, Klebsiella peneumoniae, Bacillus megaterium and Bacillus cereus) and the dominant cyanobacterial species (Microcystis aeruginosa). For the first three bacterial species, the presence of M. aeruginosa induced the VBNC state and the VBNC ratio was positively correlated with M. aeruginosa density. However, B. cereus inhibited M. aeruginosa growth. These results demonstrate that cyanobacteria could potentially regulate the transformation to the VBNC state of waterborne bacteria, and suggest a role for bacteria in cyanobacterial bloom initiation and termination.

  11. Correlation of periodontal status and bone mineral density in postmenopausal women: a digital radiographic and quantitative ultrasound study.

    Science.gov (United States)

    Vishwanath, S B; Kumar, Veerendra; Kumar, Sheela; Shashikumar, Pratibha; Shashikumar, Y; Patel, Punit Vaibhav

    2011-01-01

    Data suggest that postmenopausal women with osteoporosis are at an increased risk for periodontal attachment loss and tooth loss; however, the extent of relationship between these two diseases is still not clear. The aim of the study was to evaluate the correlation of periodontal status and bone mineral density (BMD) in postmenopausal women. The study population included 60 postmenopausal women aged 50-60 years (mean±SD: 55.5±3.4 years). Periodontal status was examined by plaque index, bleeding index, probing depth, and clinical attachment level (CAL). Digital panoramic radiograph was taken to measure the maxillary and mandibular alveolar bone density values. Skeletal (calcaneal) BMD was measured by quantitative ultrasound technique for T-score values. The recorded data for T-score, maxillary and mandibular alveolar bone densities, and periodontal status were subjected to statistical analysis for correlation and regression procedures. The results showed that mandibular alveolar (r=0.907, P0.05). Calcaneal BMD was related to alveolar bone loss and, to a lesser extent, to clinical attachment loss, implicating postmenopausal bone loss as a risk indicator for periodontal disease in postmenopausal women.

  12. Biochemical and functional correlates of an increased membrane density of caveolae in hypertrophic rat urinary bladder.

    Science.gov (United States)

    Shakirova, Yulia; Swärd, Karl; Uvelius, Bengt; Ekman, Mari

    2010-12-15

    Organ hypertrophy is often found to be associated with changes in the expression of caveolins and altered density of caveolae in the membrane. A plethora of signalling intermediaries are associated with caveolae and loss of caveolae has profound effects on contractility of the urinary bladder. We hypothesized that smooth muscle hypertrophy caused by bladder outflow obstruction (BOO) might lead to an altered caveola density with consequences for contractile regulation. Rat BOO for 6 weeks caused a 2.56-fold increase in the number of smooth muscle caveolae per μm membrane. No changes in the expression of caveolin-1 or cavin-1, normalized to β-actin were seen, but membrane area per unit muscle volume dropped to 0.346. Hypertrophy was associated with altered contraction in response to carbachol. The effect on contraction of cholesterol desorption, which disrupts lipid rafts and caveolae, was however not changed. Contraction in response to bradykinin resisted mβcd in control destrusor, but was inhibited by it after 6 weeks of obstruction. It is concluded that rat detrusor hypertrophy leads to an increased number of caveolae per unit membrane area. This change is due to a reduction of membrane area per volume muscle and it does not play a role for cholinergic activation, but promotes contraction in response to bradykinin after long-term obstruction. Copyright © 2010 Elsevier B.V. All rights reserved.

  13. Performance of exchange-correlation functionals in density functional theory calculations for liquid metal: A benchmark test for sodium

    Science.gov (United States)

    Han, Jeong-Hwan; Oda, Takuji

    2018-04-01

    The performance of exchange-correlation functionals in density-functional theory (DFT) calculations for liquid metal has not been sufficiently examined. In the present study, benchmark tests of Perdew-Burke-Ernzerhof (PBE), Armiento-Mattsson 2005 (AM05), PBE re-parameterized for solids, and local density approximation (LDA) functionals are conducted for liquid sodium. The pair correlation function, equilibrium atomic volume, bulk modulus, and relative enthalpy are evaluated at 600 K and 1000 K. Compared with the available experimental data, the errors range from -11.2% to 0.0% for the atomic volume, from -5.2% to 22.0% for the bulk modulus, and from -3.5% to 2.5% for the relative enthalpy depending on the DFT functional. The generalized gradient approximation functionals are superior to the LDA functional, and the PBE and AM05 functionals exhibit the best performance. In addition, we assess whether the error tendency in liquid simulations is comparable to that in solid simulations, which would suggest that the atomic volume and relative enthalpy performances are comparable between solid and liquid states but that the bulk modulus performance is not. These benchmark test results indicate that the results of liquid simulations are significantly dependent on the exchange-correlation functional and that the DFT functional performance in solid simulations can be used to roughly estimate the performance in liquid simulations.

  14. Mineral density and penetration strength of the subchondral bone plate of the talar dome: high correlation and specific distribution patterns.

    Science.gov (United States)

    Leumann, André; Valderrabano, Victor; Hoechel, Sebastian; Göpfert, Beat; Müller-Gerbl, Magdalena

    2015-01-01

    The subchondral bone plate plays an important role in stabilizing the osteochondral joint unit and in the pathomechanism of osteochondral lesions and osteoarthritis. The objective of the present study was to measure the mineral density distribution and subchondral bone plate penetration strength of the talar dome joint facet to display and compare the specific distribution patterns. Ten cadaver specimens were used for computed tomography (CT) scans, from which densitograms were derived using CT-osteoabsorptiometry, and for mechanical indentation testing from which the penetration strength was obtained. Our results showed 2 different distribution patterns for mineral density and penetration strength. Of the 10 specimens, 6 (60%) showed bicentric maxima (anteromedially and anterolaterally), and 4 (40%) showed a monocentric maximum (either anteromedially or anterolaterally). A highly significant correlation (p < .0001) for both methods confirmed that the mineral density relied on local load characteristics. In conclusion, the biomechanical properties of the subchondral bone plate of the talar dome joint facet showed specific distribution patterns. CT-osteoabsorptiometry is a reliable method to display the mineral density distribution noninvasively. We recommend CT-osteoabsorptiometry for noninvasive analysis of the biomechanical properties of the subchondral bone plate in osteochondral joint reconstruction and the prevention and treatment of osteoarthritis and osteochondral lesions. Copyright © 2015 American College of Foot and Ankle Surgeons. Published by Elsevier Inc. All rights reserved.

  15. Density functional theory for disordered alloys with short-range order: Systematic inclusion of charge-correlation effects

    Science.gov (United States)

    Rowlands, D. A.; Ernst, A.; Györffy, B. L.; Staunton, J. B.

    2006-04-01

    For many years, density-functional-based calculations for the total energies of substitutionally disordered alloys have been based upon the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA). However, as a result of the single-site nature of the KKR-CPA, such calculations do not take into account important local environmental effects such as charge correlations (the Madelung energy) and chemical short-range order (SRO). Here the above approach is generalized by combining the recently developed Korringa-Kohn-Rostoker nonlocal coherent-potential approximation with density functional theory, showing how these effects may be systematically taken into account. As a first application of the theory, total energy calculations for the bcc Cu50Zn50 solid solution are presented, showing how the total energy varies as a function of SRO. The fcc Cu60Pd40 and Cu77Ni23 systems are also investigated.

  16. Study of correlation between bone mineral density and clinical and laboratory indices of rheumatoid arthritis activity

    Directory of Open Access Journals (Sweden)

    D. A. Gukasyan

    2005-01-01

    Full Text Available Objective. To study association between bone mineral density (BMD and clinical and laboratory indices of rheumatoid arthritis (RA activity Material and methods. 60 women with RA who had not received glucocorticoid and anti-osteoporotic therapy were included. 30 had unchanged menstrual cycle and 30 were postmenopausal. Lumbar spine BMD and proximal femur was studied with double radiological absorptiometry (QDR 1000 Hologic apparatus. W.Wilke indices were used to characterize activity and severity of RA. CRP level was evaluated with quantitative immunoenzyme method. Results. Significant negative association was revealed between spine and femoral neck BMD and RA severity so as between femoral neck BMD and CRP level in pts with unchanged menstrual cycle and in postmenopausal pts.

  17. Correlation between Microvascular Density and Matrix Metalloproteinase 11 Expression in Prostate Cancer Tissues: a Preliminary Study in Thailand.

    Science.gov (United States)

    Kanharat, Nongnuch; Tuamsuk, Panya

    2015-01-01

    Prostate cancer is a major concern of public health. Microvascular density (MVD) is one of the prognostic markers for various solid cancers. Matrix metalloproteinase 11 (MMP11) plays an important role in angiogenesis and changes in its expression level are known to be associated with tumor progression and clinical outcome. To investigate the relationship between MVD and MMP11 expression in prostatic adenocarcinoma tissues. The expression levels of MMP11 and MVD were analyzed immunohistochemically for 50 specimens of prostatic adenocarcinoma. MMP11 was mainly expressed in stromal cells but rarely seen in epithelial cells. Mean MVD was 36/mm2, and it was correlated significantly only with bone metastases. MVD was also significantly correlated with MMP11 expression (r=0.29, p=0.044). MMP11 may alter the stromal microenvironment of prostate cancer to stimulate tumor angiogenesis.

  18. Theoretical molecular structure, vibrational frequencies and NMR investigations of 2-[(1E-2-aza-2-(5-methyl(2-pyridylethenyl]-4-bromobenzen-1-ol

    Directory of Open Access Journals (Sweden)

    Cemal Parlak

    2012-08-01

    Full Text Available The normal mode frequencies and corresponding vibrational assignments, 1H and 13C NMR chemical shifts and structural parameters (bond lengths, bond and dihedral angles of 2-[(1E-2-aza-2-(5-methyl(2-pyridylethenyl]-4-bromobenzen-1-ol (2mpe-4bb Schiff base compound have been theoretically examined by means of Hartree-Fock (HF and Becke-3-Lee-Yang-Parr (B3LYP density functional methods with 6-31G(d and 6-311++G(d,p basis sets. Furthermore, reliable vibrational assignments have made on the basis of potential energy distribution (PED calculated and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO of 2mpe-4bb have been predicted. Theoretical results have been successfully compared with available experimental data in the literature. Regarding the calculations, 2mpe-4bb prefers enol-imine form and DFT method is superior to HF approach except for predicting bond lengths.DOI: http://dx.doi.org/10.4314/bcse.v26i2.11

  19. DFT study of the effect of substituents on the absorption and emission spectra of Indigo

    Directory of Open Access Journals (Sweden)

    Cervantes-Navarro Francisco

    2012-07-01

    Full Text Available Abstract Background Theoretical analyses of the indigo dye molecule and its derivatives with Chlorine (Cl, Sulfur (S, Selenium (Se and Bromine (Br substituents, as well as an analysis of the Hemi-Indigo molecule, were performed using the Gaussian 03 software package. Results Calculations were performed based on the framework of density functional theory (DFT with the Becke 3- parameter-Lee-Yang-Parr (B3LYP functional, where the 6-31 G(d,p basis set was employed. The configuration interaction singles (CIS method with the same basis set was employed for the analysis of excited states and for the acquisition of the emission spectra. Conclusions The presented absorption and emission spectra were affected by the substitution position. When a hydrogen atom of the molecule was substituted by Cl or Br, practically no change in the absorbed and emitted energies relative to those of the indigo molecule were observed; however, when N was substituted by S or Se, the absorbed and emitted energies increased.

  20. Synthesis, Molecular Structure and Spectroscopic Investigations of Novel Fluorinated Spiro Heterocycles

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    Mohammad Shahidul Islam

    2015-05-01

    Full Text Available This paper describes an efficient and regioselective method for the synthesis of novel fluorinated spiro-heterocycles in excellent yield by cascade [5+1] double Michael addition reactions. The compounds 7,11-bis(4-fluorophenyl-2,4-dimethyl- 2,4-diazaspiro[5.5] undecane-1,3,5,9-tetraone (3a and 2,4-dimethyl-7,11-bis (4-(trifluoromethylphenyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetraone (3b were characterized by single-crystal X-ray diffraction, FT-IR and NMR techniques. The optimized geometrical parameters, infrared vibrational frequencies and NMR chemical shifts of the studied compounds have also been calculated using the density functional theory (DFT method, using Becke-3-Lee-Yang-Parr functional and the 6-311G(d,p basis set. There is good agreement between the experimentally determined structural parameters, vibrational frequencies and NMR chemical shifts of the studied compounds and those predicted theoretically. The calculated natural atomic charges using NBO method showed higher polarity of 3a compared to 3b.The calculated electronic spectra are also discussed based on the TD-DFT calculations.

  1. Synthesis, spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone.

    Science.gov (United States)

    Sheela, N R; Sampathkrishnan, S; Thirumalai Kumar, M; Muthu, S

    2013-05-15

    The title compound, 2(2-Hydroxyphenyl)-N-(4-Methylphenyl) Nitrone (2HPN4MPN) was synthesized and characterized by FT-IR, FT-Raman, UV-Vis and (1)HNMR, (13)CNMR spectral analysis. The molecular geometry, harmonic vibrational frequencies and bonding features of the title compound in the ground state are computed at three parameter hybrid functional Lee-Yang-Parr/6-311++G(d,p) levels of theory. The most stable conformer of 2HPN4MPN is identified from the computational results. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The UV-Vis spectrum was recorded in chloroform solution. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) complements the experimental findings. The calculated HOMO and LUMO energies confirm that charge transfer occurs within the molecule. In addition, DFT calculations of the compound, Molecular Electrostatic Potential (MEP), Natural Bond Orbital analysis (NBO) and non-linear optical (NLO) properties are performed at B3LYP/6-311++G(d,p) level of theory. Finally, the calculations are applied to simulated FT-IR and FT-Raman spectra of the title compound which show good agreement with observed spectra. Copyright © 2013 Elsevier B.V. All rights reserved.

  2. Circulating Zonulin Correlates with Density of Enteroviruses and Tolerogenic Dendritic Cells in the Small Bowel Mucosa of Celiac Disease Patients.

    Science.gov (United States)

    Vorobjova, Tamara; Raikkerus, Helerin; Kadaja, Lumme; Talja, Ija; Uibo, Oivi; Heilman, Kaire; Uibo, Raivo

    2017-02-01

    Impaired intestinal integrity, including increased permeability of the small bowel mucosa, has been shown in patients with celiac disease (CD) as well as with type 1 diabetes (T1D). Zonulin (ZO, pre-haptoglobin), a tight junction regulator, plays a particular role in the regulation of intestinal barrier function and in the pathogenesis of the above-mentioned diseases. To investigate whether enteroviruses (EVs) and immunoregulatory cells are associated with intestinal permeability in patients with CD alone and with coexistent T1D. Altogether 80 patients (mean age 10.68 ± 6.69 years) who had undergone small bowel biopsy were studied. Forty patients with functional dyspepsia and normal small bowel mucosa formed the control group. The circulating ZO level in sera was evaluated using ELISA. The densities of EV, FOXP3+ regulatory T cells (Tregs), indoleamine 2,3-dioxygenase (IDO+) dendritic cells (DCs) and glutamic acid dexarboxylase (GAD)65+ cells in small bowel mucosa were investigated by immunohistochemistry. The expression analysis of FOXP3, tight junction protein 1 (TJP1), gap junction (GJA1), IDO and CD103 genes was evaluated by real-time PCR. The ZO level was higher in CD patients compared to subjects with a normal small bowel mucosa, particularly in those with Marsh IIIc atrophy (p = 0.01), and correlated with the density of EV (r = 0.63; p = 0.0003) and IDO+ DCs (r = 0.58; p = 0.01) in the small bowel mucosa. The density of GAD65+ epithelial cells was correlated with the density of EV (r = 0.59; p = 0.03) and IDO+ DCs (r = 0.78; p = 0.004) in CD patients. The relative expression of FOXP3 mRNA in the small bowel mucosa tissue was significantly higher in patients with CD, compared to subjects with a normal mucosa, and correlated with the density of EV (r = 0.62; p = 0.017) as well as with the relative expression of IDO mRNA (r = 0.54; p = 0.019). The CD is associated with elevation of the circulating ZO level, the value of which

  3. Mammographic density is the main correlate of tumors detected on ultrasound but not on mammography.

    Science.gov (United States)

    Häberle, Lothar; Fasching, Peter A; Brehm, Barbara; Heusinger, Katharina; Jud, Sebastian M; Loehberg, Christian R; Hack, Carolin C; Preuss, Caroline; Lux, Michael P; Hartmann, Arndt; Vachon, Celine M; Meier-Meitinger, Martina; Uder, Michael; Beckmann, Matthias W; Schulz-Wendtland, Rüdiger

    2016-11-01

    Although mammography screening programs do not include ultrasound examinations, some diagnostic units do provide women with both mammography and ultrasonography. This article is concerned with estimating the risk of a breast cancer patient diagnosed in a hospital-based mammography unit having a tumor that is visible on ultrasound but not on mammography. A total of 1,399 women with invasive breast cancer from a hospital-based diagnostic mammography unit were included in this retrospective study. For inclusion, mammograms from the time of the primary diagnosis had to be available for computer-assisted assessment of percentage mammographic density (PMD), as well as Breast Imaging Reporting and Data System (BIRADS) assessment of mammography. In addition, ultrasound findings were available for the complete cohort as part of routine diagnostic procedures, regardless of any patient or imaging characteristics. Logistic regression analyses were conducted to identify predictors of mammography failure, defined as BIRADS assessment 1 or 2. The probability that the visibility of a tumor might be masked at diagnosis was estimated using a regression model with the identified predictors. Tumors were only visible on ultrasound in 107 cases (7.6%). PMD was the strongest predictor for mammography failure, but age, body mass index and previous breast surgery also influenced the risk, independently of the PMD. Risk probabilities ranged from 1% for a defined low-risk group up to 40% for a high-risk group. These findings might help identify women who should be offered ultrasound examinations in addition to mammography. © 2016 UICC.

  4. Correlation of mammographic density and serum calcium levels in patients with primary breast cancer.

    Science.gov (United States)

    Hack, Carolin C; Stoll, Martin J; Jud, Sebastian M; Heusinger, Katharina; Adler, Werner; Haeberle, Lothar; Ganslandt, Thomas; Heindl, Felix; Schulz-Wendtland, Rüdiger; Cavallaro, Alexander; Uder, Michael; Beckmann, Matthias W; Fasching, Peter A; Bayer, Christian M

    2017-06-01

    Percentage mammographic breast density (PMD) is one of the most important risk factors for breast cancer (BC). Calcium, vitamin D, bisphosphonates, and denosumab have been considered and partly confirmed as factors potentially influencing the risk of BC. This retrospective observational study investigated the association between serum calcium level and PMD. A total of 982 BC patients identified in the research database at the University Breast Center for Franconia with unilateral BC, calcium and albumin values, and mammogram at the time of first diagnosis were included. PMD was assessed, using a semiautomated method by two readers. Linear regression analyses were conducted to investigate the impact on PMD of the parameters of serum calcium level adjusted for albumin level, and well-known clinical predictors such as age, body mass index (BMI), menopausal status and confounder for serum calcium like season in which the BC was diagnosed. Increased calcium levels were associated with reduced PMD (P = 0.024). Furthermore, PMD was inversely associated with BMI (P < 0.001) and age (P < 0.001). There was also an association between PMD and menopausal status (P < 0.001). The goodness-of-fit of the regression model was moderate. This is the first study assessing the association between serum calcium level and PMD. An inverse association with adjusted serum calcium levels was observed. These findings add to previously published data relating to vitamin D, bisphosphonates, denosumab, and the RANK/RANKL signaling pathway in breast cancer risk and prevention. © 2017 The Authors. Cancer Medicine published by John Wiley & Sons Ltd.

  5. Synthesis, Spectroscopy, Theoretical, and Electrochemical Studies of Zn(II, Cd(II, and Hg(II Azide and Thiocyanate Complexes of a New Symmetric Schiff-Base Ligand

    Directory of Open Access Journals (Sweden)

    Morteza Montazerozohori

    2013-01-01

    Full Text Available Synthesis of zinc(II/cadmium(II/mercury(II thiocyanate and azide complexes of a new bidentate Schiff-base ligand (L with general formula of MLX2 (M = Zn(II, Cd(II, and Hg(II in ethanol solution at room temperature is reported. The ligand and metal complexes were characterized by using ultraviolet-visible (UV-visible, Fourier transform infrared (FT-IR, 1H- and 13C-NMR spectroscopy and physical characterization, CHN analysis, and molar conductivity. 1H- and 13C-NMR spectra have been studied in DMSO-d6. The reasonable shifts of FT-IR and NMR spectral signals of the complexes with respect to the free ligand confirm well coordination of Schiff-base ligand and anions in an inner sphere coordination space. The conductivity measurements as well as spectral data indicated that the complexes are nonelectrolyte. Theoretical optimization on the structure of ligand and its complexes was performed at the Becke’s three-parameter hybrid functional (B3 with the nonlocal correlation of Lee-Yang-Parr (LYP level of theory with double-zeta valence (LANL2DZ basis set using GAUSSIAN 03 suite of program, and then some theoretical structural parameters such as bond lengths, bond angles, and torsion angles were obtained. Finally, electrochemical behavior of ligand and its complexes was investigated. Cyclic voltammograms of metal complexes showed considerable changes with respect to free ligand.

  6. Correlation between bone mineral density and serum trace element contents of elderly males in Beijing urban area.

    Science.gov (United States)

    Wang, Liang; Yu, Haotian; Yang, Guohua; Zhang, Yan; Wang, Wenjiao; Su, Tianjiao; Ma, Weifeng; Yang, Fan; Chen, Liying; He, Li; Ma, Yuanzheng; Zhang, Yan

    2015-01-01

    Trace element levels are associated with the incidence of osteoporotic fractures, but related mechanisms remain unknown. Trace elements may interfere with growth, development and maintenance of bones. Therefore, we investigated whether plasma trace element levels are associated with bone mineral density in elderly males in Beijing. After epidemiologically investigating 91 elderly males with age ranging from 50 years to 80 years, we obtained a total of 30 healthy (group 1), 31 osteopoenic (group 2) and 30 osteoporotic (group 3) subjects. Blood was collected, and serum concentrations of trace elements were detected. Elderly males in the three groups were carefully matched in terms of body mass index. Iron, manganese, zinc, copper, selenium, cadmium and lead were analysed by inductively coupled plasma-mass spectrometry. Bone mineral density (BMD) was measured by QDR-2000 dual-energy X-ray absorptiometry. Correlation between BMD and serum element contents was analysed using SPSS16.0. The plasma levels of manganese, zinc, copper, selenium and lead were similar in all of the groups (P>0.05). Cadmium was significantly and negatively correlated with BMD of the lumbar vertebrae (Pbone levels of these trace elements to determine the relationship of these trace elements with osteoporosis.

  7. Factorization of percolation density correlation functions for clusters touching the sides of a rectangle

    Science.gov (United States)

    Simmons, Jacob J H; Ziff, Robert M; Kleban, Peter

    2009-02-01

    In this paper we consider the density, at a point z = x+iy, of critical percolation clusters that touch the left (PL(z)), right (PR(z)), or both (PLR(z)) sides of a rectangular system, with open boundary conditions on the top and bottom sides. While each of these quantities is non-universal and indeed vanishes in the continuum limit, the ratio C(z)=P_{L R}(z) / \\sqrt {P_L(z) P_R(z) \\Pi_{\\mathrm {h}}} , where Πh is the probability of left-right crossing given by Cardy, is a universal function of z. With wired (fixed) boundary conditions on the left- and right-hand sides, high-precision numerical simulations and theoretical arguments show that C(z) goes to a constant C0 = 27/2 3-3/4 π5/2 Γ(1/3)-9/2 = 1.029 9268... for points far from the ends, and varies by no more than a few per cent for all z values. Thus PLR(z) factorizes over the entire rectangle to very good approximation. In addition, the numerical observation that C(z) depends upon x but not upon y leads to an explicit expression for C(z) via conformal field theory for a long rectangle (semi-infinite strip). We also derive explicit expressions for PL(z), PR(z), and PLR(z) in this geometry, first by assuming y independence and then by a full analysis that obtains these quantities exactly with no assumption on the y behavior. In this geometry we obtain, in addition, the corresponding quantities in the case of open boundary conditions, which allows us to calculate C(z) in the open system. We give some theoretical results for an arbitrary rectangle as well. Our results also enable calculation of the finite-size corrections to the factorization near an isolated anchor point, for the case of clusters anchored at points. Finally, we present numerical results for a rectangle with periodic b.c. in the horizontal direction, and find C(z) that approaches a constant value C1≈1.022.

  8. Quantitative Analysis of Lens Nuclear Density Using Optical Coherence Tomography (OCT with a Liquid Optics Interface: Correlation between OCT Images and LOCS III Grading

    Directory of Open Access Journals (Sweden)

    You Na Kim

    2016-01-01

    Full Text Available Purpose. To quantify whole lens and nuclear lens densities using anterior-segment optical coherence tomography (OCT with a liquid optics interface and evaluate their correlation with Lens Opacities Classification System III (LOCS III lens grading and corrected distance visual acuity (BCVA. Methods. OCT images of the whole lens and lens nucleus of eyes with age-related nuclear cataract were analyzed using ImageJ software. The lens grade and nuclear density were represented in pixel intensity units (PIU and correlations between PIU, BCVA, and LOCS III were assessed. Results. Forty-seven eyes were analyzed. The mean whole lens and lens nuclear densities were 26.99 ± 5.23 and 19.43 ± 6.15 PIU, respectively. A positive linear correlation was observed between lens opacities (R2 = 0.187, p<0.01 and nuclear density (R2 = 0.316, p<0.01 obtained from OCT images and LOCS III. Preoperative BCVA and LOCS III were also positively correlated (R2 = 0.454, p<0.01. Conclusions. Whole lens and lens nuclear densities obtained from OCT correlated with LOCS III. Nuclear density showed a higher positive correlation with LOCS III than whole lens density. OCT with a liquid optics interface is a potential quantitative method for lens grading and can aid in monitoring and managing age-related cataracts.

  9. Bone mineral density (BMD) and computer tomographic measurements of the equine proximal phalanx in correlation with breaking strength.

    Science.gov (United States)

    Tóth, P; Horváth, C; Ferencz, V; Tóth, B; Váradi, A; Szenci, O; Bodó, G

    2013-01-01

    Despite the fact that bone mineral density (BMD) is an important fracture risk predictor in human medicine, studies in equine orthopedic research are still lacking. We hypothesized that BMD correlates with bone failure and fatigue fractures of this bone. Thus, the objectives of this study were to measure the structural and mechanical properties of the proximal phalanx with dual energy X-ray absorptiometry (DXA), to correlate the data obtained from DXA and computer tomography (CT) measurements to those obtained by loading pressure examination and to establish representative region of interest (ROI) for in vitro BMD measurements of the equine proximal phalanx for predicting bone failure force. DXA was used to measure the whole bone BMD and additional three ROI sites in 14 equine proximal phalanges. Following evaluation of the bone density, whole bone, cortical width and area in the mid-diaphyseal plane were measured on CT images. Bones were broken using a manually controlled universal bone crusher to measure bone failure force and reevaluated for the site of fractures on follow-up CT images. Compressive load was applied at a constant displacement rate of 2 mm/min until failure, defined as the first clear drop in the load measurement. The lowest BMD was measured at the trabecular region (mean +/- SD: 1.52 +/- 0.12 g/cm2; median: 1.48 g/cm2; range: 1.38-1.83 g/cm2). There was a significant positive linear correlation between trabelcular BMD and the breaking strength (P = 0.023, r = 0.62). The trabecular region of the proximal phalanx appears to be the only significant indicator of failure of strength in vitro. This finding should be reassessed to further reveal the prognostic value of trabecular BMD in an in vivo fracture risk model.

  10. Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

    Science.gov (United States)

    DePrince, A. Eugene; Mazziotti, David A.

    2010-01-01

    The parametric variational two-electron reduced-density-matrix (2-RDM) method is applied to computing electronic correlation energies of medium-to-large molecular systems by exploiting the spatial locality of electron correlation within the framework of the cluster-in-molecule (CIM) approximation [S. Li et al., J. Comput. Chem. 23, 238 (2002); J. Chem. Phys. 125, 074109 (2006)]. The 2-RDMs of individual molecular fragments within a molecule are determined, and selected portions of these 2-RDMs are recombined to yield an accurate approximation to the correlation energy of the entire molecule. In addition to extending CIM to the parametric 2-RDM method, we (i) suggest a more systematic selection of atomic-orbital domains than that presented in previous CIM studies and (ii) generalize the CIM method for open-shell quantum systems. The resulting method is tested with a series of polyacetylene molecules, water clusters, and diazobenzene derivatives in minimal and nonminimal basis sets. Calculations show that the computational cost of the method scales linearly with system size. We also compute hydrogen-abstraction energies for a series of hydroxyurea derivatives. Abstraction of hydrogen from hydroxyurea is thought to be a key step in its treatment of sickle cell anemia; the design of hydroxyurea derivatives that oxidize more rapidly is one approach to devising more effective treatments.

  11. Perfusion imaging of brain gliomas using arterial spin labeling: correlation with histopathological vascular density in MRI-guided biopsies

    Energy Technology Data Exchange (ETDEWEB)

    Di, Ningning; Pang, Haopeng; Ren, Yan; Yao, Zhenwei; Feng, Xiaoyuan [Huashan Hospital Fudan University, Department of Radiology, Shanghai (China); Dang, Xuefei [Shang Hai Gamma Knife Hospital, Shanghai (China); Cheng, Wenna [Binzhou Medical University Affiliated Hospital, Department of Pharmacy, Binzhou (China); Wu, Jingsong; Yao, Chengjun [Huashan Hospital Fudan University, Department of Neurosurgery, Shanghai (China)

    2017-01-15

    This study was designed to determine if cerebral blood flow (CBF) derived from arterial spin labeling (ASL) perfusion imaging could be used to quantitatively evaluate the microvascular density (MVD) of brain gliomas on a ''point-to-point'' basis by matching CBF areas and surgical biopsy sites as accurate as possible. The study enrolled 47 patients with treatment-naive brain gliomas who underwent preoperative ASL, 3D T1-weighted imaging with gadolinium contrast enhancement (3D T1C+), and T2 fluid acquisition of inversion recovery (T2FLAIR) sequences before stereotactic surgery. We histologically quantified MVD from CD34-stained sections of stereotactic biopsies and co-registered biopsy locations with localized CBF measurements. The correlation between CBF and MVD was determined using Spearman's correlation coefficient. P ≤.05 was considered statistically significant. Of the 47 patients enrolled in the study, 6 were excluded from the analysis because of brain shift or poor co-registration and localization of the biopsy site during surgery. Finally, 84 biopsies from 41 subjects were included in the analysis. CBF showed a statistically significant positive correlation with MVD (ρ = 0.567; P =.029). ASL can be a useful noninvasive perfusion MR method for quantitative evaluation of the MVD of brain gliomas. (orig.)

  12. Perfusion imaging of brain gliomas using arterial spin labeling: correlation with histopathological vascular density in MRI-guided biopsies

    International Nuclear Information System (INIS)

    Di, Ningning; Pang, Haopeng; Ren, Yan; Yao, Zhenwei; Feng, Xiaoyuan; Dang, Xuefei; Cheng, Wenna; Wu, Jingsong; Yao, Chengjun

    2017-01-01

    This study was designed to determine if cerebral blood flow (CBF) derived from arterial spin labeling (ASL) perfusion imaging could be used to quantitatively evaluate the microvascular density (MVD) of brain gliomas on a ''point-to-point'' basis by matching CBF areas and surgical biopsy sites as accurate as possible. The study enrolled 47 patients with treatment-naive brain gliomas who underwent preoperative ASL, 3D T1-weighted imaging with gadolinium contrast enhancement (3D T1C+), and T2 fluid acquisition of inversion recovery (T2FLAIR) sequences before stereotactic surgery. We histologically quantified MVD from CD34-stained sections of stereotactic biopsies and co-registered biopsy locations with localized CBF measurements. The correlation between CBF and MVD was determined using Spearman's correlation coefficient. P ≤.05 was considered statistically significant. Of the 47 patients enrolled in the study, 6 were excluded from the analysis because of brain shift or poor co-registration and localization of the biopsy site during surgery. Finally, 84 biopsies from 41 subjects were included in the analysis. CBF showed a statistically significant positive correlation with MVD (ρ = 0.567; P =.029). ASL can be a useful noninvasive perfusion MR method for quantitative evaluation of the MVD of brain gliomas. (orig.)

  13. Correlation of Vitamin D and Bone Mineral Density in Postmenopausal Women in 3 Different Regions of Turkey - Original Investigation

    Directory of Open Access Journals (Sweden)

    Merih Sarıdoğan

    2010-12-01

    Full Text Available Aim: To find the correlation with regard to various age groups between bone mineral density (BMD measured in spine and hip areas and Vitamin D level in 3 different cities. Material and Methods: The 3 cities (Marmara, Egean, South Turkey were located in different geographical regions. BMD was measured with DXA in spine (L1-4 and hip (femur neck and femur total areas by Hologic QDR4500. Serum Vitamin D and calcium levels were measured. Women over age 40 in these different cities were divided into 3 groups according to their age group. Results: A total of 558 woman were included in the study. Vitamin D levels in the 3 cities were found to be significantly different from each other (p<0.05. In Istanbul in both group 1 (40-49 years and 2 (50-59 years a weakly significant correlation was found between Vitamin D level and L1-4 T-score (r= -0.50, p<0.01 as well as serum calcium level and L1-4 T-score (r= -0.45, p<0.01 (r= -0.46, p<0.01. The significance for the correlation of femoral neck T-score and Vitamin D and calcium levels was weak (r= -0.26, p<0.05 and r=-0.30, p<0.05, respectively. No significant correlation between Vitamin D or calcium levels and T-scores at spinal or femoral neck and total hip T-scores existed for group 3 in Istanbul or any group in Izmir and Osmaniye. Vitamin D levels in Izmir was significantly higher than in Istanbul and Osmaniye. It can be concluded that in Istanbul in 3 groups there was a weakly significant correlation between Vitamin D level and L1-4 T-score (r= -0.44, p<0.001. Conclusion: In this study the most important result was correlation between BMD and low vitamin D levels. We concluded that correlation between BMD and vitamin D levels should be investigated in larger populations. (From the World of Osteoporosis 2010;16:49-52

  14. The correlation between the laser energy density and the properties of diamond-like carbon films with Nd:YAG (355 nm) excimer laser

    CERN Document Server

    Jung, H S; Pang, S S; Lee, S Y

    1998-01-01

    Diamond-like carbon (DLC) films were deposited using pulsed laser ablation of graphite target. The deposition process was performed with the change of laser energy density from 8 to 17 J/cm sup 2. collected from analytical results, laser energy density is seen to play an important role in the formation of sp sup 3 carbon bondings in films. Also, the optimal deposition condition for DLC films was proposed and correlated with the laser energy density.

  15. The correlation between temperature and humidity with the population density of Aedes aegypti as dengue fever’s vector

    Science.gov (United States)

    Sintorini, M. M.

    2018-01-01

    The weather change in South East Asia have triggered the increase of dengue fever illness in Indonesia. Jakarta has been declared as one of dengue fever endemic region. This research aim to gain the dynamic of dengue fever incidents related to temperature, humidity and the population density of Aedes aegypti. This research implementated Design of Ecology Study. The samples were collected from April 2015 to March 2016, from houses located in the suburbs i.e. Pasar Minggu, Ciracas, Sunter Agung, Palmerah and Bendungan Hilir. The sampling based on Sampling Design Cluster and each suburb represents 153 samples. The research shows correlation between temperature (p value 0.000) and humidity (p value 0,000) with Aedes aegypti as dengue fever’s Vector. Therefore, an early warning system should be developed based on environmental factors to anticipate the spread of dengue fever.

  16. Correlation of Bone Mineral Density on Quality of Life in Patients with Osteogenesis Imperfecta during Treatment with Denosumab.

    Science.gov (United States)

    Hoyer-Kuhn, Heike; Stark, Christina; Franklin, Jeremy; Schoenau, Eckhard; Semler, Oliver

    2017-11-01

    Osteogenesis imperfecta (OI) is a rare hereditary skeletal disease leading to recurrent fractures, short stature and impaired mobility. The phenotype varies from mildly affected patients to perinatal lethal forms. In most cases an impaired collagen production due to mutations in COL1A1 or COL1A2 cause this hereditary bone fragility syndrome with an autosomal dominant inheritance. Currently an interdisciplinary therapeutic approach with antiresorptive drugs, physiotherapy and surgical procedures is the state of the art therapy. The effect of such a therapy is evaluated by measuring different surrogate parameters like areal bone mineral density or by using different mobility tests or questionnaires. Up till now the impact of these parameters on quality of life of the patients is not evaluated. Currently pharmacological strategies are based on antiresorptive treatment with bisphosphonates. In this trial we investigated the effect of an antiresorptive therapy with the monoclonal antibody denosumab decreasing the activity of osteoclasts. Denosumab was administered subcutaneously in a dose of 1mg/kg body weight in 10 children with OI (5-10 years of age) every 12 weeks for 48 weeks. Areal bone mineral density, mobility, pain scores and quality of life were measured. The results showed a good effect of the treatment on bone mineral density but this improvement showed no correlation to pain and quality of life. In conclusion further trials have to define parameters to assess interventions which influence activities of daily life of the patients. An interdisciplinary approach including physicians, basic researchers and patient organisation is needed to focus research on topics improving quality of life of patients with severe skeletal diseases. Copyright© of YS Medical Media ltd.

  17. Increasing Public Awareness of Direct-to-Consumer Genetic Tests: Health Care Access, Internet Use, and Population Density Correlates

    International Nuclear Information System (INIS)

    Rutten, L. J. F.; Gollust, S. E.; Naveed, S.; Moser, R. P.

    2012-01-01

    Uncertainty around the value of and appropriate regulatory models for direct-to-consumer (DTC) genetic testing underscores the importance of tracking public awareness of these services. We analyzed nationally representative, cross-sectional data from the Health Information National Trends Survey in 2008 (n=7, 674) and 2011 (n=3, 959) to assess population-level changes in awareness of DTC genetic testing in the U.S. and to explore socio demographic, health care, Internet use, and population density correlates. Overall, awareness increased significantly from 29% in 2008 to 37% in 2011. The observed increase in awareness from 2008 to 2011 remained significant (OR=1.39) even when adjusted for socio demographic variables, health care access, Internet use, and population density. Independent of survey year, the odds of awareness of DTC genetic tests were significantly higher for those aged 50-64 (OR=1.64), and 65-74 (O R=1.60); college graduates (OR=2.02 ); those with a regular source of health care (OR=1.27); those with a prior cancer diagnosis (OR=1.24); those who use the Internet (OR=1.27); and those living in urban areas ( OR=1.25). Surveillance of awareness-along with empirical data on use of and response to genetic risk information-can inform public health and policy efforts to maximize benefits and minimize risks of DTC genetic testing.

  18. The natural emergence of the correlation between H2 and star formation rate surface densities in galaxy simulations

    Science.gov (United States)

    Lupi, Alessandro; Bovino, Stefano; Capelo, Pedro R.; Volonteri, Marta; Silk, Joseph

    2018-03-01

    In this study, we present a suite of high-resolution numerical simulations of an isolated galaxy to test a sub-grid framework to consistently follow the formation and dissociation of H2 with non-equilibrium chemistry. The latter is solved via the package KROME, coupled to the mesh-less hydrodynamic code GIZMO. We include the effect of star formation (SF), modelled with a physically motivated prescription independent of H2, supernova feedback and mass-losses from low-mass stars, extragalactic and local stellar radiation, and dust and H2 shielding, to investigate the emergence of the observed correlation between H2 and SF rate surface densities. We present two different sub-grid models and compare them with on-the-fly radiative transfer (RT) calculations, to assess the main differences and limits of the different approaches. We also discuss a sub-grid clumping factor model to enhance the H2 formation, consistent with our SF prescription, which is crucial, at the achieved resolution, to reproduce the correlation with H2. We find that both sub-grid models perform very well relative to the RT simulation, giving comparable results, with moderate differences, but at much lower computational cost. We also find that, while the Kennicutt-Schmidt relation for the total gas is not strongly affected by the different ingredients included in the simulations, the H2-based counterpart is much more sensitive, because of the crucial role played by the dissociating radiative flux and the gas shielding.

  19. Tetragonal fcc-Fe induced by κ -carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory

    Science.gov (United States)

    Liebscher, Christian H.; Yao, Mengji; Dey, Poulumi; Lipińska-Chwalek, Marta; Berkels, Benjamin; Gault, Baptiste; Hickel, Tilmann; Herbig, Michael; Mayer, Joachim; Neugebauer, Jörg; Raabe, Dierk; Dehm, Gerhard; Scheu, Christina

    2018-02-01

    Correlative scanning transmission electron microscopy, atom probe tomography, and density functional theory calculations resolve the correlation between elastic strain fields and local impurity concentrations on the atomic scale. The correlative approach is applied to coherent interfaces in a κ -carbide strengthened low-density steel and establishes a tetragonal distortion of fcc-Fe. An interfacial roughness of ˜1 nm and a localized carbon concentration gradient extending over ˜2 -3 nm is revealed, which originates from the mechano-chemical coupling between local strain and composition.

  20. Cross-correlation Weak Lensing of SDSS galaxy Clusters II: Cluster Density Profiles and the Mass--Richness Relation

    Energy Technology Data Exchange (ETDEWEB)

    Johnston, David E.; Sheldon, Erin S.; Wechsler, Risa H.; Rozo, Eduardo; Koester, Benjamin P.; Frieman, Joshua A.; McKay, Timothy A.; Evrard, August E.; Becker, Matthew; Annis, James

    2007-09-28

    We interpret and model the statistical weak lensing measurements around 130,000 groups and clusters of galaxies in the Sloan Digital Sky Survey presented by Sheldon et al. (2007). We present non-parametric inversions of the 2D shear profiles to the mean 3D cluster density and mass profiles in bins of both optical richness and cluster i-band luminosity. Since the mean cluster density profile is proportional to the cluster-mass correlation function, the mean profile is spherically symmetric by the assumptions of large-scale homogeneity and isotropy. We correct the inferred 3D profiles for systematic effects, including non-linear shear and the fact that cluster halos are not all precisely centered on their brightest galaxies. We also model the measured cluster shear profile as a sum of contributions from the brightest central galaxy, the cluster dark matter halo, and neighboring halos. We infer the relations between mean cluster virial mass and optical richness and luminosity over two orders of magnitude in cluster mass; the virial mass at fixed richness or luminosity is determined with a precision of {approx} 13% including both statistical and systematic errors. We also constrain the halo concentration parameter and halo bias as a function of cluster mass; both are in good agreement with predictions from N-body simulations of LCDM models. The methods employed here will be applicable to deeper, wide-area optical surveys that aim to constrain the nature of the dark energy, such as the Dark Energy Survey, the Large Synoptic Survey Telescope and space-based surveys.

  1. Cardiopulmonary fitness correlates with regional cerebral grey matter perfusion and density in men with coronary artery disease.

    Directory of Open Access Journals (Sweden)

    Bradley J MacIntosh

    Full Text Available Physical activity is associated with positive effects on the brain but there is a paucity of clinical neuroimaging data in patients with coronary artery disease (CAD, a cardiovascular condition associated with grey matter loss. The purpose of this study was to determine which brain regions are impacted by cardiopulmonary fitness and with the change in fitness after 6 months of exercise-based cardiac rehabilitation.CAD patients underwent magnetic resonance imaging at baseline, and peak volume of oxygen uptake during exercise testing (VO2Peak was measured at baseline and after 6 months of training. T1-weighted structural images were used to perform grey matter (GM voxel-based morphometry (VBM. Pseudo-continuous arterial spin labeling (pcASL was used to produce cerebral blood flow (CBF images. VBM and CBF data were tested voxel-wise using VO2Peak and age as explanatory variables.In 30 men with CAD (mean age 65±7 years, VBM and CBF identified 7 and 5 respective regions positively associated with baseline VO2Peak. These included the pre- and post-central, paracingulate, caudate, hippocampal regions and converging findings in the putamen. VO2Peak increased by 20% at follow-up in 29 patients (t = 9.6, df = 28, p<0.0001. Baseline CBF in the left post-central gyrus and baseline GM density in the right putamen predicted greater change in VO2Peak.Perfusion and GM density were associated with fitness at baseline and with greater fitness gains with exercise. This study identifies new neurobiological correlates of fitness and demonstrates the utility of multi-modal MRI to evaluate the effects of exercise in CAD patients.

  2. Road density

    Data.gov (United States)

    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...

  3. 3D MRI for Quantitative Analysis of Quadrant Percent Breast Density: Correlation with Quadrant Location of Breast Cancer.

    Science.gov (United States)

    Chen, Jeon-Hor; Liao, Fuyi; Zhang, Yang; Li, Yifan; Chang, Chia-Ju; Chou, Chen-Pin; Yang, Tsung-Lung; Su, Min-Ying

    2017-07-01

    Breast cancer occurs more frequently in the upper outer (UO) quadrant, but whether this higher cancer incidence is related to the greater amount of dense tissue is not known. Magnetic resonance imaging acquires three-dimensional volumetric images and is the most suitable among all breast imaging modalities for regional quantification of density. This study applied a magnetic resonance imaging-based method to measure quadrant percent density (QPD), and evaluated its association with the quadrant location of the developed breast cancer. A total of 126 cases with pathologically confirmed breast cancer were reviewed. Only women who had unilateral breast cancer located in a clear quadrant were selected for analysis. A total of 84 women, including 47 Asian women and 37 western women, were included. An established computer-aided method was used to segment the diseased breast and the contralateral normal breast, and to separate the dense and fatty tissues. Then, a breast was further separated into four quadrants using the nipple and the centroid as anatomic landmarks. The tumor was segmented using a computer-aided method to determine its quadrant location. The distribution of cancer quadrant location, the quadrant with the highest QPD, and the proportion of cancers occurring in the highest QPD were analyzed. The highest incidence of cancer occurred in the UO quadrant (36 out of 84, 42.9%). The highest QPD was also noted most frequently in the UO quadrant (31 out of 84, 36.9%). When correlating the highest QPD with the quadrant location of breast cancer, only 17 women out of 84 (20.2%) had breast cancer occurring in the quadrant with the highest QPD. The results showed that the development of breast cancer in a specific quadrant could not be explained by the density in that quadrant, and further studies are needed to find the biological reasons accounting for the higher breast cancer incidence in the UO quadrant. Copyright © 2017 The Association of University Radiologists

  4. Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

    Energy Technology Data Exchange (ETDEWEB)

    Betzinger, Markus

    2011-12-14

    In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

  5. Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

    International Nuclear Information System (INIS)

    Betzinger, Markus

    2011-01-01

    In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

  6. Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.

    Science.gov (United States)

    Goodpaster, Jason D; Barnes, Taylor A; Manby, Frederick R; Miller, Thomas F

    2012-12-14

    Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the accuracy and stability of WFT-in-DFT embedding calculations. In particular, we develop spin-dependent embedding potentials in both restricted and unrestricted orbital formulations to enable WFT-in-DFT embedding for open-shell systems, and develop an orbital-occupation-freezing technique to improve the convergence of optimized effective potential calculations that arise in the evaluation of the embedding potential. The new techniques are demonstrated in applications to the van-der-Waals-bound ethylene-propylene dimer and to the hexa-aquairon(II) transition-metal cation. Calculation of the dissociation curve for the ethylene-propylene dimer reveals that WFT-in-DFT embedding reproduces full CCSD(T) energies to within 0.1 kcal/mol at all distances, eliminating errors in the dispersion interactions due to conventional exchange-correlation (XC) functionals while simultaneously avoiding errors due to subsystem partitioning across covalent bonds. Application of WFT-in-DFT embedding to the calculation of the low-spin/high-spin splitting energy in the hexaaquairon(II) cation reveals that the majority of the dependence on the DFT XC functional can be eliminated by treating only the single transition-metal atom at the WFT level; furthermore, these calculations demonstrate the substantial effects of open-shell contributions to the embedding potential, and they suggest that restricted open-shell WFT-in-DFT embedding provides better accuracy than unrestricted open-shell WFT-in-DFT embedding due to the removal of spin contamination.

  7. Correlation between Podoplanin-positive Lymphatic Microvessel Density 
and CT Characteristics of Non-small Cell Lung Cancer

    Directory of Open Access Journals (Sweden)

    Hui ZHOU

    2012-01-01

    Full Text Available Background and objective It has been proven that ymphatic microvessel density (LMVD was closely correlated with the lymphatic metastasis of non-small cell lung cancer (NSCLC. The aim of the present study is to explore the relationship between podoplanin-LMVD and multi-slice spiral computed tomography (MSCT characteristics of NSCLC. Methods MSCT scanning was performed on 34 cases of NSCLC (squamous carcinoma, 15 cases; adenocarcinoma, 15 cases; and adenosquamous carcinoma, 4 cases prior to operation. Clinical pathology results, including lymph node metastasis, were obtained. CT characteristics, such as shape of the edge, internal structure, and adjacent structures, were described. LMVD in the central and peripheral areas examined respectively using SP immunohistochemical technique were analyzed. Results Lymph node metastasis was found to be associated with LMVD in the peripheral areas. LMVD in the peripheral areas of the resected lesions, the MSCT findings of which included spinous process, pleural indentation, and carcinomatous lymphangitis, was higher than that of the lesions without these MSCT characteristics (P<0.05. Conclusion MSCT findings of spinous process, pleural indentation, or carcinomatous lymphangitis of NSCLC may suggest a higher level of tumor lymphangiogenesis with a higher risk of lymph node metastasis.

  8. Correlation between bone mineral density and serum trace elements in response to supervised aerobic training in older adults

    Directory of Open Access Journals (Sweden)

    Alghadir AH

    2016-02-01

    index were significantly linked with the enhancement in the levels of BAP, BMD hip, and BMD spine. These results supported the preventive effects of moderate exercise in healthy subjects against osteoporosis. In both sexes, the changes in serum trace elements significantly correlated (P<0.05 with the improvement in BAP, BMD hip, BMD spine, and body mass index in all groups.Conclusion: The observed changes in the levels of Ca, Mn, Cu, and Zn were shown to be positively correlated with improved bone mass density among control and osteoporosis subjects of both sexes. These results demonstrate that aerobic exercise of moderate intensity might protect bone and cartilage by regulation of body trace elements which are involved in the biosynthesis of bone matrix structures and inhibition of bone resorption process via a proposed anti-free radical mechanism. Keywords: essential minerals, osteoporosis, bone density, aerobic exercise, BMD, bone metabolism

  9. Measurement of high pressure densities and atmospheric pressure viscosities of alkyl phosphate anion ionic liquids and correlation with the ε∗-modified Sanchez-Lacombe equation of state

    International Nuclear Information System (INIS)

    Hiraga, Yuya; Goto, Musashi; Sato, Yoshiyuki; Smith, Richard L.

    2017-01-01

    Highlights: • Experimental densities for phosphate anion ionic liquids at pressures up to 200 MPa. • Atmospheric densities and viscosities of phosphate anion ionic liquids. • Data correlation with ε ∗ -modified Sanchez-Lacombe equation of state. • Close-packed volume value important for reliable correlation with lattice equations. • Low close-packed volume of ε ∗ -mod SL EoS allows reliable correlation of PVT data. - Abstract: High pressure densities up to 200 MPa from 313 to 393 K and atmospheric pressure viscosities from 293 to 373 K for two alkyl phosphate anion ionic liquids, 1-ethyl-3-methylimidazolium dimethylphosphate ([emim][DMP]) and 1-butyl-3-methylimidazolium dimethylphosphate ([bmim][DMP]), are reported. Several forms of the Tait equation were applied and all forms could correlate the data to within 0.03% average relative deviation (ARD). The derivative properties calculated had specific trends for the ionic liquids. The ε ∗ -modified Sanchez-Lacombe equation of state could correlate the data to within an ARD of 0.07%, and the deviations were lower than those of the original Sanchez-Lacombe equation of state (0.19%). The improvement by ε ∗ -modified Sanchez-Lacombe equation of state can be attributed its assumed close-packed density structure at low temperature.

  10. Correlation between Cholesterol, Triglycerides, Calculated, and Measured Lipoproteins: Whether Calculated Small Density Lipoprotein Fraction Predicts Cardiovascular Risks

    Science.gov (United States)

    Fazal, Nadeem; Gilani Shah, Athar Abbas; Manzoor, Syed Mohsin; Asif, Naveed; Ijaz, Aamir; Niazi, Najmusaqib Khan; Yasir, Muhammad

    2017-01-01

    Background Recent literature in lipidology has identified LDL-fractions to be more atherogenic. In this regard, small density LDL-cholesterol (sdLDLc) has been considered to possess more atherogenicity than other LDL-fractions like large buoyant LDL-cholesterol (lbLDLc). Recently, Srisawasdi et al. have developed a method for calculating sdLDLc and lbLDLc based upon a regression equation. Using that in developing world may provide us with a valuable tool for ASCVD risk prediction. Objective (1) To correlate directly measured and calculated lipid indices with insulin resistance, UACR, glycated hemoglobin, anthropometric indices, and blood pressure. (2) To evaluate these lipid parameters in subjects with or without metabolic syndrome, nephropathy, and hypertension and among various groups based upon glycated hemoglobin results. Design Cross-sectional study. Place and Duration of Study. From Jan 2016 to 15 April 2017. Subjects and Methods Finally enrolled subjects (male: 110, female: 122) were evaluated for differences in various lipid parameters, including measured LDL-cholesterol (mLDLc), HDLc and calculated LDL-cholesterol (cLDLc), non-HDLc, sdLDLC, lbLDLC, and their ratio among subjects with or without metabolic syndrome, nephropathy, glycation index, anthropometric indices, and hypertension. Results Significant but weak correlation was mainly observed between anthropometric indices, insulin resistance, blood pressure, and nephropathy for non-HDLc, sdLDLc, and sdLDLc/lbLDLc. Generally lipid indices were higher among subjects with metabolic syndrome [{sdLDLc: 0.92 + 0.33 versus 0.70 + 0.29 (p 7.0%. Subjects having nephropathy (UACR > 2.4 mg/g) had higher concentration of non-HDLc levels in comparison to sdLDLc [{non-HDLc: 3.68 + 0.59 versus 3.36 + 0.43} (p = 0.007), {sdLDLc: 0.83 + 0.27 versus 0.75 + 0.35 (p = NS)}]. Conclusion Lipid markers including cLDLc and mLDLc are less associated with traditional ASCVD markers than non-HDLc, sdLDLc, and sdLDLc/lbLDLc in

  11. Correlation between Cholesterol, Triglycerides, Calculated, and Measured Lipoproteins: Whether Calculated Small Density Lipoprotein Fraction Predicts Cardiovascular Risks

    Directory of Open Access Journals (Sweden)

    Sikandar Hayat Khan

    2017-01-01

    Full Text Available Background. Recent literature in lipidology has identified LDL-fractions to be more atherogenic. In this regard, small density LDL-cholesterol (sdLDLc has been considered to possess more atherogenicity than other LDL-fractions like large buoyant LDL-cholesterol (lbLDLc. Recently, Srisawasdi et al. have developed a method for calculating sdLDLc and lbLDLc based upon a regression equation. Using that in developing world may provide us with a valuable tool for ASCVD risk prediction. Objective. (1 To correlate directly measured and calculated lipid indices with insulin resistance, UACR, glycated hemoglobin, anthropometric indices, and blood pressure. (2 To evaluate these lipid parameters in subjects with or without metabolic syndrome, nephropathy, and hypertension and among various groups based upon glycated hemoglobin results. Design. Cross-sectional study. Place and Duration of Study. From Jan 2016 to 15 April 2017. Subjects and Methods. Finally enrolled subjects (male: 110, female: 122 were evaluated for differences in various lipid parameters, including measured LDL-cholesterol (mLDLc, HDLc and calculated LDL-cholesterol (cLDLc, non-HDLc, sdLDLC, lbLDLC, and their ratio among subjects with or without metabolic syndrome, nephropathy, glycation index, anthropometric indices, and hypertension. Results. Significant but weak correlation was mainly observed between anthropometric indices, insulin resistance, blood pressure, and nephropathy for non-HDLc, sdLDLc, and sdLDLc/lbLDLc. Generally lipid indices were higher among subjects with metabolic syndrome [{sdLDLc: 0.92 + 0.33 versus 0.70 + 0.29 (p 7.0%. Subjects having nephropathy (UACR > 2.4 mg/g had higher concentration of non-HDLc levels in comparison to sdLDLc [{non-HDLc: 3.68 + 0.59 versus 3.36 + 0.43} (p=0.007, {sdLDLc: 0.83 + 0.27 versus 0.75 + 0.35 (p=NS}]. Conclusion. Lipid markers including cLDLc and mLDLc are less associated with traditional ASCVD markers than non-HDLc, sdLDLc, and sd

  12. Correlation between Onset Oxidation Temperature (OOT) and Fourier Transform Infrared Spectroscopy (FTIR) for monitoring the restabilization of Recycled Low-density Polyethylene (LDPE)

    Energy Technology Data Exchange (ETDEWEB)

    Ruvolo-Filho, Adhemar; Pelozzi, Tadeu Luiz Alonso, E-mail: adhemar@power.ufscar.br [Universidade Federal de Sao Carlos (UFSCar), SP (Brazil). Departamento de Quimica

    2013-07-01

    In this work a new method was developed for monitoring the oxidative stability of restabilized and non-restabilized low-density polyethylene (LDPE) during multiple extrusion cycles. The method is based on correlations between Fourier Transform Infrared Spectroscopy (FTIR) and Onset Oxidation Temperature (OOT). Non-linear calibration curves correlating the concentration of primary or secondary antioxidants and the OOT values were obtained. (author)

  13. Serum free and bio-available 25-hydroxyvitamin D correlate better with bone density than serum total 25-hydroxyvitamin D.

    Science.gov (United States)

    Johnsen, Martin S; Grimnes, Guri; Figenschau, Yngve; Torjesen, Peter A; Almås, Bjørg; Jorde, Rolf

    2014-04-01

    In the circulation 25-hydroxyvitamin D (25(OH)D) is bound to vitamin D-binding protein (DBP) and albumin. Only a small fraction is in the unbound, free form. According to the 'free-hormone-hypothesis' only the free form is biologically active. Genetic differences in DBP may affect the binding to 25(OH)D and thereby the amount of free 25(OH)D. In the present study sera were obtained from 265 postmenopausal women with low bone mass density (BMD). Serum 25(OH)D, DBP and albumin were measured and the free and bio-available (free + albumin-bound) 25(OH)D calculated. Based on genotyping of the polymorphisms rs7041 and rs4588, the six common DBP phenotypes were identified and the free and bio-available 25(OH)D calculated according to the corresponding binding coefficients. Relations between measures of 25(OH)D and PTH and BMD were evaluated with linear regression adjusted for age and BMI. The calculated amount of free and bio-available 25(OH)D was 0.03% and 13.1%, respectively, of the measured total serum 25(OH)D. Adjusting for DBP phenotype affected the calculated free and bio-available 25(OH)D levels up to 37.5%. All measures of 25(OH)D correlated significantly with PTH, whereas a significant association with BMD was only seen for the free and bio-available 25(OH)D measures. Adjusting for the DBP phenotypes improved the associations. These relations were almost exclusively seen in subjects not using vitamin D and/or calcium supplements. In conclusion, the free and bio-available forms of 25(OH)D may be a more informative measure of vitamin D status than total 25(OH)D. Adjustment for DBP phenotype may improve this further.

  14. Dysregulated B cell expression of RANKL and OPG correlates with loss of bone mineral density in HIV infection.

    Directory of Open Access Journals (Sweden)

    Kehmia Titanji

    2014-10-01

    Full Text Available HIV infection is associated with high rates of osteopenia and osteoporosis, but the mechanisms involved are unclear. We recently reported that bone loss in the HIV transgenic rat model was associated with upregulation of B cell expression of the key osteoclastogenic cytokine receptor-activator of NF-κB ligand (RANKL, compounded by a simultaneous decline in expression of its physiological moderator, osteoprotegerin (OPG. To clinically translate these findings we performed cross-sectional immuno-skeletal profiling of HIV-uninfected and antiretroviral therapy-naïve HIV-infected individuals. Bone resorption and osteopenia were significantly higher in HIV-infected individuals. B cell expression of RANKL was significantly increased, while B cell expression of OPG was significantly diminished, conditions favoring osteoclastic bone resorption. The B cell RANKL/OPG ratio correlated significantly with total hip and femoral neck bone mineral density (BMD, T- and/or Z-scores in HIV infected subjects, but revealed no association at the lumbar spine. B cell subset analyses revealed significant HIV-related increases in RANKL-expressing naïve, resting memory and exhausted tissue-like memory B cells. By contrast, the net B cell OPG decrease in HIV-infected individuals resulted from a significant decline in resting memory B cells, a population containing a high frequency of OPG-expressing cells, concurrent with a significant increase in exhausted tissue-like memory B cells, a population with a lower frequency of OPG-expressing cells. These data validate our pre-clinical findings of an immuno-centric mechanism for accelerated HIV-induced bone loss, aligned with B cell dysfunction.

  15. Dysregulated B Cell Expression of RANKL and OPG Correlates with Loss of Bone Mineral Density in HIV Infection

    Science.gov (United States)

    Titanji, Kehmia; Vunnava, Aswani; Sheth, Anandi N.; Delille, Cecile; Lennox, Jeffrey L.; Sanford, Sara E.; Foster, Antonina; Knezevic, Andrea; Easley, Kirk A.

    2014-01-01

    HIV infection is associated with high rates of osteopenia and osteoporosis, but the mechanisms involved are unclear. We recently reported that bone loss in the HIV transgenic rat model was associated with upregulation of B cell expression of the key osteoclastogenic cytokine receptor-activator of NF-κB ligand (RANKL), compounded by a simultaneous decline in expression of its physiological moderator, osteoprotegerin (OPG). To clinically translate these findings we performed cross-sectional immuno-skeletal profiling of HIV-uninfected and antiretroviral therapy-naïve HIV-infected individuals. Bone resorption and osteopenia were significantly higher in HIV-infected individuals. B cell expression of RANKL was significantly increased, while B cell expression of OPG was significantly diminished, conditions favoring osteoclastic bone resorption. The B cell RANKL/OPG ratio correlated significantly with total hip and femoral neck bone mineral density (BMD), T- and/or Z-scores in HIV infected subjects, but revealed no association at the lumbar spine. B cell subset analyses revealed significant HIV-related increases in RANKL-expressing naïve, resting memory and exhausted tissue-like memory B cells. By contrast, the net B cell OPG decrease in HIV-infected individuals resulted from a significant decline in resting memory B cells, a population containing a high frequency of OPG-expressing cells, concurrent with a significant increase in exhausted tissue-like memory B cells, a population with a lower frequency of OPG-expressing cells. These data validate our pre-clinical findings of an immuno-centric mechanism for accelerated HIV-induced bone loss, aligned with B cell dysfunction. PMID:25393853

  16. Correlation analysis between bone density measured by quantitative CT and blood sugar level of aged patients with non-insulin-dependent diabetes mellitus

    International Nuclear Information System (INIS)

    Wang Guizhi; Liang Ping; Qiao Junhua; Liu Chunyan

    2008-01-01

    Objective: To approach the correlation between the bone density measured by quantitative CT and the blood sugar level of the aged patients with non-insulin-dependent diabetes mellitus, and observe the effects of the blood sugar level on the bone density. Methods: The lumbar bone densities and the blood sugar levels of 160 aged patients with non-insulin-dependent diabetes mellitus (hyperglycemia group 80 cases, euglycemia group 80 cases ) and the healthy aged people (80 cases) were detected by quantitative CT and serum biochemical detection; the correlation between the blood sugar level and the bone density and the osteoporosis occurrence status of aged people in various groups were analyzed. Results: The bone density in the non-insulin-dependent diabetes and hyperglycemia group was lower than those in normal (control) group and non-insulin-dependent diabetes and euglycemia group (P<0.05); the morbility of osteoporosis in the non-insulin-dependent diabetes and hyperglycemia group was higher than those in normal (control) group and non-insulin-dependent diabetes and euglycemia group (P<0.05); negative correlation was found between the bone density and the blood sugar level (aged male group: r=-0.7382, P=0.0013; aged female group: r=-0.8343, P=0.0007). Conclusion: The blood sugar level affects the bone density of the aged patients with non-insulin-dependent diabetes mellitus; the higher the blood sugar level, the lower the bone density. The non-insulin-dependent diabetes aged patients with hyperglycemia have the liability of osteoporosis. (authors)

  17. A statistical model for estimation of fish density including correlation in size, space, time and between species from research survey data

    DEFF Research Database (Denmark)

    Nielsen, J. Rasmus; Kristensen, Kasper; Lewy, Peter

    2014-01-01

    Trawl survey data with high spatial and seasonal coverage were analysed using a variant of the Log Gaussian Cox Process (LGCP) statistical model to estimate unbiased relative fish densities. The model estimates correlations between observations according to time, space, and fish size and includes...

  18. Correlations between critical current density, jc, critical temperature, Tc, and structural quality of Y1B2Cu3O7-x thin superconducting films

    International Nuclear Information System (INIS)

    Chrzanowski, J.; Xing, W.B.; Atlan, D.

    1994-01-01

    Correlations between critical current density (j c ) critical temperature (T c ) and the density of edge dislocations and nonuniform strain have been observed in YBCO thin films deposited by pulsed laser ablation on (001) LaAlO 3 single crystals. Distinct maxima in j c as a function of the linewidths of the (00 ell) Bragg reflections and as a function of the mosaic spread have been found in the epitaxial films. These maxima in j c indicate that the magnetic flux lines, in films of structural quality approaching that of single crystals, are insufficiently pinned which results in a decreased critical current density. T c increased monotonically with improving crystalline quality and approached a value characteristic of a pure single crystal. A strong correlation between j c and the density of edge dislocations N D was found. At the maximum of the critical current density the density of edge dislocations was estimated to be N D ∼1-2 x 10 9 /cm 2

  19. Density structure of the cratonic mantle in Southern Africa. 2. Correlations with kimberlite distribution, seismic velocities, and Moho sharpness

    DEFF Research Database (Denmark)

    Artemieva, Irina; Vinnik, Lev

    2016-01-01

    belts.Wedemonstrate that in southern Africa, the lithosphericmantle has a general trend in mantle density increase from Archean to younger lithospheric terranes. Density of the Kaapvaal mantle is typically cratonic, with a subtle difference between the eastern, more depleted, (3.31– 3.33 g/cm3...

  20. A statistical model for estimation of fish density including correlation in size, space, time and between species from research survey data.

    Directory of Open Access Journals (Sweden)

    J Rasmus Nielsen

    Full Text Available Trawl survey data with high spatial and seasonal coverage were analysed using a variant of the Log Gaussian Cox Process (LGCP statistical model to estimate unbiased relative fish densities. The model estimates correlations between observations according to time, space, and fish size and includes zero observations and over-dispersion. The model utilises the fact the correlation between numbers of fish caught increases when the distance in space and time between the fish decreases, and the correlation between size groups in a haul increases when the difference in size decreases. Here the model is extended in two ways. Instead of assuming a natural scale size correlation, the model is further developed to allow for a transformed length scale. Furthermore, in the present application, the spatial- and size-dependent correlation between species was included. For cod (Gadus morhua and whiting (Merlangius merlangus, a common structured size correlation was fitted, and a separable structure between the time and space-size correlation was found for each species, whereas more complex structures were required to describe the correlation between species (and space-size. The within-species time correlation is strong, whereas the correlations between the species are weaker over time but strong within the year.

  1. Correlation between sex hormone levels and bone metabolic markers and bone mineral density in male patients with type 2 diabetes mellitus

    Directory of Open Access Journals (Sweden)

    Yu-Lian Lu

    2016-10-01

    Full Text Available Objective: To investigate the correlation of sex hormone levels and bone metabolic markers and bone mineral density in male patients with type 2 diabetes mellitus (T2DM. Methods: A total of 110 male patients with T2DM who were treated in Wuxi NO.2 People's Hospital from June 2015 to March 2016 were selected as the research subjects. All of the patients were assigned into the osteoporosis group (OP group, n=63 and normal bone mass group (NOP group, n=47 according to their bone mineral density. The following general parameters of the two groups were analyzed including age, body mass index, course of diabetes, fasting bloodglucose (FBG, 2 hour postprandial blood glucose (2hPBG, glycosylated hemoglobin (HbAlc, etc. Sex hormone levels such as estradiol (E2, progestone (P, testosterone (T, follicle stimulating hormone (FSH, luteinizing hormone (LH, prolactin (PRL and bone metabolic indexes such as BGP, bone alkaline phosphates (BAP, blood calcium, serum phosphorus, urinary calcium/creatinine ratio and bone mineral densities of L2-4 lumbar, femoral neck, trochanters and Ward’s triangle were analyzed. The correlation between sex hormone levels and bone metabolic markers and bone mineral density was analyzed. Results: Compared with patients in the NOP group, patients in the OP group were elder and had longer courses of the disease, lower body mass indexes, lower levels of E2 and T, higher levels of BGP and BAP, and lower bone mineral densities of L2-4 lumbar, femoral neck, trochanters and Ward’s triangle. The differences had statistically significant. There was no significant difference in FBG, 2hPBG, HbAlc, P, FSH, LH, PRL, blood calcium, serum phosphorus, urinary calcium/ creatinine ratio between the two groups. Partial correlation analysis showed that E2 and T were negatively correlated with BGP, BAP and urinarycalcium/creatinine ratio and were positively correlated with bone mineral densities of L2-4 lumbar, femoral neck, trochanters, Ward

  2. Astrocytosis measured by {sup 11}C-deprenyl PET correlates with decrease in gray matter density in the parahippocampus of prodromal Alzheimer's patients

    Energy Technology Data Exchange (ETDEWEB)

    Choo, IL Han [Karolinska Institutet, Department NVS, Center for Alzheimer Research, Translational Alzheimer Neurobiology, Stockholm (Sweden); Chosun University, Department of Neuropsychiatry, School of Medicine, Gwangju (Korea, Republic of); Carter, Stephen F. [Karolinska Institutet, Department NVS, Center for Alzheimer Research, Translational Alzheimer Neurobiology, Stockholm (Sweden); Manchester University, Wolfson Imaging Center, Manchester (United Kingdom); Schoell, Michael L. [Karolinska Institutet, Department NVS, Center for Alzheimer Research, Translational Alzheimer Neurobiology, Stockholm (Sweden); Gothenburg University, Med Tech West, Department of Neuroscience and Rehabilitation, Gothenburg (Sweden); Nordberg, Agneta [Karolinska Institutet, Department NVS, Center for Alzheimer Research, Translational Alzheimer Neurobiology, Stockholm (Sweden); Karolinska University Hospital Huddinge, Department of Geriatric Medicine, Stockholm (Sweden); Karolinska Institutet, Department NVS, Center for Alzheimer Research, Translational Alzheimer Neurobiology, Huddinge (Sweden)

    2014-11-15

    The Alzheimer's disease (AD) pathology is characterized by fibrillar amyloid deposits and neurofibrillary tangles, as well as the activation of astrocytosis, microglia activation, atrophy, dysfunctional synapse, and cognitive impairments. The aim of this study was to test the hypothesis that astrocytosis is correlated with reduced gray matter density in prodromal AD. Twenty patients with AD or mild cognitive impairment (MCI) underwent multi-tracer positron emission tomography (PET) studies with {sup 11}C-Pittsburgh compound B ({sup 11}C-PIB), {sup 18}F-Fluorodeoxyglucose ({sup 18}F-FDG), and {sup 11}C-deuterium-L-deprenyl ({sup 11}C-DED) PET imaging, as well as magnetic resonance imaging (MRI) scanning, cerebrospinal fluid (CSF) biomarker analysis, and neuropsychological assessments. The parahippocampus was selected as a region of interest, and each value was calculated for four different imaging modalities. Correlation analysis was applied between DED slope values and gray matter (GM) densities by MRI. To further explore possible relationships, correlation analyses were performed between the different variables, including the CSF biomarker. A significant negative correlation was obtained between DED slope values and GM density in the parahippocampus in PIB-positive (PIB + ve) MCI patients (p = 0.025) (prodromal AD). Furthermore, in exploratory analyses, a positive correlation was observed between PIB-PET retention and DED binding in AD patients (p = 0.014), and a negative correlation was observed between PIB retention and CSF Aβ42 levels in MCI patients (p = 0.021), while the GM density and CSF total tau levels were negatively correlated in both PIB + ve MCI (p = 0.002) and MCI patients (p = 0.001). No significant correlation was observed with FDG-PET and with any of the other PET, MRI, or CSF biomarkers. High astrocytosis levels in the parahippocampus of PIB + ve MCI (prodromal AD) patients suggest an early preclinical influence on cellular tissue loss. The

  3. Astrocytosis measured by 11C-deprenyl PET correlates with decrease in gray matter density in the parahippocampus of prodromal Alzheimer's patients

    International Nuclear Information System (INIS)

    Choo, IL Han; Carter, Stephen F.; Schoell, Michael L.; Nordberg, Agneta

    2014-01-01

    The Alzheimer's disease (AD) pathology is characterized by fibrillar amyloid deposits and neurofibrillary tangles, as well as the activation of astrocytosis, microglia activation, atrophy, dysfunctional synapse, and cognitive impairments. The aim of this study was to test the hypothesis that astrocytosis is correlated with reduced gray matter density in prodromal AD. Twenty patients with AD or mild cognitive impairment (MCI) underwent multi-tracer positron emission tomography (PET) studies with 11 C-Pittsburgh compound B ( 11 C-PIB), 18 F-Fluorodeoxyglucose ( 18 F-FDG), and 11 C-deuterium-L-deprenyl ( 11 C-DED) PET imaging, as well as magnetic resonance imaging (MRI) scanning, cerebrospinal fluid (CSF) biomarker analysis, and neuropsychological assessments. The parahippocampus was selected as a region of interest, and each value was calculated for four different imaging modalities. Correlation analysis was applied between DED slope values and gray matter (GM) densities by MRI. To further explore possible relationships, correlation analyses were performed between the different variables, including the CSF biomarker. A significant negative correlation was obtained between DED slope values and GM density in the parahippocampus in PIB-positive (PIB + ve) MCI patients (p = 0.025) (prodromal AD). Furthermore, in exploratory analyses, a positive correlation was observed between PIB-PET retention and DED binding in AD patients (p = 0.014), and a negative correlation was observed between PIB retention and CSF Aβ42 levels in MCI patients (p = 0.021), while the GM density and CSF total tau levels were negatively correlated in both PIB + ve MCI (p = 0.002) and MCI patients (p = 0.001). No significant correlation was observed with FDG-PET and with any of the other PET, MRI, or CSF biomarkers. High astrocytosis levels in the parahippocampus of PIB + ve MCI (prodromal AD) patients suggest an early preclinical influence on cellular tissue loss. The lack of correlation between

  4. Linear and curvilinear correlations of brain gray matter volume and density with age using voxel-based morphometry with the Akaike information criterion in 291 healthy children.

    Science.gov (United States)

    Taki, Yasuyuki; Hashizume, Hiroshi; Thyreau, Benjamin; Sassa, Yuko; Takeuchi, Hikaru; Wu, Kai; Kotozaki, Yuka; Nouchi, Rui; Asano, Michiko; Asano, Kohei; Fukuda, Hiroshi; Kawashima, Ryuta

    2013-08-01

    We examined linear and curvilinear correlations of gray matter volume and density in cortical and subcortical gray matter with age using magnetic resonance images (MRI) in a large number of healthy children. We applied voxel-based morphometry (VBM) and region-of-interest (ROI) analyses with the Akaike information criterion (AIC), which was used to determine the best-fit model by selecting which predictor terms should be included. We collected data on brain structural MRI in 291 healthy children aged 5-18 years. Structural MRI data were segmented and normalized using a custom template by applying the diffeomorphic anatomical registration using exponentiated lie algebra (DARTEL) procedure. Next, we analyzed the correlations of gray matter volume and density with age in VBM with AIC by estimating linear, quadratic, and cubic polynomial functions. Several regions such as the prefrontal cortex, the precentral gyrus, and cerebellum showed significant linear or curvilinear correlations between gray matter volume and age on an increasing trajectory, and between gray matter density and age on a decreasing trajectory in VBM and ROI analyses with AIC. Because the trajectory of gray matter volume and density with age suggests the progress of brain maturation, our results may contribute to clarifying brain maturation in healthy children from the viewpoint of brain structure. Copyright © 2012 Wiley Periodicals, Inc.

  5. Correlation for the estimation of the density of fatty acid esters fuels and its implications. A proposed Biodiesel Cetane Index.

    Science.gov (United States)

    Lapuerta, Magín; Rodríguez-Fernández, José; Armas, Octavio

    2010-09-01

    Biodiesel fuels (methyl or ethyl esters derived from vegetables oils and animal fats) are currently being used as a means to diminish the crude oil dependency and to limit the greenhouse gas emissions of the transportation sector. However, their physical properties are different from traditional fossil fuels, this making uncertain their effect on new, electronically controlled vehicles. Density is one of those properties, and its implications go even further. First, because governments are expected to boost the use of high-biodiesel content blends, but biodiesel fuels are denser than fossil ones. In consequence, their blending proportion is indirectly restricted in order not to exceed the maximum density limit established in fuel quality standards. Second, because an accurate knowledge of biodiesel density permits the estimation of other properties such as the Cetane Number, whose direct measurement is complex and presents low repeatability and low reproducibility. In this study we compile densities of methyl and ethyl esters published in literature, and proposed equations to convert them to 15 degrees C and to predict the biodiesel density based on its chain length and unsaturation degree. Both expressions were validated for a wide range of commercial biodiesel fuels. Using the latter, we define a term called Biodiesel Cetane Index, which predicts with high accuracy the Biodiesel Cetane Number. Finally, simple calculations prove that the introduction of high-biodiesel content blends in the fuel market would force the refineries to reduce the density of their fossil fuels. Copyright 2010 Elsevier Ireland Ltd. All rights reserved.

  6. Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: effects of symmetry and size.

    Science.gov (United States)

    Pelzer, Kenley; Greenman, Loren; Gidofalvi, Gergely; Mazziotti, David A

    2011-06-09

    Polyaromatic hydrocarbons (PAHs) are a class of organic molecules with importance in several branches of science, including medicine, combustion chemistry, and materials science. The delocalized π-orbital systems in PAHs require highly accurate electronic structure methods to capture strong electron correlation. Treating correlation in PAHs has been challenging because (i) traditional wave function methods for strong correlation have not been applicable since they scale exponentially in the number of strongly correlated orbitals, and (ii) alternative methods such as the density-matrix renormalization group and variational two-electron reduced density matrix (2-RDM) methods have not been applied beyond linear acene chains. In this paper we extend the earlier results from active-space variational 2-RDM theory [Gidofalvi, G.; Mazziotti, D. A. J. Chem. Phys. 2008, 129, 134108] to the more general two-dimensional arrangement of rings--acene sheets--to study the relationship between geometry and electron correlation in PAHs. The acene-sheet calculations, if performed with conventional wave function methods, would require wave function expansions with as many as 1.5 × 10(17) configuration state functions. To measure electron correlation, we employ several RDM-based metrics: (i) natural-orbital occupation numbers, (ii) the 1-RDM von Neumann entropy, (iii) the correlation energy per carbon atom, and (iv) the squared Frobenius norm of the cumulant 2-RDM. The results confirm a trend of increasing polyradical character with increasing molecular size previously observed in linear PAHs and reveal a corresponding trend in two-dimensional (arch-shaped) PAHs. Furthermore, in PAHs of similar size they show significant variations in correlation with geometry. PAHs with the strictly linear geometry (chains) exhibit more electron correlation than PAHs with nonlinear geometries (sheets).

  7. Exchange correlation effects on plasmons and on charge-density wave instability in narrow-band quasi-one-dimensional metals

    International Nuclear Information System (INIS)

    Nobile, A.; Tosatti, E.

    1979-05-01

    The coexistence of tight-binding and exchange-correlation effects inside each chain of a model quasi-one-dimensional metal, on both plasmon and charge density wave properties have been studied. The results, while in qualitative agreement with other treatments of the problem at long wavelengths, indicate a strong tendency for plasmons to turn into excitons at larger momenta, and to exhibit an ''excitonic'' charge-density wave instability at k approximately 2ksub(F). The nature of the plasmon branches and of the excitonic charge distortion is examined. Relevance to existing quasi-one-dimensional materials is also discussed. (author)

  8. Assessment of the metabolic flow phenotype of primary colorectal cancer: correlations with microvessel density are influenced by the histological scoring method

    International Nuclear Information System (INIS)

    Goh, Vicky; Rodriguez-Justo, Manuel; Engledow, Alec; Peck, Jacqui; Shastry, Manu; Endozo, Raymondo; Meagher, Marie; Groves, Ashley M.; Taylor, Stuart A.; Halligan, Steve

    2012-01-01

    To investigate how the histological scoring of microvessel density affects correlations between integrated 18 F-FDG-PET/perfusion CT parameters and CD105 microvessel density. A total of 53 patients were enrolled from 2007 to 2010. Integrated 18 F-FDG-PET/perfusion CT was successful in 45 patients, 35 of whom underwent surgery without intervening treatment. Tumour SUV max , SUV mean and regional blood flow (BF) were derived. Immunohistochemical staining for CD105 expression and analysis were performed for two hot spots, four hot spots and the Chalkley method. Correlations between metabolic flow parameters and CD105 expression were assessed using Spearman's rank correlation. Mean (SD) for tumour size was 38.5 (20.5) mm, for SUV max , SUV mean and BF it was 19.1 (4.5), 11.6 (2.5) and 85.4 (40.3) mL/min/100 g tissue, and for CD105 microvessel density it was 71.4 (23.6), 66.8 (22.9) and 6.18 (2.07) for two hot spots, four hot spots and the Chalkley method, respectively. Positive correlation between BF and CD105 expression was modest but higher for Chalkley than for four hot spots analysis (r = 0.38, P = 0.03; r = 0.33, P = 0.05, respectively). There were no significant correlations between metabolic parameters (SUV max or SUV mean ) and CD105 expression (r = 0.08-0.22, P = 0.21-0.63). The histological analysis method affects correlations between tumour CD105 expression and BF but not SUV max or SUV mean . (orig.)

  9. Neurochemical Correlates of Accumbal Dopamine D2 and Amygdaloid 5-HT1B Receptor Densities on Observational Learning of Aggression

    Science.gov (United States)

    Suzuki, Hideo; Lucas, Louis R.

    2015-01-01

    Social learning theory postulates that individuals learn to engage in aggressive behavior through observing an aggressive social model. Prior studies have shown that repeatedly observing aggression, also called “chronic passive exposure to aggression,” changes accumbal dopamine D2 receptor (D2R) and amygdaloid 5-HT1B receptor (5-HT1BR) densities in observers. But, the association between these outcomes remains unknown. Thus, our study used a rat paradigm to comprehensively examine the linkage between aggression, D2R density in the nucleus accumbens core (AcbC) and shell (AcbSh), and 5-HT1BR density in the medial (MeA), basomedial (BMA), and basolateral (BLA) amygdala following chronic passive exposure to aggression. Male Sprague-Dawley rats (N = 72) were passively exposed to either aggression or non-aggression acutely (1 day) or chronically (23 days). When observer rats were exposed to aggression chronically, they showed increased aggressive behavior and reduced D2R density in the bilateral AcbSh. On the other hand, exposure to aggression, regardless of exposure length, increased 5-HT1BR density in the bilateral BLA. Finally, low D2R in the AcbSh significantly interacted with high 5-HT1BR density in the BLA in predicting high levels of aggression in observer rats. Our results advance our understanding of the neurobiological mechanisms for observational learning of aggression, highlighting that dopamine-serotonin interaction, or AcbSh-BLA interaction, may contribute to a risk factor for aggression in observers who chronically witness aggressive interactions. PMID:25650085

  10. Particle-particle and hole-hole RPA correlations at finite temperature and the temperature dependence of the level density parameter

    International Nuclear Information System (INIS)

    Vinh Mau, N.

    1989-01-01

    The pp-hh RPA equations obtained by summing the infinite series of ladder, upwards- and backwards-going diagrams in the temperature two-particle Green functions are derived at finite temperature. The contribution to the thermodynamic grand potential due to pp-hh RPA correlations is calculated simultaneously to that of ph RPA correlations. A schematic model is constructed which shows that, as for ph RPA states, the energies of pp and hh RPA states have no temperature dependence at not too high temperature. Within the same model, the temperature dependence of the level density parameter is discussed. (orig.)

  11. Correlations Between the Density of Tryptase Positive Mast Cells (DMCT and that of New Blood Vessels (CD105+ in Patients with Gastric Cancer

    Directory of Open Access Journals (Sweden)

    Micu Gianina Viorica

    2016-06-01

    Full Text Available Mast cells proteases, tryptase and chymase are directly involved in the growth and progression of solid tumors due to their important role in tumor angiogenesis. We examined the density of tryptase positive mast cells and the mean density of new blood vessels in gastric malignant tumors of patients with and without Helicobacter pylori infection, using immunohistochemical staining for tryptase (for mast cells and CD 105 (for new vessels. Tryptase and CD 105 expression was detected in gastrectomy specimens. In this study, mast cell density correlates with angiogenesis and the growth and progression of gastric cancer. It also shows that the participation of Helicobacter pylori infection in the growth and progress of gastric neoplasia is due to an increase of peritumoral angiogenesis, with subsequent local and distant tumor spread and perivascular growth, but without perineural and nodal involvement.

  12. Reporting Recommended Patch Density from Vehicle Panel Vibration Convergence Studies using both DAF and TBL Fits of the Spatial Correlation Function

    Science.gov (United States)

    Smith, Andrew M.; Davis, Robert Ben; LaVerde, Bruce T.; Jones, Douglas C.; Band, Jonathon L.

    2012-01-01

    Using the patch method to represent the continuous spatial correlation function of a phased pressure field over a structural surface is an approximation. The approximation approaches the continuous function as patches become smaller. Plotting comparisons of the approximation vs the continuous function may provide insight revealing: (1) For what patch size/density should the approximation be very good? (2) What the approximation looks like when it begins to break down? (3) What the approximation looks like when the patch size is grossly too large. Following these observations with a convergence study using one FEM may allow us to see the importance of patch density. We may develop insights that help us to predict sufficient patch density to provide adequate convergence for the intended purpose frequency range of interest

  13. Gray Matter Density Negatively Correlates with Duration of Heroin Use in Young Lifetime Heroin-Dependent Individuals

    Science.gov (United States)

    Yuan, Yi; Zhu, Zude; Shi, Jinfu; Zou, Zhiling; Yuan, Fei; Liu, Yijun; Lee, Tatia M. C.; Weng, Xuchu

    2009-01-01

    Numerous studies have documented cognitive impairments and hypoactivity in the prefrontal and anterior cingulate cortices in drug users. However, the relationships between opiate dependence and brain structure changes in heroin users are largely unknown. In the present study, we measured the density of gray matter (DGM) with voxel-based…

  14. Prostate-specific antigen density: correlation with histological diagnosis of prostate cancer, benign prostatic hyperplasia and prostatitis

    NARCIS (Netherlands)

    van Iersel, M. P.; Witjes, W. P.; de la Rosette, J. J.; Oosterhof, G. O.

    1995-01-01

    To assess the additional value of prostate-specific antigen density in the diagnosis of prostate cancer in patients who undergo prostate biopsies. The study comprised 376 patients with symptoms of prostatism who were undergoing prostate biopsy. Digital rectal examination (DRE) and transrectal

  15. Quantitative CT assessment of proximal femoral bone density. An experimental study concerning its correlation to breaking load for femoral neck fractures

    International Nuclear Information System (INIS)

    Buitrago-Tellez, C.H.; Schulze, C.; Gufler, H.; Langer, M.; Bonnaire, F.; Hoenninger, A.; Kuner, E.

    1997-01-01

    Purpose: In an experimental study, the correlation between the trabecular bone density of the different regions of the proximal femur and the fracture load in the setting of femoral neck fractures was examined. Methods: The bone mineral density 41 random proximal human femora was estimated by single-energy quanitative CT (SE-QCT). The trabecular bone density was measured at the greatest possible extracortical volume at midcapital, midneck and intertrochanteric level and in the 1 cm 3 volumes of the centres of these regions in a standardised 10 mm thick slice in the middle of the femoral neck axis (in mg/ml Ca-hydroxyl apatite). The proximal femora were then isolated and mounted on a compression/bending device under two-legged stand conditions and loaded up to the point when a femoral neck fracture occurred. Results: Statistical analysis revealed a linear correlation between the trabecular bone density and the fracture load for the greater regions, with the highest value in the maximal area of the head (coefficient factor r=0.76). Conclusion: According to our data, the measurement of the trabecular bone by SE-QCT at the femoral head is a more confident adjunct than the neck or trochanteric area to predict a femoral neck fracture. (orig.) [de

  16. Multispin correlations and pseudo-thermalization of the transient density matrix in solid-state NMR: free induction decay and magic echo

    Science.gov (United States)

    Morgan, Steven W.; Oganesyan, Vadim; Boutis, Gregory S.

    2013-01-01

    Quantum unitary evolution typically leads to thermalization of generic interacting many-body systems. There are very few known general methods for reversing this process, and we focus on the magic echo, a radio-frequency pulse sequence known to approximately “rewind” the time evolution of dipolar coupled homonuclear spin systems in a large magnetic field. By combining analytic, numerical, and experimental results we systematically investigate factors leading to the degradation of magic echoes, as observed in reduced revival of mean transverse magnetization. Going beyond the conventional analysis based on mean magnetization we use a phase encoding technique to measure the growth of spin correlations in the density matrix at different points in time following magic echoes of varied durations and compare the results to those obtained during a free induction decay (FID). While considerable differences are documented at short times, the long-time behavior of the density matrix appears to be remarkably universal among the types of initial states considered – simple low order multispin correlations are observed to decay exponentially at the same rate, seeding the onset of increasingly complex high order correlations. This manifestly athermal process is constrained by conservation of the second moment of the spectrum of the density matrix and proceeds indefinitely, assuming unitary dynamics. PMID:23710125

  17. Analysis of electron-correlation effects in strongly correlated systems (N2 and N2+ ) by applying the density-matrix renormalization-group method and quantum information theory

    Science.gov (United States)

    Stemmle, Christian; Paulus, Beate; Legeza, Örs

    2018-02-01

    The dissociation of N2 and N2 + has been studied by using the ab initio density-matrix renormalization-group (DMRG) method. Accurate potential energy surfaces (PESs) have been obtained for the electronic ground states of N2 (X1 Σg+ ) and N2+ (X2 Σg+ ) as well as for the N2+ excited state B2 Σu+ . Inherent to the DMRG approach, the eigenvalues of the reduced density matrix (ρ ) and their correlation functions are at hand. Thus we can apply quantum information theory directly and investigate how the wave function changes along the PES and depict differences between the different states. Moreover, by characterizing quantum entanglement between different pairs of orbitals and analyzing the reduced density matrix, we achieved a better understanding of the multireference character featured by these systems.

  18. Background ¹⁸F-FDG uptake in positron emission mammography (PEM): correlation with mammographic density and background parenchymal enhancement in breast MRI.

    Science.gov (United States)

    Koo, Hye Ryoung; Moon, Woo Kyung; Chun, In Kook; Eo, Jae Seon; Jeyanth, Joseph Xavier; Chang, Jung Min; Cho, Nariya; Kang, Keon Wook

    2013-10-01

    We aimed to determine whether background (18)F-FDG uptake in positron emission mammography (PEM) was related to mammographic density or background parenchymal enhancement in breast MRI. We studied a total of 52 patients (mean age, 50.9 years, 26 premenopausal, 26 postmenopausal) with newly diagnosed breast cancer who underwent (18)F-FDG PEM (positron emission mammography), conventional mammography and breast MRI. The background mean (18)F-FDG uptake value on PEM was obtained by drawing a user-defined region of interest (ROI) in a normal area of the contralateral breast. We reviewed the mammography retrospectively for overall breast density of contralateral breast according to the four-point scale (grade 1-4) of the Breast Imaging Reporting and Data System (BI-RADS) classification. The background parenchymal enhancement of breast MRI was classified as minimal, mild, moderate, or marked. All imaging findings were interpreted by two readers in consensus without knowledge of image findings of other modalities. Multiple linear regression analysis revealed a significant correlation between background (18)F-FDG uptake on PEM and mammographic density after adjustment for age and menopausal status (PPEM and background parenchymal enhancement on MRI. Background (18)F-FDG uptake on PEM significantly increases as mammographic density increases. Background parenchymal enhancement in breast MRI was not an independent predictor of the background (18)F-FDG uptake on PEM unlike mammographic density. Copyright © 2013 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.

  19. Microstructural and crystallographic imperfections of MgB2 superconducting wire and their correlation with the critical current density

    Science.gov (United States)

    Shahabuddin, Mohammed; Alzayed, Nasser S.; Oh, Sangjun; Choi, Seyong; Maeda, Minoru; Hata, Satoshi; Shimada, Yusuke; Hossain, Md Shahriar Al; Kim, Jung Ho

    2014-01-01

    A comprehensive study of the effects of structural imperfections in MgB2 superconducting wire has been conducted. As the sintering temperature becomes lower, the structural imperfections of the MgB2 material are increased, as reflected by detailed X-ray refinement and the normal state resistivity. The crystalline imperfections, caused by lattice disorder, directly affect the impurity scattering between the π and σ bands of MgB2, resulting in a larger upper critical field. In addition, low sintering temperature keeps the grain size small, which leads to a strong enhancement of pinning, and thereby, enhanced critical current density. Owing to both the impurity scattering and the grain boundary pinning, the critical current density, irreversibility field, and upper critical field are enhanced. Residual voids or porosities obviously remain in the MgB2, however, even at low sintering temperature, and thus block current transport paths.

  20. Correlation of fluid properties and geochemical parameters with heavy oil viscosity and density on trans-regional scale

    Energy Technology Data Exchange (ETDEWEB)

    Lehne, E.; Rojas, K.; McCarthy, K.; Taylor, S.D. [Schlumberger (Canada)

    2011-07-01

    Heavy oils around the world are characterized by high specific gravity and high contents of heavy components but their viscosity differs from one reservoir to another. This research aimed at finding correlations of geochemical characteristics with oil viscosity for heavy oil from different basins. This study was conducted on 15 heavy oil samples from northern and southern America and from Asia; the samples were characterized using gas chromatography, capillarity viscometer, data from stable carbon isotopes, SARA analysis, GC-FID and freezing point depression. Results showed that the degradation-viscosity correlation observed on a regional scale cannot be applied to the worldwide scale, and determined that, at that scale, oil viscosity depends on the original oil maturity and organofacies characteristics. In addition, biomarkers were found to help limit potential oil viscosity although they did not show a direct correlation. This study showed that original oil maturity and organofacies characteristics have to be taken into account in predictive models of oil viscosity.

  1. Correlator bank detection of gravitational wave chirps--False-alarm probability, template density, and thresholds: Behind and beyond the minimal-match issue

    International Nuclear Information System (INIS)

    Croce, R.P.; Demma, Th.; Pierro, V.; Pinto, I.M.; Longo, M.; Marano, S.; Matta, V.

    2004-01-01

    The general problem of computing the false-alarm probability vs the detection-threshold relationship for a bank of correlators is addressed, in the context of maximum-likelihood detection of gravitational waves in additive stationary Gaussian noise. Specific reference is made to chirps from coalescing binary systems. Accurate (lower-bound) approximants for the cumulative distribution of the whole-bank supremum are deduced from a class of Bonferroni-type inequalities. The asymptotic properties of the cumulative distribution are obtained, in the limit where the number of correlators goes to infinity. The validity of numerical simulations made on small-size banks is extended to banks of any size, via a Gaussian-correlation inequality. The result is used to readdress the problem of relating the template density to the fraction of potentially observable sources which could be dismissed as an effect of template space discreteness

  2. The use of CT density changes at internal tissue interfaces to correlate internal organ motion with an external surrogate

    Energy Technology Data Exchange (ETDEWEB)

    Gaede, Stewart; Yu, Edward; Van Dyk, Jake; Battista, Jerry [Radiation Oncology Program, London Regional Cancer Program, London, Ontario (Canada); Carnes, Gregory; Lee, Ting-Yim [Department of Medical Biophysics, University of Western Ontario, London, Ontario (Canada)

    2009-01-21

    The purpose of this paper is to describe a non-invasive method to monitor the motion of internal organs affected by respiration without using external markers or spirometry, to test the correlation with external markers, and to calculate any time shift between the datasets. Ten lung cancer patients were CT scanned with a GE LightSpeed Plus 4-Slice CT scanner operating in a cine mode. We retrospectively reconstructed the raw CT data to obtain consecutive 0.5 s reconstructions at 0.1 s intervals to increase image sampling. We defined regions of interest containing tissue interfaces, including tumour/lung interfaces that move due to breathing on multiple axial slices and measured the mean CT number versus respiratory phase. Tumour motion was directly correlated with external marker motion, acquired simultaneously, using the sample coefficient of determination, r{sup 2}. Only three of the ten patients showed correlation higher than r{sup 2} = 0.80 between tumour motion and external marker position. However, after taking into account time shifts (ranging between 0 s and 0.4 s) between the two data sets, all ten patients showed correlation better than r{sup 2} = 0.8. This non-invasive method for monitoring the motion of internal organs is an effective tool that can assess the use of external markers for 4D-CT imaging and respiratory-gated radiotherapy on a patient-specific basis.

  3. Correlation between bone mineral density of jaws and skeletal sites in an Iranian population using dual X-ray energy absorptiometry

    Directory of Open Access Journals (Sweden)

    Nasrin Esfahanizadeh

    2013-01-01

    Full Text Available Background: The aim of the present study was to evaluate the relationship between the bone density of various regions of jaws and skeletal bones. Materials and Methods: A total of 110 patients with a mean age of 55.01 ± 10.77 years were selected for the purpose of the present descriptive study. Dual X-ray Energy Absorptiometry (DXA was carried out to determine bone mineral density (BMD of the femur and lumbar vertebrae. Then all the subjects underwent DXA of the jaw bones and BMD values were determined at four jaw regions. Data were analyzed by SPSS 16 statistical software, and the correlation between the various BMD values was determined by Pearson′s correlation coefficient. Results: The results showed that 42.7% of females had normal BMD values in the femur, and in vertebrae, 20% were osteopenic and 37.3% suffered from osteoporosis, with statistically significant differences in the BMD values of the jaws between the three above-mentioned groups (P < 0.001. There was an increasing tendency toward osteopenia and osteoporosis with age. There was a positive correlation between BMD values of the femur and lumbar vertebrae and those of all the jaw regions under study (P < 0.005. There was a negative correlation (P < 0.01 between age and the BMD values of the femur, lumbar vertebrae and anterior maxilla. Conclusion: The bone density of the maxilla and mandible and presence of osteoporosis or osteopenia in these bones might reflect the same problem in skeletal bones.

  4. Correlation between bone mineral density of jaws and skeletal sites in an Iranian population using dual X-ray energy absorptiometry.

    Science.gov (United States)

    Esfahanizadeh, Nasrin; Davaie, Sotoudeh; Rokn, A R; Daneshparvar, Hamid Reza; Bayat, Noushin; Khondi, Nasrin; Ajvadi, Sara; Ghandi, Mostafa

    2013-07-01

    The aim of the present study was to evaluate the relationship between the bone density of various regions of jaws and skeletal bones. A total of 110 patients with a mean age of 55.01 ± 10.77 years were selected for the purpose of the present descriptive study. Dual X-ray Energy Absorptiometry (DXA) was carried out to determine bone mineral density (BMD) of the femur and lumbar vertebrae. Then all the subjects underwent DXA of the jaw bones and BMD values were determined at four jaw regions. Data were analyzed by SPSS 16 statistical software, and the correlation between the various BMD values was determined by Pearson's correlation coefficient. The results showed that 42.7% of females had normal BMD values in the femur, and in vertebrae, 20% were osteopenic and 37.3% suffered from osteoporosis, with statistically significant differences in the BMD values of the jaws between the three above-mentioned groups (P density of the maxilla and mandible and presence of osteoporosis or osteopenia in these bones might reflect the same problem in skeletal bones.

  5. Correlation between expressions of hypoxia -inducible factor (HIF-1α, blood vessels density, cell proliferation, and apoptosis intensity in canine fibromas and fibrosarcomas

    Directory of Open Access Journals (Sweden)

    Madej Janusz A.

    2014-03-01

    Full Text Available The study aimed to demonstrate the expression of hypoxia-inducible factor (HIF-1α in soft tissue mesenchymal tumours (fibroma and fibrosarcoma in dogs. An attempt was made to correlate the obtained results with density of blood vessels (expression of von Willebrand Factor, vWF, expression of Ki-67 proliferation antigen, and with intensity of apoptosis in studied tumours. The study was performed on paraffin sections of 15 fibromas and 40 fibrosarcomas sampled from 55 female dogs aged 6 to 16 years. Immunohistochemical staining against HIF-1α, vWF, and Ki-67 was performed. Apoptosis was detected with the use of TUNEL reaction. A significantly higher HIF-1α expression was noted in fibrosarcomas in comparison to fibromas (P < 0.0001. HIF-1α expression in fibromas manifested strong positive correlation with tumour vascularity (r = 0.67, P = 0.007. Moreover, HIF-1α expression in fibrosarcomas manifested a moderate positive correlation with tumour malignancy grade (r = 0.44, P = 0.004, tumour vascularity (r = 0.52, P < 0.001, Ki-67 antigen expression (r = 0.42; P = 0.007, and TUNELpositive cells (r = 0.37, P = 0.017. Expression of HIF-1α was detected in 86.7% of fibroma type tumours and in 100% of fibrosarcomas. In all studied tumours expression of HIF-1α manifested positive correlation with the density of blood vessels, and in fibrosarcomas it correlated also with malignancy grade, intensity of Ki-67 expression, and with intensity of apoptosis in tumour cells.

  6. Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet?

    Science.gov (United States)

    Feller, David; Dixon, David A

    2018-03-08

    Two recent papers in this journal called into question the suitability of the correlation consistent basis sets for density functional theory (DFT) calculations, because the sets were designed for correlated methods such as configuration interaction, perturbation theory, and coupled cluster theory. These papers focused on the ability of the correlation consistent and other basis sets to reproduce total energies, atomization energies, and dipole moments obtained from "quasi-exact" multiwavelet results. Undesirably large errors were observed for the correlation consistent basis sets. One of the papers argued that basis sets specifically optimized for DFT methods were "essential" for obtaining high accuracy. In this work we re-examined the performance of the correlation consistent basis sets by resolving problems with the previous calculations and by making more appropriate basis set choices for the alkali and alkaline-earth metals and second-row elements. When this is done, the statistical errors with respect to the benchmark values and with respect to DFT optimized basis sets are greatly reduced, especially in light of the relatively large intrinsic error of the underlying DFT method. When judged with respect to high-quality Feller-Peterson-Dixon coupled cluster theory atomization energies, the PBE0 DFT method used in the previous studies exhibits a mean absolute deviation more than a factor of 50 larger than the quintuple zeta basis set truncation error.

  7. Gaussian-basis LDA and GGA calculations for alkali-metal equations of state

    International Nuclear Information System (INIS)

    Jaffe, J.E.; Lin, Z.; Hess, A.C.

    1998-01-01

    Recently there has been renewed interest in implementations of density-functional theory for solids using various types of localized basis sets, including atom-centered Gaussian-type functions. While such methods are clearly well adapted to most insulating and semiconducting systems, one might expect them to give a less-than-optimal description of metals relative to plane-wave-type methods. Nevertheless, several successful applications of local-basis methods to metals have recently been reported. Here, we report an application of our Gaussian linear combination of atomic orbitals (LCAO) code to some extremely free-electron-like metals, namely, the alkali metals Li, Na, and K. In agreement with other calculations (both local and plane wave) we find that the local-density approximation (LDA) lattice constants are relatively poor (∼-3% from experiment for the alkali metals versus ±1% for many other solids) and that the LDA bulk moduli are ∼30% too high. We find that the Perdew-Burke-Enzerhof (PBE) version of the generalized-gradient approximation (GGA) corrects most of this error, in agreement with earlier calculations using similar GGA functionals. The Becke-Lee-Yang-Parr GGA functional gives similar results for the alkali-metal equations of state but is found to overcorrect the errors of the LDA for the cohesive energies, for which the PBE functional is in better agreement with experiment. Our results indicate that the Gaussian-LCAO method should be able to give accurate results for nearly any crystalline solid, since it succeeds even where it would be expected to have the most difficulty. copyright 1998 The American Physical Society

  8. In-situ strain localization analysis in low density transformation-twinning induced plasticity steel using digital image correlation

    Science.gov (United States)

    Eskandari, M.; Yadegari-Dehnavi, M. R.; Zarei-Hanzaki, A.; Mohtadi-Bonab, M. A.; Basu, R.; Szpunar, J. A.

    2015-04-01

    The effect of deformation temperature on the strain localization has been evaluated by an adapted digital image correlation (DIC) technique during tensile deformation. The progress of strain localization was traced by the corresponding strain maps. The electron backscatter diffraction analysis and tint etching technique were utilized to determine the impact of martensitic transformation and deformation twinning on the strain localization in both elastic and plastic regimes. In elastic regime the narrow strain bands which are aligned perpendicular to the tension direction were observed in temperature range of 25 to 180 °C due to the stress-assisted epsilon martensite. The strain bands were disappeared by increasing the temperature to 300 °C and reappeared at 400 °C due to the stress-assisted deformation twinning. In plastic regime strain localization continued at 25 °C and 180 °C due to the strain-induced alfa-martensite and deformation twinning, respectively. The intensity of plastic strain localization was increased by increasing the strain due to the enhancement of martensite and twin volume fraction. The plastic strain showed more homogeneity at 300 °C due to the lack of both strain-induced martensite and deformation twinning. Effect of deformation mechanism by changing temperature on strain localization is investigated by digital image correlation. EBSD technique is served to validate deformation mechanism as well as microstructural evolution. Strain induced martensite as well as deformation twinning is activated in the present steel affecting strain localization.

  9. Majorana zero modes and long range edge correlation in interacting Kitaev chains: analytic solutions and density-matrix-renormalization-group study.

    Science.gov (United States)

    Miao, Jian-Jian; Jin, Hui-Ke; Zhang, Fu-Chun; Zhou, Yi

    2018-01-11

    We study Kitaev model in one-dimension with open boundary condition by using exact analytic methods for non-interacting system at zero chemical potential as well as in the symmetric case of Δ = t, and by using density-matrix-renormalization-group method for interacting system with nearest neighbor repulsion interaction. We suggest and examine an edge correlation function of Majorana fermions to characterize the long range order in the topological superconducting states and study the phase diagram of the interating Kitaev chain.

  10. Mast Cells Density Positive to Tryptase Correlate with Microvascular Density in both Primary Gastric Cancer Tissue and Loco-Regional Lymph Node Metastases from Patients That Have Undergone Radical Surgery

    Directory of Open Access Journals (Sweden)

    Michele Ammendola

    2016-11-01

    Full Text Available Mast Cells (MCs play a role in immune responses and more recently MCs have been involved in tumoral angiogenesis. In particular MCs can release tryptase, a potent in vivo and in vitro pro-angiogenic factor via proteinase-activated receptor-2 (PAR-2 activation and mitogen-activated protein kinase (MAPK phosphorylation. MCs can release tryptase following c-Kit receptor activation. Nevertheless, no data are available concerning the relationship among MCs Density Positive to Tryptase (MCDPT and Microvascular Density (MVD in both primary gastric cancer tissue and loco-regional lymph node metastases. A series of 75 GC patients with stage T2–3N2–3M0 (by AJCC for Gastric Cancer Seventh Edition undergone to radical surgery were selected for the study. MCDPT and MVD were evaluated by immunohistochemistry and by image analysis system and results were correlated each to other in primary tumor tissue and in metastatic lymph nodes harvested. Furthermore, tissue parameters were correlated with important clinico-pathological features. A significant correlation between MCDPT and MVD was found in primary gastric cancer tissue and lymph node metastases. Pearson t-test analysis (r ranged from 0.74 to 0.79; p-value ranged from 0.001 to 0.003. These preliminary data suggest that MCDPT play a role in angiogenesis in both primary tumor and in lymph node metastases from GC. We suggest that MCs and tryptase could be further evaluated as novel targets for anti-angiogenic therapies.

  11. Background {sup 18}F-FDG uptake in positron emission mammography (PEM): Correlation with mammographic density and background parenchymal enhancement in breast MRI

    Energy Technology Data Exchange (ETDEWEB)

    Koo, Hye Ryoung, E-mail: huilings@hanmail.net [Department of Radiology, Seoul National University College of Medicine, 28 Yongon-dong, Chongno-gu, Seoul 110-744 (Korea, Republic of); Moon, Woo Kyung, E-mail: moonwk@snu.ac.kr [Department of Radiology, Seoul National University College of Medicine, 28 Yongon-dong, Chongno-gu, Seoul 110-744 (Korea, Republic of); Chun, In Kook, E-mail: inkook.chun@gmail.com [Department of Nuclear Medicine, Seoul National University College of Medicine, 28 Yongon-dong, Chongno-gu, Seoul 110-744 (Korea, Republic of); Eo, Jae Seon, E-mail: jaeseon76@gmail.com [Department of Nuclear Medicine, Korea University Guro Hospital, 148 Gurodongro, Guro-gu, Seoul 152-703 (Korea, Republic of); Jeyanth, Joseph Xavier, E-mail: jeyanth7@snu.ac.kr [Department of Radiology, Seoul National University College of Medicine, 28 Yongon-dong, Chongno-gu, Seoul 110-744 (Korea, Republic of); Chang, Jung Min, E-mail: imchangjm@gmail.com [Department of Radiology, Seoul National University College of Medicine, 28 Yongon-dong, Chongno-gu, Seoul 110-744 (Korea, Republic of); Cho, Nariya, E-mail: river7774@gmail.com [Department of Radiology, Seoul National University College of Medicine, 28 Yongon-dong, Chongno-gu, Seoul 110-744 (Korea, Republic of); Kang, Keon Wook, E-mail: kangkw@snu.ac.kr [Department of Nuclear Medicine, Seoul National University College of Medicine, 28 Yongon-dong, Chongno-gu, Seoul 110-744 (Korea, Republic of)

    2013-10-01

    We aimed to determine whether background {sup 18}F-FDG uptake in positron emission mammography (PEM) was related to mammographic density or background parenchymal enhancement in breast MRI. Methods: We studied a total of 52 patients (mean age, 50.9 years, 26 premenopausal, 26 postmenopausal) with newly diagnosed breast cancer who underwent {sup 18}F-FDG PEM (positron emission mammography), conventional mammography and breast MRI. The background mean {sup 18}F-FDG uptake value on PEM was obtained by drawing a user-defined region of interest (ROI) in a normal area of the contralateral breast. We reviewed the mammography retrospectively for overall breast density of contralateral breast according to the four-point scale (grade 1–4) of the Breast Imaging Reporting and Data System (BI-RADS) classification. The background parenchymal enhancement of breast MRI was classified as minimal, mild, moderate, or marked. All imaging findings were interpreted by two readers in consensus without knowledge of image findings of other modalities. Results: Multiple linear regression analysis revealed a significant correlation between background {sup 18}F-FDG uptake on PEM and mammographic density after adjustment for age and menopausal status (P < 0.01), but not between background {sup 18}F-FDG uptake on PEM and background parenchymal enhancement on MRI. Conclusion: Background {sup 18}F-FDG uptake on PEM significantly increases as mammographic density increases. Background parenchymal enhancement in breast MRI was not an independent predictor of the background {sup 18}F-FDG uptake on PEM unlike mammographic density.

  12. Development of gradient-corrected exchange-correlation functionals in the density functional theory; Developpement de fonctionnelles corrigees du gradient en theorie de la fonctionnelle de la densite

    Energy Technology Data Exchange (ETDEWEB)

    Lembarki, A.

    1994-12-01

    In this work, we have developed some gradient-corrected exchange-correlation functionals. This study is in keeping with the density functional theory (DFT) formalism. In the first part of this memory, a description of Hartree-Fock (HF), post-HF and density functional theories is given. The second part is devoted the study the different approximations of DFT exchange-correlation functionals which have been proposed in the last years. In particular, we have underlined the approximations used for the construction of these functionals. The third part of this memory consists in the development of new gradient-corrected functionals. In this study, we have established a new relation between exchange energy, correlation energy and kinetic energy. We have deduced two new possible forms of exchange or correlation functionals, respectively. In the fourth part, we have studied the exchange potential, for which the actual formulation does not satisfy some theoretical conditions, such as the asymptotic behavior -1/r. Our contribution lies in the development of an exchange potential with a correct asymptotic -1/r behavior for large values of r. In this chapter, we have proposed a model which permits the obtention of the exchange energy from the exchange potential, using the virial theorem. The fifth part of this memory is devoted the application of these different functionals to simple systems (H{sub 2}O, CO, N{sub 2}O, H{sub 3}{sup +} and H{sub 5}{sup +}) in order to characterize the performance of DFT calculations in regards to those obtained with post-HF methods. (author). 215 refs., 8 figs., 28 tabs.

  13. Serum carcinoembryonic antigen-related cell adhesion molecule 1 level in postmenopausal women: correlation with β-catenin and bone mineral density.

    Science.gov (United States)

    Ma, C; Shuai, B; Shen, L; Yang, Y P; Xu, X J; Li, C G

    2016-04-01

    Many epidemiological studies have shown that in some tumors carcinoembryonic antigen-related cell adhesion molecule 1 (CEACAM1) and β-catenin appear to be related. However, it remains to be established whether CEACAM1 is related to β-catenin in osteoporosis. Here, we reveal that CEACAM1 might influence the canonical Wnt/β-catenin pathway to modulate bone metabolism in postmenopausal osteoporosis. The aim of this study is to assess the serum level of CEACAM1 in postmenopausal women and its correlation with β-catenin and bone mineral density (BMD). The BMD was measured at the lumbar spine (L1-L4) or the femoral neck using dual-energy X-ray absorptiometry (DXA). Serum CEACAM1, β-catenin, receptor activator of nuclear factor kappa-B (RANKL), osteoprotegerin (OPG), β-isomerized C-terminal crosslinking of type I collagen (β-CTX), intact N-terminal propeptide of type I collagen (PINP), estradiol, and insulin were measured in 350 postmenopausal women. Patients were divided according to lumbar spine or femur neck T-scores into osteoporosis (group I), osteopenia (group II), and normal bone mineral density, the latter serving as control. Serum CEACAM1 levels were significantly lower in group I and II compared to those in control subjects (P < 0.001). Serum CEACAM1 levels correlated positively with β-catenin and BMD, but correlated negatively to the ratio between RANKL and OPG. This study provides evidence that decreased serum CEACAM1 levels are related to low BMD in postmenopausal women, and that serum CEACAM1 levels correlated positively to β-catenin. It suggests that CEACAM1 might influence the canonical Wnt/β-catenin pathway to modulate bone metabolism.

  14. Improving the correlation of structural FEA models by the application of automated high density robotized laser Doppler vibrometry

    Science.gov (United States)

    Chowanietz, Maximilian; Bhangaonkar, Avinash; Semken, Michael; Cockrill, Martin

    2016-06-01

    Sound has had an intricate relation with the wellbeing of humans since time immemorial. It has the ability to enhance the quality of life immensely when present as music; at the same time, it can degrade its quality when manifested as noise. Hence, understanding its sources and the processes by which it is produced gains acute significance. Although various theories exist with respect to evolution of bells, it is indisputable that they carry millennia of cultural significance, and at least a few centuries of perfection with respect to design, casting and tuning. Despite the science behind its design, the nuances pertaining to founding and tuning have largely been empirical, and conveyed from one generation to the next. Post-production assessment for bells remains largely person-centric and traditional. However, progressive bell manufacturers have started adopting methods such as finite element analysis (FEA) for informing and optimising their future model designs. To establish confidence in the FEA process it is necessary to correlate the virtual model against a physical example. This is achieved by performing an experimental modal analysis (EMA) and comparing the results with those from FEA. Typically to collect the data for an EMA, the vibratory response of the structure is measured with the application of accelerometers. This technique has limitations; principally these are the observer effect and limited geometric resolution. In this paper, 3-dimensional laser Doppler vibrometry (LDV) has been used to measure the vibratory response with no observer effect due to the non-contact nature of the technique; resulting in higher accuracy measurements as the input to the correlation process. The laser heads were mounted on an industrial robot that enables large objects to be measured and extensive data sets to be captured quickly through an automated process. This approach gives previously unobtainable geometric resolution resulting in a higher confidence EMA. This is

  15. The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

    International Nuclear Information System (INIS)

    Stroppa, A; Kresse, G

    2008-01-01

    A study of the adsorption of CO on late 4d and 5d transition metal (111) surfaces (Ru, Rh, Pd, Ag, Os, Ir and Pt) considering atop and hollow site adsorption is presented. The applied functionals include the gradient-corrected Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) functionals, and the corresponding hybrid Hartree-Fock density functionals HSE and B3LYP. We find that PBE-based hybrid functionals (specifically HSE) yield, with the exception of Pt, the correct site order on all considered metals, but they also considerably overestimate the adsorption energies compared to experiment. On the other hand, the semi-local BLYP functional and the corresponding hybrid functional B3LYP yield very satisfactory adsorption energies and the correct adsorption site for all surfaces. We are thus faced with a Procrustean problem: the B3LYP and BLYP functionals seem to be the overall best choice for describing adsorption on metal surfaces, but they simultaneously fail to account well for the properties of the metal, vastly overestimating the equilibrium volume and underestimating the atomization energies. Setting out from these observations, general conclusions are drawn on the relative merits and drawbacks of various semi-local and hybrid functionals. The discussion includes a revised version of the PBE functional specifically optimized for bulk properties and surface energies (PBEsol), a revised version of the PBE functional specifically optimized to predict accurate adsorption energies (rPBE), as well as the aforementioned BLYP functional. We conclude that no semi-local functional is capable of describing all aspects properly, and including non-local exchange also only improves some but worsens other properties

  16. "Cuts in Action": A High-Density EEG Study Investigating the Neural Correlates of Different Editing Techniques in Film.

    Science.gov (United States)

    Heimann, Katrin S; Uithol, Sebo; Calbi, Marta; Umiltà, Maria A; Guerra, Michele; Gallese, Vittorio

    2017-08-01

    In spite of their striking differences with real-life perception, films are perceived and understood without effort. Cognitive film theory attributes this to the system of continuity editing, a system of editing guidelines outlining the effect of different cuts and edits on spectators. A major principle in this framework is the 180° rule, a rule recommendation that, to avoid spectators' attention to the editing, two edited shots of the same event or action should not be filmed from angles differing in a way that expectations of spatial continuity are strongly violated. In the present study, we used high-density EEG to explore the neural underpinnings of this rule. In particular, our analysis shows that cuts and edits in general elicit early ERP component indicating the registration of syntactic violations as known from language, music, and action processing. However, continuity edits and cuts-across the line differ from each other regarding later components likely to be indicating the differences in spatial remapping as well as in the degree of conscious awareness of one's own perception. Interestingly, a time-frequency analysis of the occipital alpha rhythm did not support the hypothesis that such differences in processing routes are mainly linked to visual attention. On the contrary, our study found specific modulations of the central mu rhythm ERD as an indicator of sensorimotor activity, suggesting that sensorimotor networks might play an important role. We think that these findings shed new light on current discussions about the role of attention and embodied perception in film perception and should be considered when explaining spectators' different experience of different kinds of cuts. Copyright © 2016 Cognitive Science Society, Inc.

  17. The density of macrophages in the invasive front is inversely correlated to liver metastasis in colon cancer

    Directory of Open Access Journals (Sweden)

    Ding Ya

    2010-02-01

    Full Text Available Abstract Background Although an abundance of evidence has indicated that tumor-associated macrophages (TAMs are associated with a favorable prognosis in patients with colon cancer, it is still unknown how TAMs exert a protective effect. This study examined whether TAMs are involved in hepatic metastasis of colon cancer. Materials and methods One hundred and sixty cases of pathologically-confirmed specimens were obtained from colon carcinoma patients with TNM stage IIIB and IV between January 1997 and July 2004 at the Cancer Center of Sun Yat-Sen University. The density of macrophages in the invasive front (CD68TFHotspot was scored with an immunohistochemical assay. The relationship between the CD68TFHotspot and the clinicopathologic parameters, the potential of hepatic metastasis, and the 5-year survival rate were analyzed. Results TAMs were associated with the incidence of hepatic metastasis and the 5-year survival rate in patients with colon cancers. Both univariate and multivariate analyses revealed that the CD68TFHotspot was independently prognostic of survival. A higher 5-year survival rate among patients with stage IIIB after radical resection occurred in patients with a higher macrophage infiltration in the invasive front (81.0% than in those with a lower macrophage infiltration (48.6%. Most importantly, the CD68TFHotspot was associated with both the potential of hepatic metastasis and the interval between colon resection and the occurrence of hepatic metastasis. Conclusion This study showed evidence that TAMs infiltrated in the invasive front are associated with improvement in both hepatic metastasis and overall survival in colon cancer, implying that TAMs have protective potential in colon cancers and might serve as a novel therapeutic target.

  18. Evaluation of the prevalence and correlated factors for decreased bone mass density among pre- and post-menopausal educated working women in Saudi Arabia.

    Science.gov (United States)

    Mahboub, Samira M; Al-Muammar, May N; Elareefy, Azza A

    2014-09-01

    Most of the previous studies on osteoporosis have focused on post-menopausal women, and more research is needed to evaluate its prevalence in pre-menopausal women. This study was carried out to evaluate the prevalence and correlated factors for decreased bone mass density among pre- and post-menopausal women. This was a cross-sectional study carried out in Applied Medical Sciences College under King Saud University. All pre- and post-menopausal women working there were invited to participate in the study. Measurement of bone mass density was done by quantitative ultrasound densitometry. One-fourth of the pre-menopausal females had osteopaenia. There was a significant correlation between having osteoporosis and increasing age, fertility period, parity, menopausal duration, gynaecological age, and presence of co-morbidity, especially hypertension and diabetes mellitus. Pre-menopausal females had high prevalence of osteopaenia (24.8%), and it is recommended to implement health education campaigns demonstrating the preventive measures of osteoporosis.

  19. Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel

    Energy Technology Data Exchange (ETDEWEB)

    Rebolini, Elisa, E-mail: elisa.rebolini@kjemi.uio.no; Toulouse, Julien, E-mail: julien.toulouse@upmc.fr [Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, CNRS, 4 place Jussieu, F-75005 Paris (France)

    2016-03-07

    We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of the He and Be atoms and small molecules (H{sub 2}, N{sub 2}, CO{sub 2}, H{sub 2}CO, and C{sub 2}H{sub 4}). The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.

  20. Wood anatomical correlates with theoretical conductivity and wood density across China: evolutionary evidence of the functional differentiation of axial and radial parenchyma.

    Science.gov (United States)

    Zheng, Jingming; Martínez-Cabrera, Hugo I

    2013-09-01

    In recent years considerable effort has focused on linking wood anatomy and key ecological traits. Studies analysing large databases have described how these ecological traits vary as a function of wood anatomical traits related to conduction and support, but have not considered how these functions interact with cells involved in storage of water and carbohydrates (i.e. parenchyma cells). We analyzed, in a phylogenetic context, the functional relationship between cell types performing each of the three xylem functions (conduction, support and storage) and wood density and theoretical conductivity using a sample of approx. 800 tree species from China. Axial parenchyma and rays had distinct evolutionary correlation patterns. An evolutionary link was found between high conduction capacity and larger amounts of axial parenchyma that is probably related to water storage capacity and embolism repair, while larger amounts of ray tissue have evolved with increased mechanical support and reduced hydraulic capacity. In a phylogenetic principal component analysis this association of axial parenchyma with increased conduction capacity and rays with wood density represented orthogonal axes of variation. In multivariate space, however, the proportion of rays might be positively associated with conductance and negatively with wood density, indicating flexibility in these axes in species with wide rays. The findings suggest that parenchyma types may differ in function. The functional axes represented by different cell types were conserved across lineages, suggesting a significant role in the ecological strategies of the angiosperms.

  1. Is hungry bone syndrome a cause of postoperative hypocalcemia after total thyroidectomy in thyrotoxicosis? A prospective study with bone mineral density correlation.

    Science.gov (United States)

    Karunakaran, Poongkodi; Maharajan, Chandrasekaran; Ramalingam, Srinivasan; Rachmadugu, Suresh Venkatesh

    2018-02-01

    Hungry bone syndrome is a well-established cause of postoperative hypocalcemia in thyrotoxicosis. To date, the incidence of hungry bone syndrome after total thyroidectomy is unclear. This prospective study examined the incidence of postthyroidectomy hungry bone syndrome and its correlation with preoperative bone mineral density. Forty thyrotoxic subjects (Group A; age: mean ± SD; 36.5 ± 9.8 years) and 40 euthyroid controls with benign thyroid nodules (Group B) undergoing total thyroidectomy were evaluated for preoperative bone mineral density and serum calcium, magnesium, phosphorus, parathyroid hormone, alkaline phosphatase, and 25-Hydroxy Vitamin D serially. At least 3 parathyroid glands were preserved. Both groups were age and sex matched. Thyrotoxic subjects had higher postoperative hypocalcemia (82.5% vs controls 22.5%, 95% confidence interval 37.9 to 75.4), low preoperative bone mineral density and raised alkaline phosphatase (each, P = .001). Among thyrotoxic subjects experiencing hypocalcemia (n = 33), 39.4% (13/33) exhibited hungry bone syndrome (characterized by simultaneous fall in serum calcium, magnesium, and phosphorus), 18.1% (6/33) had hypoparathyroidism and 12% had hypomagnesemia. Hypocalcemic subjects exhibiting hungry bone syndrome displayed further decreased preoperative bone mineral density in the spine (0.875 ± 0.138 vs 1.024 ± 0.149 g/cm 2 , P = .004) and low serum magnesium 72-hour postsurgery (0.57 ± 0.23 vs 0.88 ± 0.25 mmol/L, P = .013) than those not exhibiting hungry bone syndrome. Postoperative serum calcium correlated with preoperative bone mineral density in the spine (P = .013). In group B subjects experiencing hypocalcemia (n = 9), none exhibited hungry bone syndrome but 77.78% (7/9) had hypoparathyroidism. All but one was eucalcemic after 6 months. Hungry bone syndrome occurs exclusively in thyrotoxic subjects and constitutes the major cause of postoperative hypocalcemia

  2. Ion-orbital coupling in Car-Parrinello calculations of hydrogen-bond vibrational dynamics: Case study with the NH3-HCl dimer

    Science.gov (United States)

    Ong, S. W.; Lee, B. X. B.; Kang, H. C.

    2011-09-01

    We have performed Car-Parrinello molecular dynamics (CPMD) calculations of the hydrogen-bonded NH3-HCl dimer. Our main aim is to establish how ionic-orbital coupling in CPMD affects the vibrational dynamics in hydrogen-bonded systems by characterizing the dependence of the calculated vibrational frequencies upon the orbital mass in the adiabatic limit of Car-Parrinello calculations. We use the example of the NH3-HCl dimer because of interest in its vibrational spectrum, in particular the magnitude of the frequency shift of the H-Cl stretch due to the anharmonic interactions when the hydrogen bond is formed. We find that an orbital mass of about 100 a.u. or smaller is required in order for the ion-orbital coupling to be linear in orbital mass, and the results for which can be accurately extrapolated to the adiabatic limit of zero orbital mass. We argue that this is general for hydrogen-bonded systems, suggesting that typical orbital mass values used in CPMD are too high to accurately describe vibrational dynamics in hydrogen-bonded systems. Our results also show that the usual application of a scaling factor to the CPMD frequencies to correct for the effects of orbital mass is not valid. For the dynamics of the dimer, we find that the H-Cl stretch and the N-H-Cl bend are significantly coupled, suggesting that it is important to include the latter degree of freedom in quantum dynamical calculations. Results from our calculations with deuterium-substitution show that both these degrees of freedom have significant anharmonic interactions. Our calculated frequency for the H-Cl stretch using the Becke-exchange Lee-Yang-Parr correlation functional compares reasonably well with a previous second-order Møller-Plesset calculation with anharmonic corrections, although it is low compared to the experimental value for the dimer trapped in a neon-matrix.

  3. Synthesis, characterization, cytotoxicity, cell cycle analysis of 3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea and quantum chemical analyses

    Science.gov (United States)

    Mushtaque, Md.; Avecilla, Fernando; Khan, Md. Shahzad; Hafeez, Zubair Bin; Rezvi, M. Moshahid A.; Srivastava, Anurag

    2017-08-01

    Thiourea derivative,3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea, was synthesized. The structure of the synthesized compound (3) was elucidated by IR, UV-visible, 1H NMR, mass Spectrometry, and X-ray single crystal structure. The computational quantum chemical studies like, IR, UV, NBO analysis were performed by DFT with Becke-3-Lee-Yang- Parr (B3LYP) exchange-correlation functional in combination with 6-311++G(d,p) basis sets. It was observed experimentally and theoretically that compound (3) exhibited syn-anti-conformation around sulphur atom. The DNA-binding constant Kb was found 3.3 × 106 Lmol-1. The docking energy of compound (3) with 1BNA was found -6.2 kcal/mol. MTT-assay against HepG2 (IC50 = 140.39) and Siha (IC50 = 119.87 μM) cell lines revealed that compound (3) wasnon-toxic up to140.39 μM against HepG2 and 119.87 μM against Siha cells respectively. It was also found that compound (3) is non-toxic against normal human cell line HEK-293(IC50 = 148.67 μM). Cell cycle analyses displayed that treated HepG2 cells at 40 μM and 80 μM showed 65% and 70% arrest in G0/G1with respect to untreated controls (60%) and Siha cells at the same concentration displayed 59% and 65% arrest with respect to G0/G1 as compared to untreated control (45%).

  4. Should breast MRI be performed with adjustment for the phase in patients’ menstrual cycle? Correlation between mammographic density, age, and background enhancement on breast MRI without adjusting for the phase in patients’ menstrual cycle

    International Nuclear Information System (INIS)

    Uematsu, Takayoshi; Kasami, Masako; Watanabe, Junichiro

    2012-01-01

    Purpose: The purpose of this study was to assess the correlation between mammographic density, age, and background enhancement on breast MRI without adjusting for the phase in patients’ menstrual cycle. Material and methods: The background enhancement of bilateral breast MRI and the breast density of mammography in 146 consecutive women without adjusting for the phase in patients’ menstrual cycle were reviewed. The breast density was classified into four categories according to the American College of Radiology the Breast Imaging Reporting and Data System lexicon. The background enhancement was classified into four categories: minimal, mild, moderate, and marked. The correlations of mammographic breast density as well as age with background enhancement on breast MRI were examined. Results: There was a significant correlation between mammographic breast density and background enhancement (p = 0.011). All nine cases with almost completely fat mammographic breast density showed minimal (78%) or mild (12%) background enhancement on breast MRI. There was a significant inverse correlation between age and background enhancement (p < 0.0001). Younger patients with dense breasts were more likely to demonstrate moderate/marked background enhancement. Conclusion: When no adjusting for the phase in patients’ menstrual cycle, a significant correlation was observed between background enhancement and mammographic density. A significant inverse correlation was also observed between age and background enhancement.

  5. MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

    Science.gov (United States)

    Yu, Haoyu S; He, Xiao; Truhlar, Donald G

    2016-03-08

    Kohn-Sham density functional theory is widely used for applications of electronic structure theory in chemistry, materials science, and condensed-matter physics, but the accuracy depends on the quality of the exchange-correlation functional. Here, we present a new local exchange-correlation functional called MN15-L that predicts accurate results for a broad range of molecular and solid-state properties including main-group bond energies, transition metal bond energies, reaction barrier heights, noncovalent interactions, atomic excitation energies, ionization potentials, electron affinities, total atomic energies, hydrocarbon thermochemistry, and lattice constants of solids. The MN15-L functional has the same mathematical form as a previous meta-nonseparable gradient approximation exchange-correlation functional, MN12-L, but it is improved because we optimized it against a larger database, designated 2015A, and included smoothness restraints; the optimization has a much better representation of transition metals. The mean unsigned error on 422 chemical energies is 2.32 kcal/mol, which is the best among all tested functionals, with or without nonlocal exchange. The MN15-L functional also provides good results for test sets that are outside the training set. A key issue is that the functional is local (no nonlocal exchange or nonlocal correlation), which makes it relatively economical for treating large and complex systems and solids. Another key advantage is that medium-range correlation energy is built in so that one does not need to add damped dispersion by molecular mechanics in order to predict accurate noncovalent binding energies. We believe that the MN15-L functional should be useful for a wide variety of applications in chemistry, physics, materials science, and molecular biology.

  6. Quantitative dual-energy CT for phantomless evaluation of cancellous bone mineral density of the vertebral pedicle: correlation with pedicle screw pull-out strength

    Energy Technology Data Exchange (ETDEWEB)

    Wichmann, Julian L.; Booz, Christian; Bauer, Ralf W.; Kerl, J.M.; Fischer, Sebastian; Lehnert, Thomas; Vogl, Thomas J.; Khan, M.F. [University Hospital Frankfurt, Department of Diagnostic and Interventional Radiology, Frankfurt am Main (Germany); Wesarg, Stefan [Fraunhofer IGD, Cognitive Computing and Medical Imaging, Darmstadt (Germany); Kafchitsas, Konstantinos [Spine Center, Asklepios Klinik Lindenlohe, Schwandorf (Germany)

    2015-06-01

    To evaluate quantitative dual-energy computed tomography (DECT) for phantomless analysis of cancellous bone mineral density (BMD) of vertebral pedicles and to assess the correlation with pedicle screw pull-out strength. Twenty-nine thoracic and lumbar vertebrae from cadaver specimens were examined with DECT. Using dedicated post-processing software, a pedicle screw vector was mapped (R1, intrapedicular segment of the pedicle vector; R2, intermediate segment; R3, intracorporal segment; global, all segments) and BMD was calculated. To invasively evaluate pedicle stability, pedicle screws were drilled through both pedicles and left pedicle screw pull-out strength was measured. Resulting values were correlated using the paired t test and Pearson's linear correlation. Average pedicle screw vector BMD (R1, 0.232 g/cm{sup 3}; R2, 0.166 g/cm{sup 3}; R3, 0.173 g/cm{sup 3}; global, 0.236 g/cm{sup 3}) showed significant differences between R1-R2 (P < 0.002) and R1-R3 (P < 0.034) segments while comparison of R2-R3 did not reach significance (P > 0.668). Average screw pull-out strength (639.2 N) showed a far stronger correlation with R1 (r = 0.80; P < 0.0001) than global BMD (r = 0.42; P = 0.025), R2 (r = 0.37; P = 0.048) and R3 (r = -0.33; P = 0.078) segments. Quantitative DECT allows for phantomless BMD assessment of the vertebral pedicle. BMD of the intrapedicular segment shows a significantly stronger correlation with pedicle screw pull-out strength than other segments. (orig.)

  7. Low-amplitude clustering in low-redshift 21-cm intensity maps cross-correlated with 2dF galaxy densities

    Science.gov (United States)

    Anderson, C. J.; Luciw, N. J.; Li, Y.-C.; Kuo, CY; Yadav, J.; Masui, K. W.; Chang, T.-C.; Chen, X.; Oppermann, N.; Liao, Y.-W.; Pen, U.-L.; Price, D. C.; Staveley-Smith, L.; Switzer, E. R.; Timbie, P. T.; Wolz, L.

    2018-02-01

    We report results from 21-cm intensity maps acquired from the Parkes radio telescope and cross-correlated with galaxy maps from the 2dF galaxy survey. The data span the redshift range 0.057 power spectrum is low relative to the expected dark matter power spectrum, assuming a neutral hydrogen (HI) bias and mass density equal to measurements from the ALFALFA survey. The decrement is pronounced and statistically significant at small scales. At k ˜ 1.5 h Mpc-1, the cross power spectrum is more than a factor of 6 lower than expected, with a significance of 15.3 σ. This decrement indicates either a lack of clustering of neutral hydrogen (HI), a small correlation coefficient between optical galaxies and HI, or some combination of the two. Separating 2dF into red and blue galaxies, we find that red galaxies are much more weakly correlated with HI on k ˜ 1.5 h Mpc-1 scales, suggesting that HI is more associated with blue star-forming galaxies and tends to avoid red galaxies.

  8. Correlations of 3T DCE-MRI Quantitative Parameters with Microvessel Density in a Human-Colorectal-Cancer Xenograft Mouse Model

    International Nuclear Information System (INIS)

    Ahn, Sung Jun; An, Chan Sik; Koom, Woong Sub; Song, Ho Taek; Suh, Jin Suck

    2011-01-01

    To investigate the correlation between quantitative dynamic contrast enhanced magnetic resonance imaging (DCE-MRI) parameters and microvascular density (MVD) in a human-colon-cancer xenograft mouse model using 3 Tesla MRI. A human-colon-cancer xenograft model was produced by subcutaneously inoculating 1 X 106 DLD-1 human-colon-cancer cells into the right hind limbs of 10 mice. The tumors were allowed to grow for two weeks and then assessed using MRI. DCE-MRI was performed by tail vein injection of 0.3 mmol/kg of gadolinium. A region of interest (ROI) was drawn at the midpoints along the z-axes of the tumors, and a Tofts model analysis was performed. The quantitative parameters (Ktrans, Kep and Ve) from the whole transverse ROI and the hotspot ROI of the tumor were calculated. Immunohistochemical microvessel staining was performed and analyzed according to Weidner's criteria at the corresponding MRI sections. Additional Hematoxylin and Eosin staining was performed to evaluate tumor necrosis. The Mann-Whitney test and Spearman's rho correlation analysis were performed to prove the existence of a correlation between the quantitative parameters, necrosis, and MVD. Whole transverse ROI of the tumor showed no significant relationship between the MVD values and quantitative DCE-MRI parameters. In the hotspot ROI, there was a difference in MVD between low and high group of Ktrans and Kep that had marginally statistical significance (ps = 0.06 and 0.07, respectively). Also, Ktrans and Kep were found to have an inverse relationship with MVD (r -0.61, p = 0.06 in Ktrans; r = -0.60, p = 0.07 in Kep). Quantitative analysis of T1-weighted DCE-MRI using hotspot ROI may provide a better histologic match than whole transverse section ROI. Within the hotspots, Ktrans and Kep tend to have a reverse correlation with MVD in this colon cancer mouse model.

  9. Correlations of 3T DCE-MRI Quantitative Parameters with Microvessel Density in a Human-Colorectal-Cancer Xenograft Mouse Model

    Energy Technology Data Exchange (ETDEWEB)

    Ahn, Sung Jun; An, Chan Sik; Koom, Woong Sub; Song, Ho Taek; Suh, Jin Suck [Yonsei University College of Medicine, Seoul (Korea, Republic of)

    2011-11-15

    To investigate the correlation between quantitative dynamic contrast enhanced magnetic resonance imaging (DCE-MRI) parameters and microvascular density (MVD) in a human-colon-cancer xenograft mouse model using 3 Tesla MRI. A human-colon-cancer xenograft model was produced by subcutaneously inoculating 1 X 106 DLD-1 human-colon-cancer cells into the right hind limbs of 10 mice. The tumors were allowed to grow for two weeks and then assessed using MRI. DCE-MRI was performed by tail vein injection of 0.3 mmol/kg of gadolinium. A region of interest (ROI) was drawn at the midpoints along the z-axes of the tumors, and a Tofts model analysis was performed. The quantitative parameters (Ktrans, Kep and Ve) from the whole transverse ROI and the hotspot ROI of the tumor were calculated. Immunohistochemical microvessel staining was performed and analyzed according to Weidner's criteria at the corresponding MRI sections. Additional Hematoxylin and Eosin staining was performed to evaluate tumor necrosis. The Mann-Whitney test and Spearman's rho correlation analysis were performed to prove the existence of a correlation between the quantitative parameters, necrosis, and MVD. Whole transverse ROI of the tumor showed no significant relationship between the MVD values and quantitative DCE-MRI parameters. In the hotspot ROI, there was a difference in MVD between low and high group of Ktrans and Kep that had marginally statistical significance (ps = 0.06 and 0.07, respectively). Also, Ktrans and Kep were found to have an inverse relationship with MVD (r -0.61, p = 0.06 in Ktrans; r = -0.60, p = 0.07 in Kep). Quantitative analysis of T1-weighted DCE-MRI using hotspot ROI may provide a better histologic match than whole transverse section ROI. Within the hotspots, Ktrans and Kep tend to have a reverse correlation with MVD in this colon cancer mouse model.

  10. A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlation

    Science.gov (United States)

    Leong, Kai-Yang; Wang, Feng

    2018-04-01

    The surface tension of nanoscale droplets of water was studied with molecular dynamics simulations using the BLYPSP-4F water potential. The internal pressure of the droplet was measured using an empirical correlation between the pressure and density, established through a series of bulk simulations performed at pressures from 1 to 1000 bars. Such a procedure allows for reliable determination of internal pressure without the need to calculate the local virial. The surface tension, estimated with the Young-Laplace relation, shows good agreement with the Tolman equation with a Tolman length of -0.48 Å. The interface of a liquid water droplet is shown to be around 1.1-1.3 nm thick depending on radii. The fairly thick interface region puts a lower limit on the size of droplets that still have a bulk-like interior.

  11. Assessing exchange-correlation functionals for elasticity and thermodynamics of α -ZrW2O8 : A density functional perturbation theory study

    Science.gov (United States)

    Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.; Gordon, Margaret E.; Bryan, Charles R.

    2018-04-01

    Elastic and thermodynamic properties of negative thermal expansion (NTE) α -ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ∼ 2 % with PBEsol and ∼ 6 % with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be CP0 = 192.2 and 193.8 J mol-1K-1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.

  12. Quantitative ultrasound of the calcaneus with parametric imaging: correlation with bone mineral density at different sites and with anthropometric data in menopausal women

    International Nuclear Information System (INIS)

    Louis, O.; Kaufman, L.; Osteaux, M.

    2000-01-01

    Objective: To prospectively study the relationship of quantitative ultrasound of the calcaneus with anthromopometric variables and with bone mineral density (BMD) assessed at the level of the calcaneus as well as at other sites. Method: Osteosonography of the non-dominant calcaneus was performed in 135 menopausal women, using a DTU-one device with parametric imaging. Broadband ultrasound attenuation (BUA) and speed of sound (SOS) were assessed. BMD of the calcaneus (BMDcal) was measured using dual energy X-ray absorptiometry (DXA), in a subregion matched with the region of interest for osteosonography. BMD of the lumbar trabecular bone was measured using quantitative computed tomography (BMD QCT) while the non-dominant hip was studied using DXA, which provided the total bone mineral density (BMDhip) and that of the Ward triangle (BMDWard). Results: The Pearson correlation coefficients between BUA, SOS and the various measurements of BMD ranged from 0.305 (SOS versus BMDhip) to 0.717 (BUA versus BMDcal). BMD QCT and BMDWard were found to depend on age, but not on weight or height, while BUA, SOS, BMDcal, BMDhip were unrelated to age, but correlated with weight (SOS, BMDhip) or with weight and height (BUA, BMDcal). In a multiple stepwise regression analysis, age was a significant predictor for BMD QCT, BMD hip and BMDWard; BMD QCT, BMDWard and BMDhip admitted BUA as sole predictor, while BMDcal was significantly related to both BUA and SOS. Conclusion: BUA and SOS of the calcaneus, assessed in 135 menopausal women using a parametric imaging device, reflected BMDcal, measured with DXA at a matched region of interest, and did not decline significantly with age

  13. Quantitative ultrasound of the calcaneus with parametric imaging: correlation with bone mineral density at different sites and with anthropometric data in menopausal women

    Energy Technology Data Exchange (ETDEWEB)

    Louis, O.; Kaufman, L.; Osteaux, M

    2000-07-01

    Objective: To prospectively study the relationship of quantitative ultrasound of the calcaneus with anthromopometric variables and with bone mineral density (BMD) assessed at the level of the calcaneus as well as at other sites. Method: Osteosonography of the non-dominant calcaneus was performed in 135 menopausal women, using a DTU-one device with parametric imaging. Broadband ultrasound attenuation (BUA) and speed of sound (SOS) were assessed. BMD of the calcaneus (BMDcal) was measured using dual energy X-ray absorptiometry (DXA), in a subregion matched with the region of interest for osteosonography. BMD of the lumbar trabecular bone was measured using quantitative computed tomography (BMD QCT) while the non-dominant hip was studied using DXA, which provided the total bone mineral density (BMDhip) and that of the Ward triangle (BMDWard). Results: The Pearson correlation coefficients between BUA, SOS and the various measurements of BMD ranged from 0.305 (SOS versus BMDhip) to 0.717 (BUA versus BMDcal). BMD QCT and BMDWard were found to depend on age, but not on weight or height, while BUA, SOS, BMDcal, BMDhip were unrelated to age, but correlated with weight (SOS, BMDhip) or with weight and height (BUA, BMDcal). In a multiple stepwise regression analysis, age was a significant predictor for BMD QCT, BMD hip and BMDWard; BMD QCT, BMDWard and BMDhip admitted BUA as sole predictor, while BMDcal was significantly related to both BUA and SOS. Conclusion: BUA and SOS of the calcaneus, assessed in 135 menopausal women using a parametric imaging device, reflected BMDcal, measured with DXA at a matched region of interest, and did not decline significantly with age.

  14. Correlation between dynamic tomato fruit-set and source-sink ratio: a common relationship for different plant densities and seasons?

    Science.gov (United States)

    Kang, MengZhen; Yang, LiLi; Zhang, BaoGui; de Reffye, Philippe

    2011-04-01

    It is widely accepted that fruit-set in plants is related to source-sink ratio. Despite its critical importance to yield, prediction of fruit-set remains an ongoing problem in crop models. Functional-structural plant models are potentially able to simulate organ-level plasticity of plants. To predict fruit-set, the quantitative link between source-sink ratio and fruit-set probability is analysed here via a functional-structural plant model, GreenLab. Two experiments, each with four plant densities, were carried out in a solar greenhouse during two growth seasons (started in spring and autumn). Dynamic fruit-set probability was estimated by frequent observation on inflorescences. Source and sink parameter values were obtained by fitting GreenLab outputs for the biomass of plant parts (lamina, petiole, internode, fruit), at both organ and plant level, to corresponding destructive measurements at six dates from real plants. The dynamic source-sink ratio was calculated as the ratio between biomass production and plant demand (sum of all organ sink strength) per growth cycle, both being outputs of the model. Most sink parameters were stable over multiple planting densities and seasons. From planting, source-sink ratio increased in the vegetative stage and reached a peak after fruit-set commenced, followed by a decrease of leaf appearance rate. Fruit-set probability was correlated with the source-sink ratio after the appearance of flower buds. The relationship between fruit-set probability and the most correlated source-sink ratio could be quantified by a single regression line for both experiments. The current work paves the way to predicting dynamic fruit-set using a functional structure model.

  15. Chiral Spin-Density Wave, Spin-Charge-Chern Liquid, and d+id Superconductivity in 1/4-Doped Correlated Electronic Systems on the Honeycomb Lattice

    Directory of Open Access Journals (Sweden)

    Shenghan Jiang

    2014-09-01

    Full Text Available Recently, two interesting candidate quantum phases—the chiral spin-density wave state featuring anomalous quantum Hall effect and the d+id superconductor—were proposed for the Hubbard model on the honeycomb lattice at 1/4 doping. Using a combination of exact diagonalization, density matrix renormalization group, the variational Monte Carlo method, and quantum field theories, we study the quantum phase diagrams of both the Hubbard model and the t-J model on the honeycomb lattice at 1/4 doping. The main advantage of our approach is the use of symmetry quantum numbers of ground-state wave functions on finite-size systems (up to 32 sites to sharply distinguish different quantum phases. Our results show that for 1≲U/t<40 in the Hubbard model and for 0.1density wave state or a spin-charge-Chern liquid, but not a d+id superconductor. However, in the t-J model, upon increasing J, the system goes through a first-order phase transition at J/t=0.80(2 into the d+id superconductor. Here, the spin-charge-Chern liquid state is a new type of topologically ordered quantum phase with Abelian anyons and fractionalized excitations. Experimental signatures of these quantum phases, such as tunneling conductance, are calculated. These results are discussed in the context of 1/4-doped graphene systems and other correlated electronic materials on the honeycomb lattice.

  16. A Bone Sample Containing a Bone Graft Substitute Analyzed by Correlating Density Information Obtained by X-ray Micro Tomography with Compositional Information Obtained by Raman Microscopy

    Directory of Open Access Journals (Sweden)

    Johann Charwat-Pessler

    2015-06-01

    Full Text Available The ability of bone graft substitutes to promote new bone formation has been increasingly used in the medical field to repair skeletal defects or to replace missing bone in a broad range of applications in dentistry and orthopedics. A common way to assess such materials is via micro computed tomography (µ-CT, through the density information content provided by the absorption of X-rays. Information on the chemical composition of a material can be obtained via Raman spectroscopy. By investigating a bone sample from miniature pigs containing the bone graft substitute Bio Oss®, we pursued the target of assessing to what extent the density information gained by µ-CT imaging matches the chemical information content provided by Raman spectroscopic imaging. Raman images and Raman correlation maps of the investigated sample were used in order to generate a Raman based segmented image by means of an agglomerative, hierarchical cluster analysis. The resulting segments, showing chemically related areas, were subsequently compared with the µ-CT image by means of a one-way ANOVA. We found out that to a certain extent typical gray-level values (and the related histograms in the µ-CT image can be reliably related to specific segments within the image resulting from the cluster analysis.

  17. Mechanical alterations of rabbit Achilles' tendon after immobilization correlate with bone mineral density but not with magnetic resonance or ultrasound imaging.

    Science.gov (United States)

    Trudel, Guy; Koike, Yoichi; Ramachandran, Nanthan; Doherty, Geoff; Dinh, Laurent; Lecompte, Martin; Uhthoff, Hans K

    2007-12-01

    To assess the usefulness of magnetic resonance imaging (MRI), ultrasound (US) imaging, or bone mineral density (BMD) in predicting the mechanical properties of immobilized rabbit Achilles' tendons. Experimental study. Basic university laboratory. Twenty-eight rabbits. Twelve rabbits had 1 hindlimb casted for 4 weeks and 10 rabbits were casted for 8 weeks. Contralateral legs and 12 normal hindlimbs served as controls. Achilles' tendon dimensions on MRI and US, T1- and T2-signal intensities on MRI, classification of abnormalities on MRI and US; BMD of the calcaneus with dual-energy x-ray absorptiometry. Biomechanic measures consisted of peak load, stiffness, and stress. Imaging variables were correlated with biomechanic alterations. Immobilized Achilles' tendons were weaker and showed decreased mechanical stress compared with their contralateral legs and controls (all PAchilles' tendons after immobilization. However, neither increased MRI nor US signal abnormality was found. BMD was lower in immobilized calcanei and larger in contralateral legs than controls. Only BMD correlated with both the decreased peak load (R2=.42, PAchilles' tendon. This study established weakened mechanical properties of immobilized Achilles' tendons. BMD of the calcaneus, but not MRI and US, was predictive of the mechanical alterations in immobilized Achilles' tendons. BMD may be a useful biomarker to monitor disease and recovery in Achilles' tendons.

  18. A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions.

    Science.gov (United States)

    van Meer, R; Gritsenko, O V; Baerends, E J

    2018-03-14

    Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH 4 , NH 3 , H 2 O, FH, and N 2 ) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.

  19. Correlation of III/V semiconductor etch results with physical parameters of high-density reactive plasmas excited by electron cyclotron resonance

    Science.gov (United States)

    Gerhard, FRANZ; Ralf, MEYER; Markus-Christian, AMANN

    2017-12-01

    Reactive ion etching is the interaction of reactive plasmas with surfaces. To obtain a detailed understanding of this process, significant properties of reactive composite low-pressure plasmas driven by electron cyclotron resonance (ECR) were investigated and compared with the radial uniformity of the etch rate. The determination of the electronic properties of chlorine- and hydrogen-containing plasmas enabled the understanding of the pressure-dependent behavior of the plasma density and provided better insights into the electronic parameters of reactive etch gases. From the electrical evaluation of I(V) characteristics obtained using a Langmuir probe, plasmas of different compositions were investigated. The standard method of Druyvesteyn to derive the electron energy distribution functions by the second derivative of the I(V) characteristics was replaced by a mathematical model which has been evolved to be more robust against noise, mainly, because the first derivative of the I(V) characteristics is used. Special attention was given to the power of the energy dependence in the exponent. In particular, for plasmas that are generated by ECR with EM modes, the existence of Maxwellian distribution functions is not to be taken as a self-evident fact, but the bi-Maxwellian distribution was proven for Ar- and Kr-stabilized plasmas. In addition to the electron temperature, the global uniform discharge model has been shown to be useful for calculating the neutral gas temperature. To what extent the invasive method of using a Langmuir probe could be replaced with the non-invasive optical method of emission spectroscopy, particularly actinometry, was investigated, and the resulting data exhibited the same relative behavior as the Langmuir data. The correlation with etchrate data reveals the large chemical part of the removal process—most striking when the data is compared with etching in pure argon. Although the relative amount of the radial variation of plasma density and

  20. Bone mineral density measurements of the proximal femur from routine contrast-enhanced MDCT data sets correlate with dual-energy X-ray absorptiometry

    Energy Technology Data Exchange (ETDEWEB)

    Gruber, M. [Medical University of Vienna, Department of Radiology, Division of Neuroradiology and Musculoskeletal Radiology, Vienna (Austria); Bauer, J.S.; Dobritz, M.; Woertler, K.; Rummeny, E.J.; Baum, T. [Technische Universitaet Muenchen, Department of Radiology, Klinikum rechts der Isar, Munich (Germany); Beer, A.J. [Technische Universitaet Muenchen, Department of Nuclear Medicine, Munich (Germany); Wolf, P. [Technische Universitaet Muenchen, Institute for Medical Statistics and Epidemiology, Munich (Germany)

    2013-02-15

    To evaluate the utility of femoral bone mineral density (BMD) measurements in routine contrast-enhanced multi-detector computed tomography (ceMDCT) using dual-energy X-ray absorptiometry (DXA) as the reference standard. Forty-one patients (33 women, 8 men) underwent DXA measurement of the proximal femur. Subsequently, transverse sections of routine ceMDCT of these patients were used to measure BMD of the femoral head and femoral neck. The MDCT-to-DXA conversion equations for BMD and T-score were calculated using linear regression analysis. The conversion equations were applied to the MDCT data sets of 382 patients (120 women, 262 men) of whom 74 had osteoporotic fractures. A correlation coefficient of r = 0.84 (P < 0.05) was calculated for BMD{sub MDCT} values of the femoral head and DXA T-scores of the total proximal femur using the conversion equation T-score = 0.021 x BMD{sub MDCT} - 5.90. The correlation coefficient for the femoral neck was r = 0.79 (P < 0.05) with the conversion equation T-score = 0.016 x BMD{sub MDCT} - 4.28. Accordingly, converted T-scores for the femoral neck in patients with versus those without osteoporotic fractures were significantly different (female, -1.83 versus -1.47; male, -1.86 versus -1.47; P < 0.05). BMD measurements of the proximal femur were computed in routine contrast-enhanced MDCT and converted to DXA T-scores, which adequately differentiated patients with and without osteoporotic fractures. (orig.)

  1. Hydrogel-Embedded Model Photocatalytic System Investigated by Raman and IR Spectroscopy Assisted by Density Functional Theory Calculations and Two-Dimensional Correlation Analysis.

    Science.gov (United States)

    Geitner, Robert; Götz, Stefan; Stach, Robert; Siegmann, Michael; Krebs, Patrick; Zechel, Stefan; Schreyer, Kristin; Winter, Andreas; Hager, Martin D; Schubert, Ulrich S; Gräfe, Stefanie; Dietzek, Benjamin; Mizaikoff, Boris; Schmitt, Michael; Popp, Jürgen

    2018-03-15

    The presented study reports the synthesis and the vibrational spectroscopic characterization of different matrix-embedded model photocatalysts. The goal of the study is to investigate the interaction of a polymer matrix with photosensitizing dyes and metal complexes for potential future photocatalytic applications. The synthesis focuses on a new rhodamine B derivate and a Pt(II) terpyridine complex, which both contain a polymerizable methacrylate moiety and an acid labile acylhydrazone group. The methacrylate moieties are afterward utilized to synthesize functional model hydrogels mainly consisting of poly(ethylene glycol) methacrylate units. The pH-dependent and temperature-dependent behavior of the hydrogels is investigated by means of Raman and IR spectroscopy assisted by density functional theory calculations and two-dimensional correlation spectroscopy. The spectroscopic results reveal that the Pt(II) terpyridine complex can be released from the polymer matrix by cleaving the C═N bond in an acid environment. The same behavior could not be observed in the case of the rhodamine B dye although it features a comparable C═N bond. The temperature-dependent study shows that the water evaporation has a significant influence neither on the molecular structure of the hydrogel nor on the model photocatalytic moieties.

  2. Correlation between Chemical Composition of Curcuma domestica and Curcuma xanthorrhiza and Their Antioxidant Effect on Human Low-Density Lipoprotein Oxidation

    Directory of Open Access Journals (Sweden)

    Ibrahim Jantan

    2012-01-01

    Full Text Available The antioxidant activity of the curcuminoids of Curcuma domestica L. and C. xanthorrhiza Roxb. and eight compounds which are prevalent constituents of their rhizome oils were investigated in an effort to correlate human low-density lipoprotein (LDL antioxidant activity with the effect of the herbs and their components. The antioxidant activity was examined using thiobarbituric acid reactive substances (TBARSs assay with human LDL as the oxidation substrate. The methanol extracts and rhizome oils of C. xanthorrhiza and C. domestica showed strong inhibitory activity on copper-mediated oxidation of LDL. Curcumin, demethoxycurcumin, and bisdemethoxycurcumin, isolated from the methanol extracts of both plants, exhibited stronger activity than probucol (IC50 value 0.57 μmol/L as reference, with IC50 values ranging from 0.15 to 0.33 μmol/L. Xanthorrhizol, the most abundant component (31.9% of the oil of C. xanthorrhiza, showed relatively strong activity with an IC50 value of 1.93 μmol/L. The major components of C. domestica, ar-turmerone (45.8% and zerumbone (3.5%, exhibited IC50 values of 10.18 and 24.90 μmol/L, respectively. The high levels of curcuminoids in the methanol extracts and xanthorrhizol, ar-turmerone and zerumbone in the oils, and in combination with the minor components were responsible for the high LDL antioxidant activity of the herbs.

  3. Correlation between the mechanical properties and the amount of desorbed water for composites based on a recycled low-density polyethylene and linen yarn production waste

    Science.gov (United States)

    Bakradze, G. G.; Kajaks, J. A.; Reihmane, S. A.; Lejnieks, J. E.

    2007-09-01

    The effect of the amount of sorbed water on the mechanical properties (tensile modulus, tensile strength, unit work of fracture, and characteristic strains) of composites based on a recycled low-density polyethylene, both unmodified and modified with diphenylmethane diisocyanate (DIC), is an a lyzed by statistical methods. The results of tensile tests are found to depend on the amount of sorbed water considerably. The elastic modulus, the unit work of fracture, and the characteristic strains correlate linearly with the amount of water. It is found that the elastic modulus drops after the sorption of water, but then, during the desorption process, it is restored gradually and reaches its initial value after a 30-day drying. This is explained by the plasticizing effect of water on composite materials containing hydrophilic natural fibers. DIC improves the interfacial interaction of the fiber-matrix interface and slows down the desorption of water. The investigations of the main deformational and strength characteristics of the unmodified and modified systems showed that the ad verse effect of water completely disappeared after a 30-day drying. The same conclusion, with a 95% probability, can be drawn from the results of an analysis of variance (ANOVA).

  4. Future Road Density

    Data.gov (United States)

    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...

  5. Subsequent Vertebral Fractures Post Cement Augmentation of the Thoracolumbar Spine: Does it Correlate With Level-specific Bone Mineral Density Scores?

    Science.gov (United States)

    Hey, Hwee Weng Dennis; Hwee Weng, Dennis Hey; Tan, Jun Hao; Jun, Hao Tan; Tan, Chuen Seng; Chuen, Seng Tan; Tan, Hsi Ming Bryan; Ming, Bryan Tan Hsi; Lau, Puang Huh Bernard; Huh, Bernard Lau Puang; Hee, Hwan Tak; Hwan, Tak Hee

    2015-12-01

    A case-control study. In this study, we investigated the correlation between level-specific preoperative bone mineral density and subsequent vertebral fractures. We also identified factors associated with subsequent vertebral fractures. Complications of cement augmentation of the spine include subsequent vertebral fractures, leading to unnecessary morbidity and more treatment. Ability to predict at-risk vertebra will help guide management. We studied all patients with osteoporotic compression fractures who underwent cement augmentation in a single institution from November 2001 to December 2010 by a single surgeon. Association between level-specific bone mineral density T-scores and subsequent fractures was assessed. Multivariable analysis was performed to identify significant factors associated with subsequent vertebral fractures. 93 patients followed up for a mean duration of 25.1 months (12-96) had a mean age of 76.8 years (47-99). Vertebroplasty was performed in 58 patients (62.4%) on 68 levels and kyphoplasty in 35 patients (37.6%) on 44 levels. Refracture was seen in 16 patients (17.2%). The time to subsequent fracture post cement augmentation was 20.5 months (2-90). For refracture cases, 43.8% (7/16) fractured in the adjacent vertebrae. Subsequently fractured vertebra had a mean T-score of -2.860 (95% confidence interval -3.268 to -2.452) and nonfractured vertebra had a mean T-score of -2.180 (95% confidence interval -2.373 to -1.986). A T-score of -2.2 or lower is predictive of refracture at that vertebra (P = 0.047). Odds ratio increases with decreasing T-scores from -2.2 or lower to -2.6 or lower. A T-score of -2.6 or lower gives no additional predictive advantage. After multivariable analysis, age (P = 0.049) and loss of preoperative anterior vertebral height (P = 0.017) are associated with refracture. Level-specific T-scores are predictive of subsequent fractures and the odds ratio increases with lower T-scores from -2.2 or less to -2.6 or less. They

  6. Correlating Metastable-Atom Density, Reduced Electric Field, and Electron Energy Distribution in the Initiation, Transient, and Post-Transient Stages of a Pulsed Argon Discharge

    Science.gov (United States)

    Franek, James B.

    Argon emission lines, particularly those in the near-infrared region (700-900nm), are used to determine plasma properties in low-temperature, partially ionized plasmas to determine effective electron temperature [Boffard et al., 2012], and argon excited state density [Boffard et al., 2009] using appropriately assumed electron energy distributions. While the effect of radiation trapping influences the interpretation of plasma properties from emission-line ratio analysis, eliminating the need to account for these effects by directly observing the 3px-to-1sy transitions [ Boffard et al., 2012] is preferable in most cases as this simplifies the analysis. In this dissertation, a 1-Torr argon, pulsed positive column in a hollow-cathode discharge is used to study the correlation between four quantities: 420.1-419.8nm emission-line ratio, metastable-atom density, reduced electric field, and electron energy distribution. The extended coronal model is used to acquire an expression for 420.1-419.8nm emission-line ratio, which is sensitive to direct electron-impact excitation of argon excited states as well as stepwise electron-impact excitation of argon excited states for the purpose of inferring plasma quantities from experimental measurements. Initial inspection of the 420.1-419.8nm emission-line ratio suggests the pulse may be empirically divided into three distinct stages labelled the Initiation Stage, Transient Stage, and Post-Transient stage. Using equilibrium electron energy distributions from simulation to deduce excitation rates [Adams et al., 2012] in the extended coronal model affords agreement between predicted and observed metastable density in the Post-Transient stage of the discharge [Franek et al., 2015]. Applying this model-assisted diagnostic technique to the characterization of plasma systems utilizing lower-resolution spectroscopic systems is not straightforward, however, as the 419.8nm and 420.1nm emission-line profiles are convolved and become

  7. Comparison of Correlates of Bone Mineral Density in Individuals Adhering to Lacto-Ovo, Vegan, or Omnivore Diets: A Cross-Sectional Investigation

    Directory of Open Access Journals (Sweden)

    Jessica R. Knurick

    2015-05-01

    Full Text Available Vegetarian diets are associated with factors that may not support bone health, such as low body mass and low intakes of protein; yet, these diets are alkaline, a factor that favors bone mineral density (BMD. This study compared the correlates of BMD in young, non-obese adults consuming meat-based (n = 27, lacto-ovo vegetarian (n = 27, or vegan (n = 28 diets for ≥1 year. A 24 h diet recall, whole body DXA scan, 24 h urine specimen, and fasting blood sample were collected from participants. BMD did not differ significantly between groups. Protein intake was reduced ~30% in individuals consuming lacto-ovo and vegan diets as compared to those consuming meat-based diets (68 ± 24, 69 ± 29, and 97 ± 47 g/day respectively, p = 0.006; yet dietary protein was only associated with BMD for those following vegan diets. Urinary pH was more alkaline in the lacto-ovo and vegan groups versus omnivores (6.5 ± 0.4, 6.7 ± 0.4, and 6.2 ± 0.4 respectively, p = 0.003; yet urinary pH was associated with BMD in omnivores only. These data suggest that plant-based diets are not detrimental to bone in young adults. Moreover, diet prescriptions for bone health may vary among diet groups: increased fruit and vegetable intake for individuals with high meat intakes and increased plant protein intake for individuals who follow a vegetarian diet plan.

  8. Evaluation of group electronegativities and hardness (softness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data

    International Nuclear Information System (INIS)

    Vivas-Reyes, R.; Aria, A.

    2008-01-01

    Quantum Chemical calculations for group 14 elements of Periodic Table (C, Si, Ge, Sn, Pb) and their functional groups have been carried out using Density Functional Theory (DFT) based reactivity descriptors such as group electronegativities, hardness and softness. DFT calculations were performed for a large series of tetra coordinated Sn compounds of the CH 3 SnRR'X type, where X is a halogen and R and R' are alkyl, halogenated alkyl, alkoxy, or alkyl thio groups. The results were interpreted in terms of calculated electronegativity and hardness of the SnRR'X groups, applying a methodology previously developed by Geerlings and coworkers (J. Phys. Chem. 1993, 97, 1826). These calculations allowed to see the regularities concerning the influence of the nature of organic groups RR' and inorganic group X on electronegativities and hardness of the SnRR'X groups; in this case, it was found a very good correlation between the electronegativity of the fragment and experimental 119 Sn chemical shifts, a property that sensitively reflects the change in the valence electronic structure of molecules. This work was complemented with the study of some compounds of the EX and ER types, where E= C, Si, Ge, Sn and R= CH 3 , H, which was performed to study the influence that the central atom has on the electronegativity and hardness of molecules, or whether these properties are mainly affected for the type of ligand bound to the central atom. All these calculations were performed using the B3PW91 functional together with the 6-3 1 1 + + G basis set level for H, C, Si, Ge, F, Cl and Br atoms and the 3-21G for Sn and I atoms. (author)

  9. Mandibulo-osseous predictors of osteoporosis: A double-blind study on the correlation and comparison of mental index with bone mineral density in post-menopausal women

    Directory of Open Access Journals (Sweden)

    Shefali Waghray

    2015-01-01

    Full Text Available Introduction: Osteoporosis is a metabolic bone disease characterized by microarchitectural deterioration in bone tissue leading to fractures, and is essentially a preventable disease when detected in the early stages. Novel methods for early identification of osteoporosis can have a great impact in combating this otherwise progressive disease. Aims: The present study was conducted with the objectives of evaluating the precision of a radiomorphometric index [mental index (MI] measured on a panoramic radiograph in early diagnosis of osteoporosis and finding its correlation with bone mineral density (BMD measured by digital X-ray radiogrammetry method. Materials and Methods: The study consisted of 71 women who were in natural menopause. The MI was calculated by two investigators, with each investigator recording two sets of measurements. The BMD was assessed and the T-score was obtained by digital X-ray radiogrammetry method. Based on the T-score obtained, the patients were divided into three study groups of normal (n = 24, osteopenic (n = 30, and osteoporotic (n = 17. The values obtained were tabulated for statistical analysis. Results: In the present study, it was found that there was a statistically significant difference in the mean scores of MI among normal, osteopenic, and osteoporotic subjects. Normal subjects had significantly higher MI (P < 0.001 than the osteopenic subjects and, similarly, the osteopenic subjects had significantly higher MI (P < 0.001 than the osteoporotic subjects. The inter- and intra-investigator variability was found to be low. Conclusion: Based on the results of the present study, it was concluded that a simple radiomorphometric index (MI which is relatively easier to measure on a panoramic radiograph can be an indicator of osteoporosis and may aid in early detection and treatment planning of one of the most prevalent metabolic bone diseases.

  10. Comparison of correlates of bone mineral density in individuals adhering to lacto-ovo, vegan, or omnivore diets: a cross-sectional investigation.

    Science.gov (United States)

    Knurick, Jessica R; Johnston, Carol S; Wherry, Sarah J; Aguayo, Izayadeth

    2015-05-11

    Vegetarian diets are associated with factors that may not support bone health, such as low body mass and low intakes of protein; yet, these diets are alkaline, a factor that favors bone mineral density (BMD). This study compared the correlates of BMD in young, non-obese adults consuming meat-based (n = 27), lacto-ovo vegetarian (n = 27), or vegan (n = 28) diets for ≥1 year. A 24 h diet recall, whole body DXA scan, 24 h urine specimen, and fasting blood sample were collected from participants. BMD did not differ significantly between groups. Protein intake was reduced ~30% in individuals consuming lacto-ovo and vegan diets as compared to those consuming meat-based diets (68 ± 24, 69 ± 29, and 97 ± 47 g/day respectively, p = 0.006); yet dietary protein was only associated with BMD for those following vegan diets. Urinary pH was more alkaline in the lacto-ovo and vegan groups versus omnivores (6.5 ± 0.4, 6.7 ± 0.4, and 6.2 ± 0.4 respectively, p = 0.003); yet urinary pH was associated with BMD in omnivores only. These data suggest that plant-based diets are not detrimental to bone in young adults. Moreover, diet prescriptions for bone health may vary among diet groups: increased fruit and vegetable intake for individuals with high meat intakes and increased plant protein intake for individuals who follow a vegetarian diet plan.

  11. Correlation Structure of Wavelet Cascades

    Science.gov (United States)

    Greiner, Martin; Giesemann, Jens

    The following sections are included: * Introduction * Some Basics about Wavelets * Multiresolution analysis * Dilation equations * Wavelet transformation * Multiplicative Haar-Wavelet Cascade * Binary random multiplicative branching processes * n-point correlation densities * Haar-wavelet transformed correlation densities * Daubechies-wavelet transformed correlation densities * Multiplicative Daubechies-Wavelet Cascade * Random multiplicative branching processes on a D4-wavelet tree * n-point correlation densities * Wavelet transformed correlation densities * Scaling behavior of moments * Conclusion * REFERENCES

  12. CORRELATION OF PHYSICAL ACTIVITY LEVEL WITH BONE MINERAL DENSITY, CARDIO-RESPIRATORY FITNESS AND BODY COMPOSITION IN POST-MENOPAUSAL WOMEN

    Directory of Open Access Journals (Sweden)

    Niyati N Khona

    2017-09-01

    Full Text Available Background: Due to the hormonal changes in postmenopausal women they are prone for many complications like increased CVD risk factors, osteoporosis, obesity, mood swings and urinary incontinence. Physical inactivity in postmenopausal women leads to higher risk of developing CVD and osteoporosis. The objective was to find out the correlation of physical activity level with BMD, cardio-respiratory fitness and body composition in post-menopausal women Methods: 42 postmenopausal women were included. A detailed clinical evaluation with physical activity level (IPAQ-METS-mins/week, , BMD ( T-Scores, body composition (BMI, waist circumference, BIA & Skin fold calliper for fat %, cardio-respiratory fitness was measured by Balke protocol and VO2peak (ml/kg/min is estimated. Correlation of physical activity level with BMD, cardio-respiratory fitness and body composition were analysed using “Pearson’s product moment correlation co-efficient and Spearman’s rho.” Results: Spearman’s rank correlation rho for IPAQ with VO2 peak was 0.420,BMI was -0.388 and visceral fat was -0.384 indicating moderate positive correlation between IPAQ and cardio-respiratory fitness and weak negative correlation between IPAQ and BMI and visceral fat. Pearson’s product moment correlation coefficient of IPAQ with BMD was 0.147, body fat was -0.234 and waist circumference was -0.256 indicating no correlation. P value was significant for correlation of IPAQ with CRF (0.006, BMI (0.011 and Visceral fat (0.012. Conclusion: There is moderate positive correlation between IPAQ and cardio-respiratory fitness, weak negative correlation between IPAQ and BMI and visceral fat and no correlation between IPAQ and BMD, body fat and waist circumference

  13. Vibrational excitation of cyclopropane by electron impact: An experimental test of the discrete-momentum-representation theory with density-functional-theory approximation of polarization and correlation

    Czech Academy of Sciences Publication Activity Database

    Čurík, Roman; Čársky, Petr; Allan, M.

    2012-01-01

    Roč. 86, č. 6 (2012), 062709 ISSN 1050-2947 R&D Projects: GA MŠk(CZ) OC10046; GA ČR GAP208/11/0452 Institutional support: RVO:61388955 Keywords : Angular range * Density functionals * Electron impact Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.042, year: 2012

  14. Correlations between Serum Testosterone, Estradiol, and Sex Hormone-Binding Globulin and Bone Mineral Density in a Diverse Sample of Men

    OpenAIRE

    Araujo, Andre B.; Travison, Thomas G.; Leder, Benjamin Z.; McKinlay, John B.

    2008-01-01

    Context: The relationship between hormones and bone mineral density (BMD) in men has received considerable attention. However, most studies have been conducted in homogenous populations, and it is not known whether differences in hormones impact racial and ethnic differences in BMD.

  15. Analysis of bone mellow density in adults of domestic local area using multi-detector computed tomography: Focus on correlation about eating habits, lifestyle, physical features and social characteristics

    International Nuclear Information System (INIS)

    Lee, Tae Hui; Kim, Tae Hyung; So, Woon Young; Lim, Hei Gyeom; Lim, Cheong Hwan; Park, Myeong Hwan; Cheon, Myung Ki

    2016-01-01

    This study analyzed the correlation between BMD (bone mineral density) value calculated in the MDCT(multidetector computed tomography) and lifestyle, physical features and social characteristics. From July 15 2015 to June 6 2016, we converted from HU (hounsfield unit) value measured by using MDCT to T-score for BMD of 141 patients (male: 63, female: 78) in W medical center. We measured the 2nd, 3rd and 4th lumbar spine and analyzed the correlation between gender differences in BMD and lifestyle, physical features and social characteristics. Statistical significance was validated using independent sample T test with one way Anova. Gender BMD was confirmed that a statistically significant difference (p<0.05). BMD values decreased with increasing age but for the statistically men, there was no significant difference from 20s to 50s, it only showed a significant difference in 20s and 60s (p<0.001). For the statistically women, there was no significant difference from 20s to 40s. but since 50s BMD was decreased rapidly, which showed a significant difference(p<0.001). women showed significant differences for the menstruation and menopause, childbirth, alcohol, cereals and greasy food in bone mineral density (p<0.05) but there were no significant differences in men. The bone mineral density values calculated by the MDCT and lifestyle, physical features and social characteristics correlation analysis method is considered to be used as a basis for estimating the state in BMD and osteoporosis management

  16. Comparative evaluation of average glandular dose and breast cancer detection between single-view digital breast tomosynthesis (DBT) plus single-view digital mammography (DM) and two-view DM: correlation with breast thickness and density

    International Nuclear Information System (INIS)

    Shin, Sung Ui; Chang, Jung Min; Bae, Min Sun; Lee, Su Hyun; Cho, Nariya; Seo, Mirinae; Kim, Won Hwa; Moon, Woo Kyung

    2015-01-01

    To compare the average glandular dose (AGD) and diagnostic performance of mediolateral oblique (MLO) digital breast tomosynthesis (DBT) plus cranio-caudal (CC) digital mammography (DM) with two-view DM, and to evaluate the correlation of AGD with breast thickness and density. MLO and CC DM and DBT images of both breasts were obtained in 149 subjects. AGDs of DBT and DM per exposure were recorded, and their correlation with breast thickness and density were evaluated. Paired data of MLO DBT plus CC DM and two-view DM were reviewed for presence of malignancy in a jack-knife alternative free-response ROC (JAFROC) method. The AGDs of both DBT and DM, and differences in AGD between DBT and DM (ΔAGD), were correlated with breast thickness and density. The average JAFROC figure of merit (FOM) was significantly higher on the combined technique than two-view DM (P = 0.005). In dense breasts, the FOM and sensitivity of the combined technique was higher than that of two-view DM (P = 0.003) with small ΔAGD. MLO DBT plus CC DM provided higher diagnostic performance than two-view DM in dense breasts with a small increase in AGD. (orig.)

  17. Analysis of bone mellow density in adults of domestic local area using multi-detector computed tomography: Focus on correlation about eating habits, lifestyle, physical features and social characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Tae Hui [Wonju Medical Center, Wonju (Korea, Republic of); Kim, Tae Hyung; So, Woon Young; Lim, Hei Gyeom [Kangwon National University Graduate School, Wonju (Korea, Republic of); Lim, Cheong Hwan [Hanseo University, Seosan (Korea, Republic of); Park, Myeong Hwan [Daegu Health College, Daegu (Korea, Republic of); Cheon, Myung Ki [Soongsil University, Seoul (Korea, Republic of)

    2016-12-15

    This study analyzed the correlation between BMD (bone mineral density) value calculated in the MDCT(multidetector computed tomography) and lifestyle, physical features and social characteristics. From July 15 2015 to June 6 2016, we converted from HU (hounsfield unit) value measured by using MDCT to T-score for BMD of 141 patients (male: 63, female: 78) in W medical center. We measured the 2nd, 3rd and 4th lumbar spine and analyzed the correlation between gender differences in BMD and lifestyle, physical features and social characteristics. Statistical significance was validated using independent sample T test with one way Anova. Gender BMD was confirmed that a statistically significant difference (p<0.05). BMD values decreased with increasing age but for the statistically men, there was no significant difference from 20s to 50s, it only showed a significant difference in 20s and 60s (p<0.001). For the statistically women, there was no significant difference from 20s to 40s. but since 50s BMD was decreased rapidly, which showed a significant difference(p<0.001). women showed significant differences for the menstruation and menopause, childbirth, alcohol, cereals and greasy food in bone mineral density (p<0.05) but there were no significant differences in men. The bone mineral density values calculated by the MDCT and lifestyle, physical features and social characteristics correlation analysis method is considered to be used as a basis for estimating the state in BMD and osteoporosis management.

  18. Low-amplitude clustering in low-redshift 21-cm intensity maps cross-correlated with 2dF galaxy densities

    Science.gov (United States)

    Anderson, C. J.; Luciw, N. J.; Li, Y.-C.; Kuo, C. Y.; Yadav, J.; Masui, K. W.; Chang, T.-C.; Chen, X.; Oppermann, N.; Liao, Y.-W.; Pen, U.-L.; Price, D. C.; Staveley-Smith, L.; Switzer, E. R.; Timbie, P. T.; Wolz, L.

    2018-05-01

    We report results from 21-cm intensity maps acquired from the Parkes radio telescope and cross-correlated with galaxy maps from the 2dF galaxy survey. The data span the redshift range 0.057 galaxies and H I, or some combination of the two. Separating 2dF into red and blue galaxies, we find that red galaxies are much more weakly correlated with H I on k ˜ 1.5 h Mpc-1 scales, suggesting that H I is more associated with blue star-forming galaxies and tends to avoid red galaxies.

  19. Comparison of Anger camera and BGO mosaic position-sensitive detectors for `Super ACAR`. Precision electron momentum densities via angular correlation of annihilation radiation

    Energy Technology Data Exchange (ETDEWEB)

    Mills, A.P. Jr. [Bell Labs. Murray Hill, NJ (United States); West, R.N.; Hyodo, Toshio

    1997-03-01

    We discuss the relative merits of Anger cameras and Bismuth Germanate mosaic counters for measuring the angular correlation of positron annihilation radiation at a facility such as the proposed Positron Factory at Takasaki. The two possibilities appear equally cost effective at this time. (author)

  20. Accumulation of low density lipoprotein associated cholesterol in calcifying vesicle fractions correlates with intimal thickening in thoracic aortas of juvenile rabbits fed a supplemental cholesterol diet

    Directory of Open Access Journals (Sweden)

    Culley Nathan C

    2006-10-01

    Full Text Available Abstract Background It has been shown that calcifying vesicles play an important role in aortic calcification and that cholesterol content in the isolated vesicle fraction is increased when rabbits are fed supplemental cholesterol diets. Whether lipoprotein-associated cholesterols and other lipids are also increased in the vesicle fraction and whether the increase correlates with atherosclerosis remain unknown. Results Fourteen juvenile male rabbits fed an atherogenic diet containing 0.5% cholesterol and 2% peanut oil for 3 months developed varying degrees of hypercholesterolemia and intimal thickening in the ascending thoracic aorta. The correlation between these two parameters was insignificant, and likely attributable to the use of small numbers of rabbits in this study. Despite this lack of correlation, we demonstrate that the accumulation of cholesterol in calcifying vesicle fractions obtained from the collagenase-digested aorta fragments correlates well with intimal thickening (r2 = 0.98, p Conclusion When limited numbers of rabbits are used, LDL-C accumulation in calcifying vesicle fractions is a better biomarker for atherosclerosis than LDL-C levels in the serum. The close association of LDL-C with calcifying vesicles may play an important role in atherosclerosis and calcification.

  1. Auditory Short-Term Memory Capacity Correlates with Gray Matter Density in the Left Posterior STS in Cognitively Normal and Dyslexic Adults

    Science.gov (United States)

    Richardson, Fiona M.; Ramsden, Sue; Ellis, Caroline; Burnett, Stephanie; Megnin, Odette; Catmur, Caroline; Schofield, Tom M.; Leff, Alex P.; Price, Cathy J.

    2011-01-01

    A central feature of auditory STM is its item-limited processing capacity. We investigated whether auditory STM capacity correlated with regional gray and white matter in the structural MRI images from 74 healthy adults, 40 of whom had a prior diagnosis of developmental dyslexia whereas 34 had no history of any cognitive impairment. Using…

  2. Serum anti-Helicobacter pylori immunoglobulin G titer correlates with grade of histological gastritis, mucosal bacterial density, and levels of serum biomarkers.

    Science.gov (United States)

    Tu, Huakang; Sun, Liping; Dong, Xiao; Gong, Yuehua; Xu, Qian; Jing, Jingjing; Yuan, Yuan

    2014-03-01

    OBJECTIVE. Clinical implications of serum anti-Helicobacter pylori immunoglobulin G (IgG) titer were unclear. This study investigated the associations of serum anti-H. pylori IgG titer with grade of histological gastritis, mucosal bacterial density and levels of serum biomarkers, including pepsinogen (PG) I, PGII, PGI/II ratio and gastrin-17. MATERIAL AND METHODS. Study participants were from a screening program in northern China. Serum anti-H. pylori IgG measurements were available for 5922 patients with superficial gastritis. Serum anti-H. pylori IgG titer and serum biomarkers were measured using ELISA, and gastric biopsies were evaluated using standardized criteria. RESULTS. In patients with mild, moderate or severe superficial gastritis, the mean serum anti-H. pylori IgG titers were 17.3, 33.4 and 54.4 EIU (p for trend pylori density score increased from 0 to 3, the mean serum anti-H. pylori IgG titers also increased from 24.7 to 44.8 EIU (p for trend pylori IgG titer was associated positively with serum PGI, PGII and gastrin-17 concentrations and negatively with PGI/II ratio, and the association was the strongest for PGII. The mean PGII concentration of the patients in the highest quartile of IgG titer was twice the mean concentration of the patients in the lowest quartile (17.2 vs. 8.6 EIU, p pylori IgG titer was associated positively with grade of histological gastritis, mucosal bacterial density and concentrations of serum PGI, PGII and gastrin-17, and negatively with PGI/II ratio.

  3. Universal correlation between critical current density and normal-state resistivity in porous YBa2Cu3O7-x thin films

    International Nuclear Information System (INIS)

    Bartolome, E; Goemory, F; Granados, X; Puig, T; Obradors, X

    2007-01-01

    We have simulated the inductive critical currents and transport currents in the dissipative state of superconducting thin films with an increasing amount of porosity by using a Bean model-based programme (Trazacorrientes(registered) ) and finite-element software. Simulations allowed us to find a quantitative, quasi-universal relationship between the overall critical current density and the normal-state resistivity via the sample porosity. This theoretical curve served to fit the experimental data found for a large number (∼150) of epitaxial YBa 2 Cu 3 O 7-x thin films grown by the trifluoracetate route

  4. Further developments in the study of harmonic analysis by the correlation and spectral density methods, and its application to the adult rabbit EEG

    International Nuclear Information System (INIS)

    Meilleurat, Michele

    1973-07-01

    The application of harmonic analysis to the brain spontaneous electrical activity has been studied theoretically and practically in 30 adult rabbits chronically implanted with electrodes. Theoretically, an accurate energetic study of the signal can only be achieved by the calculation of the autocorrelation function and its Fourier transform, the power density spectrum. Secondly, a comparative study has been made of the analogical methods using analogic or hybrid devices and the digital method with an analysis and computing program (the sampling rate, the delay, the period of integration and the problems raised by the amplification of the biological signals and sampling). Data handling is discussed, the method mainly retaining the study of variance, the calculation of the total energy carried by the signal and the energies carried along the frequency bandwidth ΔF, their percentage as related to the total energy, the relationships of these various values for various electroencephalographic states. Experimentally, the general aspect of the spontaneous electric activity of the dorsal hippocampus and the visual cortex during vigilance variations is accurately described by the calculation of the variance and the study of the position of the maximum values of the peaks of the power density spectra on the frequency axis as well as by the calculation of the energies carried in various frequency bands, 0-4, 4-8, 8-12 Hz. With the same theoretical bases, both the analogical and digital methods lead to similar results, the former being easier to operate, the latter more accurate. (author) [fr

  5. Introducing correlations into carrier transport simulations of disordered materials through seeded nucleation: impact on density of states, carrier mobility, and carrier statistics

    Science.gov (United States)

    Brown, J. S.; Shaheen, S. E.

    2018-04-01

    Disorder in organic semiconductors has made it challenging to achieve performance gains; this is a result of the many competing and often nuanced mechanisms effecting charge transport. In this article, we attempt to illuminate one of these mechanisms in the hopes of aiding experimentalists in exceeding current performance thresholds. Using a heuristic exponential function, energetic correlation has been added to the Gaussian disorder model (GDM). The new model is grounded in the concept that energetic correlations can arise in materials without strong dipoles or dopants, but may be a result of an incomplete crystal formation process. The proposed correlation has been used to explain the exponential tail states often observed in these materials; it is also better able to capture the carrier mobility field dependence, commonly known as the Poole-Frenkel dependence, when compared to the GDM. Investigation of simulated current transients shows that the exponential tail states do not necessitate Montroll and Scher fits. Montroll and Scher fits occur in the form of two distinct power law curves that share a common constant in their exponent; they are clearly observed as linear lines when the current transient is plotted using a log-log scale. Typically, these fits have been found appropriate for describing amorphous silicon and other disordered materials which display exponential tail states. Furthermore, we observe the proposed correlation function leads to domains of energetically similar sites separated by boundaries where the site energies exhibit stochastic deviation. These boundary sites are found to be the source of the extended exponential tail states, and are responsible for high charge visitation frequency, which may be associated with the molecular turnover number and ultimately the material stability.

  6. Correlation of Blood T-Cells to Intratumoural Density and Location of CD3+ and CD8+ T-Cells in Colorectal Cancer.

    Science.gov (United States)

    Hagland, Hanne R; Lea, Dordi; Watson, Martin M; Søreide, Kjetil

    2017-02-01

    To test the feasibility of conducting parallel analyses of circulating T-cells in blood and intratumoural T-cells in colorectal cancer. A pre-operative 'liquid biopsy' to determine immune status would facilitate clinical decision-making. A total of 18 patients with stage I-III colorectal cancer (CRC) were included. Blood was analyzed for T-cell type (CD3 + , CD4 + and CD8 + ) and count using flow cytometry. Intratumoural T-cells were stained using immunohistochemistry and quantified by digital pathology. Tumour location was defined as invasive front (IF) or tumour center (TC). The number of CD3 + and CD4 + T-cells in pre-surgical blood samples correlated with the number of CD3 + T-cells found in the IF (Spearman ϱ=0.558, p<0.05 and 0.598, p<0.01 respectively) and CD3 + in the TC (ϱ=0.496, p<0.05, and ϱ=0.637, p<0.01, respectively). A strong correlation was found between CD4 + cells in blood and CD8 + T-cells found in the TC and IF (ϱ=0.602 and ϱ=0.591, p<0.01). There is a correlation between blood CD3 + and CD4 + T-cells and the T-cells found at the TC and IF. Copyright© 2017, International Institute of Anticancer Research (Dr. George J. Delinasios), All rights reserved.

  7. Effects of side-chain and electron exchange correlation on the band structure of perylene diimide liquid crystals: a density functional study.

    Science.gov (United States)

    Arantes, J T; Lima, M P; Fazzio, A; Xiang, H; Wei, Su-Huai; Dalpian, G M

    2009-04-23

    The structural and electronic properties of perylene diimide liquid crystal PPEEB are studied using ab initio methods based on the density functional theory (DFT). Using available experimental crystallographic data as a guide, we propose a detailed structural model for the packing of solid PPEEB. We find that due to the localized nature of the band edge wave function, theoretical approaches beyond the standard method, such as hybrid functional (PBE0), are required to correctly characterize the band structure of this material. Moreover, unlike previous assumptions, we observe the formation of hydrogen bonds between the side chains of different molecules, which leads to a dispersion of the energy levels. This result indicates that the side chains of the molecular crystal not only are responsible for its structural conformation but also can be used for tuning the electronic and optical properties of these materials.

  8. Density, viscosity, isothermal (vapour + liquid) equilibrium, excess molar volume, viscosity deviation, and their correlations for chloroform + methyl isobutyl ketone binary system

    International Nuclear Information System (INIS)

    Clara, Rene A.; Gomez Marigliano, Ana C.; Solimo, Horacio N.

    2007-01-01

    Density and viscosity measurements for pure chloroform and methyl isobutyl ketone at T = (283.15, 293.15, 303.15, and 313.15) K as well as for the binary system {x 1 chloroform + (1 - x 1 ) methyl isobutyl ketone} at the same temperatures were made over the whole concentration range. The experimental results were fitted to empirical equations, which permit the calculation of these properties over the whole concentration and temperature ranges studied. Data of the binary mixture were further used to calculate the excess molar volume and viscosity deviation. The (vapour + liquid) equilibrium (VLE) at T = 303.15 K for this binary system was also measured in order to calculate the activity coefficients and the excess molar Gibbs energy. This binary system shows no azeotrope and negative deviations from ideal behaviour. The excess or deviation properties were fitted to the Redlich-Kister polynomial relation to obtain their coefficients and standard deviations

  9. Density and location of CD3+and CD8+tumor-infiltrating lymphocytes correlate with prognosis of oral squamous cell carcinoma.

    Science.gov (United States)

    Zhou, Chen; Wu, Yaping; Jiang, Lei; Li, Zhongwu; Diao, Pengfei; Wang, Dongmiao; Zhang, Wei; Liu, Laikui; Wang, Yanling; Jiang, Hongbing; Cheng, Jie; Yang, Jianrong

    2018-02-22

    Tumor-infiltrating lymphocytes (TILs) are regarded as adaptive immune response of the host to cancer cells and valuable prognostic factors. Here, we sought to characterize the densities and locations of CD3 + and CD8 + TILs in primary oral squamous cell carcinoma (OSCC) samples and assess their clinicopathological and prognostic significance. A total number of 169 OSCC samples from 2 independent patient cohorts (Nanjing cohort, 93 cases; Wuxi cohort, 76 cases) were retrospectively collected. The numbers of CD3 + and CD8 + TILs at tumor center (CT) and invasive margin (IM) of OSCC were identified by immunohistochemistry and calculated. The optimal cutoff values for CD3 + and CD8 + TILs to stratify patients were determined by X-tile software in Nanjing cohort and further utilized in Wuxi cohort. The associations between CD3 + /CD8 + TILs and clinicopathological parameters or patient survival were assessed. The prognostic values of CD3 + / CD8 + TILs were evaluated by Cox regression analyses. CD3 + and CD8 + TILs were identified at both CT and IM and enriched at IM. High density of CD3 + TILs at IM (CD3 IM) was significantly associated with increased overall and disease-specific survival (P CD8 + TILs at CT (CD8 CT) was significantly associated with increased overall but not disease-specific survival. Moreover, CD3 IM and CD8 CT were identified as independent prognostic factors for patient survival. Our findings provide further evidence to support the prognostic values of CD3 + and CD8 + TILs for OSCC, suggesting that TIL subsets might be viable biomarkers and therapeutic targets with translational significance. © 2018 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  10. Usefulness of measurement of circulation time using MgSO4 : correlation with time-density curve using electron beam computed tomography

    International Nuclear Information System (INIS)

    Kim, Byung Ki; Lee, Hui Joong; Lee, Jong Min; Kim, Yong Joo; Kang, Duck Sik

    1999-01-01

    To determine the usefulness of MgSO 4 for measuring the systemic circulation time. Systemic circulation time, defined as elapsed time from the injection of MgSO 4 solution to the point of pharyngeal burning sensation, was measured in 63 volunteers. MgSO 4 was injected into a superficial vein of an upper extremity. Using dynamic electron beam computed tomography at the level of the abdominal aorta and celiac axis, a time-intensity curve was plotted, and for these two locations, maximal enhancement time was compared. For 60 of the 63 subjects, both systemic circulation time and maximal enhancement time were determined. Average systemic circulation time was 17.4 (SD:3.6) secs. and average maximal enhancement times at the level of the abdominal aorta and celiac axis were 17.5 (SD:3.0) secs. and 18.5 (SD:3.2) secs., respectively. Correlation coefficients between systemic circulation time and maximal enhancement time for the abdominal aorta and celiac axis were 0.73 (p 4 injection and maximal enhancement time for the abdominal aorta showed significant correlation. Thus, to determine the appropriate scanning time in contrast-enhanced radiological studies, MgSO 4 can be used instead of a test bolus study

  11. Reported consumption of low-nutrient-density foods by American children and adolescents: nutritional and health correlates, NHANES III, 1988 to 1994.

    Science.gov (United States)

    Kant, Ashima K

    2003-08-01

    To examine the contribution of foods of modest nutritional value to the diets of American children and adolescents. The data were from the third National Health and Nutrition Examination Survey, 1988 to 1994, and included 4852 children and adolescents, aged 8 to 18 years. Foods reported in the 24-hour dietary recall were grouped into the following low-nutrient-density (LND) food categories: visible fat; table sweeteners, candy, and sweetened beverages; baked and dairy desserts; salty snacks; and miscellaneous. The independent association of the number of LND foods mentioned in the recall with intake of food groups, macronutrients, micronutrients, and body mass index was examined by means of regression procedures to adjust for multiple covariates. The LND foods contributed more than 30% of daily energy, with sweeteners and desserts jointly accounting for nearly 25%. Intakes of total energy and percentage of energy from carbohydrate and fat related positively, but percentage of energy from protein and dietary fiber (in grams) related inversely to the reported number of LND foods (Pfoods was a negative predictor (Pfoods reported. The mean amount of reported intake of several micronutrients-vitamins A, B6, and folate, and the minerals calcium, magnesium, iron, and zinc-declined (Pfoods. The LND food reporting was not a significant predictor of body mass index. High LND food reporting was related to higher energy intake but lower amounts of the 5 major food groups and most micronutrients.

  12. Quantitative determination of the lateral density and intermolecular correlation between proteins anchored on the membrane surfaces using grazing incidence small-angle X-ray scattering and grazing incidence X-ray fluorescence.

    Science.gov (United States)

    Abuillan, Wasim; Vorobiev, Alexei; Hartel, Andreas; Jones, Nicola G; Engstler, Markus; Tanaka, Motomu

    2012-11-28

    As a physical model of the surface of cells coated with densely packed, non-crystalline proteins coupled to lipid anchors, we functionalized the surface of phospholipid membranes by coupling of neutravidin to biotinylated lipid anchors. After the characterization of fine structures perpendicular to the plane of membrane using specular X-ray reflectivity, the same membrane was characterized by grazing incidence small angle X-ray scattering (GISAXS). Within the framework of distorted wave Born approximation and two-dimensional Percus-Yevick function, we can analyze the form and structure factors of the non-crystalline, membrane-anchored proteins for the first time. As a new experimental technique to quantify the surface density of proteins on the membrane surface, we utilized grazing incidence X-ray fluorescence (GIXF). Here, the mean intermolecular distance between proteins from the sulfur peak intensities can be calculated by applying Abelé's matrix formalism. The characteristic correlation distance between non-crystalline neutravidin obtained by the GISAXS analysis agrees well with the intermolecular distance calculated by GIXF, suggesting a large potential of the combination of GISAXS and GIXF in probing the lateral density and correlation of non-crystalline proteins displayed on the membrane surface.

  13. CRISS power spectral density

    International Nuclear Information System (INIS)

    Vaeth, W.

    1979-04-01

    The correlation of signal components at different frequencies like higher harmonics cannot be detected by a normal power spectral density measurement, since this technique correlates only components at the same frequency. This paper describes a special method for measuring the correlation of two signal components at different frequencies: the CRISS power spectral density. From this new function in frequency analysis, the correlation of two components can be determined quantitatively either they stem from one signal or from two diverse signals. The principle of the method, suitable for the higher harmonics of a signal as well as for any other frequency combinations is shown for the digital frequency analysis technique. Two examples of CRISS power spectral densities demonstrates the operation of the new method. (orig.) [de

  14. Improving constraints on the growth rate of structure by modelling the density-velocity cross-correlation in the 6dF Galaxy Survey

    Science.gov (United States)

    Adams, Caitlin; Blake, Chris

    2017-10-01

    We present the first simultaneous analysis of the galaxy overdensity and peculiar velocity fields by modelling their cross-covariance. We apply our new maximum-likelihood approach to data from the 6-degree Field Galaxy Survey (6dFGS), which has the largest single collection of peculiar velocities to date. We present a full derivation of the analytic expression for the cross-covariance between the galaxy overdensity and peculiar velocity fields and find direct evidence for a non-zero correlation between the fields on scales up to ˜50 h-1 Mpc. When utilizing the cross-covariance, our measurement of the normalized growth rate of structure is fσ _8(z=0) = 0.424^{+0.067}_{-0.064} (15 per cent precision), and our measurement of the redshift-space distortion parameter is β =0.341^{+0.062}_{-0.058} (18 per cent precision). Both measurements improve by ˜20 per cent compared to only using the autocovariance information. This is consistent with the literature on multiple-tracer approaches, as well as Fisher matrix forecasts and previous analyses of 6dFGS. Our measurement of fσ8 is consistent with the standard cosmological model, and we discuss how our approach can be extended to test alternative models of gravity.

  15. Lung density

    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...

  16. Quantitative CT assessment of proximal femoral bone density. An experimental study concerning its correlation to breaking load for femoral neck fractures; Quantitative CT des proximalen Femurs. Experimentelle Untersuchungen zur Korrelation mit der Bruchlast bei Schenkelhalsfrakturen

    Energy Technology Data Exchange (ETDEWEB)

    Buitrago-Tellez, C.H.; Schulze, C.; Gufler, H.; Langer, M. [Abt. Roentgendiagnostik, Radiologische Universitaetsklinik, Albert-Ludwigs-Univ. Freiburg (Germany); Bonnaire, F.; Hoenninger, A.; Kuner, E. [Abt. Unfallchirurgie, Chirurgische Universitaetsklinik, Albert-Ludwigs-Univ. Freiburg (Germany)

    1997-12-01

    Purpose: In an experimental study, the correlation between the trabecular bone density of the different regions of the proximal femur and the fracture load in the setting of femoral neck fractures was examined. Methods: The bone mineral density 41 random proximal human femora was estimated by single-energy quanitative CT (SE-QCT). The trabecular bone density was measured at the greatest possible extracortical volume at midcapital, midneck and intertrochanteric level and in the 1 cm{sup 3} volumes of the centres of these regions in a standardised 10 mm thick slice in the middle of the femoral neck axis (in mg/ml Ca-hydroxyl apatite). The proximal femora were then isolated and mounted on a compression/bending device under two-legged stand conditions and loaded up to the point when a femoral neck fracture occurred. Results: Statistical analysis revealed a linear correlation between the trabecular bone density and the fracture load for the greater regions, with the highest value in the maximal area of the head (coefficient factor r=0.76). Conclusion: According to our data, the measurement of the trabecular bone by SE-QCT at the femoral head is a more confident adjunct than the neck or trochanteric area to predict a femoral neck fracture. (orig.) [Deutsch] Ziel: In einer experimentellen Versuchsserie wurde der Zusammenhang zwischen der Knochendichte an verschiedenen Lokalisationen des proximalen Femurs und der maximalen Last bei der Entstehung von Schenkelhalsfrakturen (Bruchlast) untersucht. Methode: An 41 frisch entnommenen proximalen Leichenfemora wurde die trabekulaere Knochendichte mit Hilfe der Ein-Energie Quantitativen Computertomographie (SE-QCT) bei einer Schichtdicke von 10 mm in der Mitte der Schenkelhalsachse bestimmt. Erfasst wurden die maximale extrakortikale, zylinderfoermige Messregion im Hueftkopf, Schenkelhals und der Intertrochantaerregion sowie das 1 cm{sup 3} umfassende Zentrum dieser Regionen. Die Praeparate wurden unter Zweibeinstandbedingungen

  17. Correlation between patients' reasons for encounters/health problems and population density in Japan: a systematic review of observational studies coded by the International Classification of Health Problems in Primary Care (ICHPPC) and the International Classification of Primary care (ICPC).

    Science.gov (United States)

    Kaneko, Makoto; Ohta, Ryuichi; Nago, Naoki; Fukushi, Motoharu; Matsushima, Masato

    2017-09-13

    The Japanese health care system has yet to establish structured training for primary care physicians; therefore, physicians who received an internal medicine based training program continue to play a principal role in the primary care setting. To promote the development of a more efficient primary health care system, the assessment of its current status in regard to the spectrum of patients' reasons for encounters (RFEs) and health problems is an important step. Recognizing the proportions of patients' RFEs and health problems, which are not generally covered by an internist, can provide valuable information to promote the development of a primary care physician-centered system. We conducted a systematic review in which we searched six databases (PubMed, the Cochrane Library, Google Scholar, Ichushi-Web, JDreamIII and CiNii) for observational studies in Japan coded by International Classification of Health Problems in Primary Care (ICHPPC) and International Classification of Primary Care (ICPC) up to March 2015. We employed population density as index of accessibility. We calculated Spearman's rank correlation coefficient to examine the correlation between the proportion of "non-internal medicine-related" RFEs and health problems in each study area in consideration of the population density. We found 17 studies with diverse designs and settings. Among these studies, "non-internal medicine-related" RFEs, which was not thought to be covered by internists, ranged from about 4% to 40%. In addition, "non-internal medicine-related" health problems ranged from about 10% to 40%. However, no significant correlation was found between population density and the proportion of "non-internal medicine-related" RFEs and health problems. This is the first systematic review on RFEs and health problems coded by ICHPPC and ICPC undertaken to reveal the diversity of health problems in Japanese primary care. These results suggest that primary care physicians in some rural areas of Japan

  18. Solubility of triolein in supercritical carbon dioxide by using continuous flow system and correlation with pressure, temperature and density; Ryutsushiki sochi wo mochiita chorinkai nisanka tanso chu no toriorein no yokaido no sokutei to atsuryoku, ondo, mitsudo joken tono sokan

    Energy Technology Data Exchange (ETDEWEB)

    Masuda, K.; Tao, K.; Imai, M.; Suzuki, I. [Nihon Univ., Tokyo (Japan). Dept. of Food Science and Tech.

    2000-11-10

    The Solubility of triolein in supercritical carbon dioxide (SCCO{sub 2}) was measured by a continuous flow system at various temperatures (313, 323, 333 and 343 K) and pressures (15, 20 and 25 MPa). The solubility of triolein increases with experimental pressure. The obtained data were compared with previous investigations. At 15 MPa, the solubility is considerably governed by temperature (343-313 K), i. e. 10{sup 2} - fold change of solubility. On the other hand, at 25 MPa, which is fully mature supercritical conditions, the influence of temperature on the solubility become weaker. Under constant pressure conditions, solubility of triolein decreases gradually with increasing temperature. Solubility is correlated well with the estimated density according to Bender (1970). (author)

  19. Two-stage pressure-induced Yb valence change in the hexagonal Laves phase YbAg2: Investigation by time differential perturbed angular γ -γ correlation spectroscopy method and density functional calculations

    Science.gov (United States)

    Tsvyashchenko, A. V.; Nikolaev, A. V.; Salamatin, D. A.; Velichkov, A.; Salamatin, A. V.; Novikov, A. P.; Fomicheva, L. N.; El'kin, F. S.; Bibikov, A. V.; Kozin, M. G.; Budzynski, M.

    2017-12-01

    We have studied the C14 hexagonal Laves phase of YbAg2 at normal conditions and under external pressure up to 19 GPa by the time-differential perturbed angular γ -γ correlation spectroscopy (TDPAC) using 111Cd probe nuclei. Under pressure the valence of Yb undergoes a two-stage transition from 2.8 to 3. The two-stage scenario is characterized by two distinct quadrupole frequencies of 111Cd probes in a silver sublattice, monotonically increasing with pressure and saturating at 8 and 16 GPa. Our experimental data are compared with the density functional studies of the electron band structure of YbAg2, whose results are used for discussion and interpretation of these experiments. We have found that there are two different electric field gradients at inequivalent silver sites and that 4 d states of silver participate in metal bonding, allowing for the formation of the hexagonal Laves phase.

  20. Quantal density functional theory

    CERN Document Server

    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...

  1. Density Functional Theory Embedding for Correlated Wavefunctions

    Science.gov (United States)

    2014-01-01

    agua , and A. Aguado, J. Chem. Phys. 129, 184104 (2008). [32] O. Roncero, A. Zanchet, P. Villarreal, and A. Aguado, J. Chem. Phys. 131, 234110 (2009...Morrison, and R. G. Parr, J. Chem. Phys. 50, 2138 (1994). [32] O. Roncero, M. P. de Lara-Castells, P. Villarreal, F. Flores, J. Ortega, M. Pani- agua , and A...systems with low-lying virtual orbitals, such as transition metal complexes. 67 3.3.1 Embedding for Open-Shell Systems For an open-shell embedded

  2. A stratigraphic network across the Subtropical Front in the central South Atlantic: Multi-parameter correlation of magnetic susceptibility, density, X-ray fluorescence and @d^1^8O records [rapid communication

    Science.gov (United States)

    Hofmann, Daniela I.; Fabian, Karl; Schmieder, Frank; Donner, Barbara; Bleil, Ulrich

    2005-12-01

    Computer aided multi-parameter signal correlation is used to develop a common high-precision age model for eight gravity cores from the subtropical and subantarctic South Atlantic. Since correlations between all pairs of multi-parameter sequences are used, and correlation errors between core pairs ( A, B) and ( B, C) are controlled by comparison with ( A, C), the resulting age model is called a stratigraphic network. Precise inter-core correlation is achieved using high-resolution records of magnetic susceptibility κ, wet bulk density ρ and X-ray fluorescence scans of elemental composition. Additional δ18O records are available for two cores. The data indicate nearly undisturbed sediment series and the absence of significant hiatuses or turbidites. After establishing a high-precision common depth scale by synchronously correlating four densely measured parameters (Fe, Ca, κ, ρ), the final age model is obtained by simultaneously fitting the aligned δ18O and κ records of the stratigraphic network to orbitally tuned oxygen isotope [J. Imbrie, J. D. Hays, D. G. Martinson, A. McIntyre, A. C. Mix, J. J. Morley, N. G. Pisias, W. L. Prell, N. J. Shackleton, The orbital theory of Pleistocene climate: support from a revised chronology of the marine δ18O record, in: A. Berger, J. Imbrie, J. Hays, G. Kukla, B. Saltzman (Eds.), Milankovitch and Climate: Understanding the Response to Orbital Forcing, Reidel Publishing, Dordrecht, 1984, pp. 269-305; D. Martinson, N. Pisias, J. Hays, J. Imbrie, T. C. Moore Jr., N. Shackleton, Age dating and the orbital theory of the Ice Ages: development of a high-resolution 0 to 300.000-Year chronostratigraphy, Quat. Res. 27 (1987) 1-29.] or susceptibility stacks [T. von Dobeneck, F.Schmieder, Using rock magnetic proxy records for orbital tuning and extended time series analyses into the super-and sub-Milankovitch Bands, in: G. Fischer, G. Wefer (Eds.), Use of proxies in paleoceanography: Examples from the South Atlantic, Springer

  3. Macular Pigment Optical Density and Measures of Macular Function: Test-Retest Variability, Cross-Sectional Correlations, and Findings from the Zeaxanthin Pilot Study of Response to Supplementation (ZEASTRESS-Pilot

    Directory of Open Access Journals (Sweden)

    Alessandro Iannaccone

    2016-04-01

    Full Text Available We report on the short-term test-retest baseline variability in macular function tests in ZEASTRESS-Pilot participants (n = 18, on their cross-sectional correlation with macular pigment optical density (MPOD, and on the effects of four months (FUV4 of 20 mg/day zeaxanthin (ZX, followed by a four-month washout (FUV8; n = 24, age 50–81 years old. Outcomes included: MPOD at 0.5 and 2.0 deg eccentricity (MPOD-0.5 and -2.0; contrast sensitivity (CS; pattern-reversal electroretinogram (PERG amplitude; dark-adapted 650 nm foveal cone sensitivity (DA650-FCS; and 500 mn parafoveal rod sensitivity (DA500-PFRS. All measures of macular function showed close test-retest correlation (Pearson’s r range: 0.744–0.946 and low coefficients of variation (CV range: 1.13%–4.00%. MPOD correlated in a complex fashion with macular function. Following supplementation, MPOD-0.5 and MPOD-2.0 increased at both FUV4 and FUV8 (p ≤ 0.0001 for all measures. Continued, delayed MPOD increase and a small, but significant (p = 0.012, CS increase was seen at FUV8 only in females. PERGs increased significantly at FUV4 (p = 0.0006, followed by a partial decline at FUV8. In conclusion, following ZX supplementation, MPOD increased significantly. There was no effect on DA-650 FCS or DA-500 PFRS. Both CS and PERG amplitudes increased following supplementation, but the effect varied between males and females. Additional studies appear warranted to confirm and characterize further these inter-gender differences.

  4. Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Yongxin [Iowa State Univ., Ames, IA (United States)

    2009-01-01

    also plays an important role, as it may directly track the movement of every atom. Simulation time is a major limit for molecular dynamics, not only because of “slow” computer speed, but also because of the accumulation error in the numerical treatment of the motion equations. There is also a great concern about the reliability of the emperical potentials if using classical molecular dynamics. Ab initio methods based on density functional theory(DFT) do not have this problem, however, it suffers from small simulation cells and is more demanding computationally. When crystal phase is involved, size effect of the simulation cell is more pronounced since long-range elastic energy would be established. Simulation methods which are more efficient in computation but yet have similar reliability as the ab initio methods, like tight-binding method, are highly desirable. While the complexity of metallic glasses comes from the atomistic level, there is also a large field which deals with the complexity from electronic level. The only “ab initio” method applicable to solid state systems is density functional theory with local density approximation( LDA) or generalized gradient approximation(GGA) for the exchange-correlation energy. It is very successful for simple sp element, where it reaches an high accuracy for determining the surface reconstruction. However, there is a large class of materials with strong electron correlation, where DFT based on LDA or GGA fails in a fundamental way. An “ab initio” method which can generally apply to correlated materials, as LDA for simple sp element, is still to be developed. The thesis is prepared to address some of the above problems.

  5. Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.

    Science.gov (United States)

    Bao, Junwei Lucas; Odoh, Samuel O; Gagliardi, Laura; Truhlar, Donald G

    2017-02-14

    We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond dissociation energies in 12 transition-metal-containing diatomic molecules and three small transition-metal-containing polyatomic molecules and in two transition-metal dimers. The first step is a multiconfiguration self-consistent-field calculation, for which two choices must be made: (i) the active space and (ii) its partition into subspaces, if the generalized active space formulation is used. In the present work, the active space is chosen systematically by using three correlated-participating-orbitals (CPO) schemes, and the partition is chosen by using the separated-pair (SP) approximation. Our calculations show that MC-PDFT generally has similar accuracy to CASPT2, and the active-space dependence of MC-PDFT is not very great for transition-metal-ligand bond dissociation energies. We also find that the SP approximation works very well, and in particular SP with the fully translated BLYP functional SP-ftBLYP is more accurate than CASPT2. SP greatly reduces the number of configuration state functions relative to CASSCF. For the cases of FeO and NiO with extended-CPO active space, for which complete active space calculations are unaffordable, SP calculations are not only affordable but also of satisfactory accuracy. All of the MC-PDFT results are significantly better than the corresponding results with broken-symmetry spin-unrestricted Kohn-Sham density functional theory. Finally we test a perturbation theory method based on the SP reference and find that it performs slightly worse than CASPT2 calculations, and for most cases of the nominal-CPO active space, the approximate SP perturbation theory calculations are less accurate than the much less expensive SP-PDFT calculations.

  6. Angular correlation methods

    International Nuclear Information System (INIS)

    Ferguson, A.J.

    1974-01-01

    An outline of the theory of angular correlations is presented, and the difference between the modern density matrix method and the traditional wave function method is stressed. Comments are offered on particular angular correlation theoretical techniques. A brief discussion is given of recent studies of gamma ray angular correlations of reaction products recoiling with high velocity into vacuum. Two methods for optimization to obtain the most accurate expansion coefficients of the correlation are discussed. (1 figure, 53 references) (U.S.)

  7. Correlation Reconstruction Tomographic PIV

    Science.gov (United States)

    La Foy, Roderick; Vlachos, Pavlos

    2017-11-01

    A new volumetric Particle Image Velocimetry technique was developed that outputs accurate velocity measurements up to very high seeding densities while requiring lower computational expenditure. This technique combines the tomographic and cross-correlation steps by directly reconstructing the 3D cross-correlation volumes. Since many particles contribute to a single correlation peak, this decreases the noise contributions from ghost reconstructions, allowing accurate velocity measurements to be made at exceptionally high seeding densities. Additionally the overall computational cost is lowered by combining the reconstruction and cross-correlation steps. Results comparing the errors of the new technique applied to both simulated and experimental data will be presented.

  8. Radiographic bone texture analysis is correlated with 3D microarchitecture in the femoral head, and improves the estimation of the femoral neck fracture risk when combined with bone mineral density

    Energy Technology Data Exchange (ETDEWEB)

    Ollivier, Matthieu [Aix-Marseille Université, CNRS, ISM UMR 7287, 13284 Marseille (France); APHM, Hôpital Sainte Marguerite, Orthopedic Surgery Department, 13009 Marseille (France); Le Corroller, Thomas, E-mail: Thomas.LeCorroller@ap-hm.fr [Aix-Marseille Université, CNRS, ISM UMR 7287, 13284 Marseille (France); APHM, Hôpital Sainte Marguerite, Radiology Department, 13009 Marseille (France); Blanc, Guillaume [APHM, Hôpital Sainte Marguerite, Orthopedic Surgery Department, 13009 Marseille (France); Parratte, Sébastien [Aix-Marseille Université, CNRS, ISM UMR 7287, 13284 Marseille (France); APHM, Hôpital Sainte Marguerite, Orthopedic Surgery Department, 13009 Marseille (France); Champsaur, Pierre [Aix-Marseille Université, CNRS, ISM UMR 7287, 13284 Marseille (France); APHM, Hôpital Sainte Marguerite, Radiology Department, 13009 Marseille (France); Chabrand, Patrick [Aix-Marseille Université, CNRS, ISM UMR 7287, 13284 Marseille (France); Argenson, Jean-Noël [Aix-Marseille Université, CNRS, ISM UMR 7287, 13284 Marseille (France); APHM, Hôpital Sainte Marguerite, Orthopedic Surgery Department, 13009 Marseille (France)

    2013-09-15

    Purpose: Femoral neck fracture is a major public health problem in elderly persons, representing the main source of osteoporosis-related mortality and morbidity. In this study, we aimed at comparing radiographic texture analysis with three-dimensional (3D) microarchitecture in human femurs, and at evaluating whether bone texture analysis improved the assessment of the femoral neck fracture risk other than that obtainable by bone mineral density (BMD). Materials and methods: Thirteen osteoporotic femoral heads from patients who fractured their femoral neck and twelve non-fractured femoral heads from osteoarthritic patients were studied using respectively (1) a new high-resolution digital X-ray device (BMA™, D3A Medical Systems) allowing for bone texture analysis with fractal parameter Hmean, and (2) a micro-computed tomograph (CT) for 3D microarchitecture. BMD was measured postoperatively by DXA in all patients in the contralateral femur. Results: In these femoral heads, we found that fractal parameter Hmean was correlated with 3D microarchitecture parameters: bone volume fraction (BV/TV), trabecular number (Tb.N), trabecular separation (Tb.Sp) and fractal dimension (FD) respectively (p < 0.05). Then, fractal parameter Hmean was significantly lower in the femoral heads from the fractured group than from the non-fractured group (p < 0.01). Finally, multiple regression analysis showed that combining bone texture analysis and total hip BMD significantly improved the estimation of the femoral neck fracture risk from adjusted r{sup 2} = 0.46 to adjusted r{sup 2} = 0.67 (p < 0.05). Conclusion: Radiographic bone texture analysis was correlated with 3D microarchitecture parameters in the femoral head, provided accurate discrimination between the femoral heads from the fractured and non-fractured groups, and significantly improved the estimation of the femoral neck fracture risk when combined with BMD.

  9. Low Bone Density

    Science.gov (United States)

    ... Bone Density Exam/Testing › Low Bone Density Low Bone Density Low bone density is when your bone ... to people with normal bone density. Detecting Low Bone Density A bone density test will determine whether ...

  10. Spatial correlations in compressible granular flows

    NARCIS (Netherlands)

    van Noije, T.P.C.; Ernst, M.H.; Brito, R.

    The clustering instability in freely evolving granular fluids manifests itself in the density-density correlation function and structure factor. These functions are calculated from fluctuating hydrodynamics. As time increases, the structure factor of density fluctuations develops a maximum, which

  11. Correlations between the MR Diffusion-weighted Image (DWI) and the bone mineral density (BMD) as a function of the soft tissue thickness-focus on phantom and patient

    Science.gov (United States)

    Kim, Myung-Sam; Cho, Jae-Hwan; Lee, Hae-Kag; Lee, Sang-Jeong; Park, Cheol-Soo; Dong, Kyung-Rae; Park, Yong-Soon; Chung, Woon-Kwan; Lee, Jong-Woong; Kim, Ho-Sung; Kim, Eun-Hye; Kweon, Dae Cheol; Yeo, Hwa-Yeon

    2013-02-01

    In this study we used lumbar phantoms to determine if the BMD (bone mineral density) changes when only the thickness of soft tissue is increased. Second, we targeted osteoporosis patients to analyze the dependences of the changes in the SNR (signal-to-noise ratio) and the ADC (apparent diffusion coefficient) on changes in T-score. We used a bone mineral densitometer, phantoms such as an aluminum spine phantom (ASP), a Hologic spine phantom (HSP), and a European spine phantom (ESP), five sheets of acrylic panel, and a water bath to study the effects of changes in the thickness of soft tissue. First, we measured the ASP, the HSP and the ESP. For the measurement of the ASP, we filled it with water to increase the height by 0.5 cm starting from the baseline height. We then did three measurements for each height. For the measurements of the HSP and the ESP, we placed an acrylic panel on the phantom and then did three measurements at each height. We used the ASP to calculate the degree of precision of the standard mode and the thick mode at the maximum height of the water bath. To assess the degree of precision in the measurements of the three types of phantoms, we calculated precision errors and analyzed the correlation between the change in the thickness of soft tissue and the variables of the BMD. Using DWIs (diffusion weighted images), we targeted 30 healthy persons without osteoporosis and 30 patients with a finding of osteoporosis and measured the T-scores for the L1 — L4 (lumbar spine) segments of by the spine using the dual-energy X-ray absorptiometry (DXA) before classifying the measurement at each part of the spine as osteopenia or osteoporosis. We measured the signal intensity on all four parts of L1-L4 in the DWIs obtained using a 1.5T MR scanner and measured the ADC in the ADC map image. We compared changes in the SNR and the ADC for each group. The study results confirmed that an increase in the thickness of the soft tissue had a significant correlation

  12. Density games.

    Science.gov (United States)

    Novak, Sebastian; Chatterjee, Krishnendu; Nowak, Martin A

    2013-10-07

    The basic idea of evolutionary game theory is that payoff determines reproductive rate. Successful individuals have a higher payoff and produce more offspring. But in evolutionary and ecological situations there is not only reproductive rate but also carrying capacity. Individuals may differ in their exposure to density limiting effects. Here we explore an alternative approach to evolutionary game theory by assuming that the payoff from the game determines the carrying capacity of individual phenotypes. Successful strategies are less affected by density limitation (crowding) and reach higher equilibrium abundance. We demonstrate similarities and differences between our framework and the standard replicator equation. Our equation is defined on the positive orthant, instead of the simplex, but has the same equilibrium points as the replicator equation. Linear stability analysis produces the classical conditions for asymptotic stability of pure strategies, but the stability properties of internal equilibria can differ in the two frameworks. For example, in a two-strategy game with an internal equilibrium that is always stable under the replicator equation, the corresponding equilibrium can be unstable in the new framework resulting in a limit cycle. Copyright © 2013 The Authors. Published by Elsevier Ltd.. All rights reserved.

  13. Correlation trends for bone mineral density in Mexican women: evidence of familiar predisposition Tendencias de correlación para la densidad mineral ósea en mujeres mexicanas: pruebas de predisposición familiar

    Directory of Open Access Journals (Sweden)

    Eduardo Lazcano-Ponce

    2009-01-01

    Full Text Available OBJECTIVE: Genetic factors determine bone mineral density (BMD and peak bone density between 20 and 30 years of age, as well as bone mineral loss after menopause. BMD is a predictor of fractures due to osteoporosis and the impact of genetic factors on osteoporosis. The variation in BMD for each individual is determined by an underlying genetic structure, common genetic effects, particularly with respect to compact bones as compared to those that are primarily trabecular. This article presents the correlation of BMD by anatomical site among different samples of Mexican grandmothers, mothers and granddaughters of mixed race. MATERIAL AND METHODS: The present analysis was performed of healthy employees and their healthy relatives from three different health and academic institutions: the Instituto Mexicano del Seguro Social and the Instituto Nacional de Salud Pública, both located in Cuernavaca, Morelos, as well as the Universidad Autónoma del Estado de México. We selected family-related female participants in order to obtain pairs of mothers and daughters and, whenever possible, grandmother-mother-daughter groups. We were able to match 591 mother-daughter pairs for analysis. Additionally, we were able to include grandmothers to create grandmother-mother-daughter triads for further analysis. Bone density measurements were performed of the non-dominant proximal femur, the lumbar spine (L1-L4 and the whole body using a dual X-ray absorptiometry (DXA Lunar DPX NT instrument. RESULTS: This study included 591 granddaughters, 591 mothers and 69 grandmothers; mean ages were 20, 47 and 72 years old, respectively. A close relationship existed with respect to body mass index (BMI between mothers and grandmothers (27.9 vs. 27.3. The largest proportion of body fat mass was observed in the group of mothers (28.5%, but was also high in grandmothers (25.7% and granddaughters (21.1%. The percentage of lean body mass was similar among the three family groups

  14. Correlation trends for bone mineral density in Mexican women: evidence of familiar predisposition Tendencias de correlación para la densidad mineral ósea en mujeres mexicanas: pruebas de predisposición familiar

    OpenAIRE

    Eduardo Lazcano-Ponce; Juan Tamayo; Rodrigo Díaz; Ana I. Burguete; Jorge Salmerón

    2009-01-01

    OBJECTIVE: Genetic factors determine bone mineral density (BMD) and peak bone density between 20 and 30 years of age, as well as bone mineral loss after menopause. BMD is a predictor of fractures due to osteoporosis and the impact of genetic factors on osteoporosis. The variation in BMD for each individual is determined by an underlying genetic structure, common genetic effects, particularly with respect to compact bones as compared to those that are primarily trabecular. This article present...

  15. Measurement and correlation of the (p, ρ, T) relation of liquid cyclohexane, toluene, and ethanol in the temperature range from 233.15 K to 473.15 K at pressures up to 30 MPa for use as density reference liquids

    International Nuclear Information System (INIS)

    Sommer, D.; Kleinrahm, R.; Span, R.; Wagner, W.

    2011-01-01

    Comprehensive (p, ρ, T) measurements on cyclohexane, toluene, and ethanol were carried out in the homogeneous liquid phase for temperatures from 233.15 K to 473.15 K at pressures up to 30 MPa. The measurements were performed by using an accurate single-sinker densimeter based on the Archimedes' buoyancy principle. The total uncertainty of the measurements in density was estimated to be 0.015% (level of confidence 95%). Based on the experimental results, accurate correlation equations for the density of the three liquids have been established; their uncertainty is 0.020%. Comparisons with previous results of other experimentalists and with values calculated from current equations of state are presented. In this context it is also shown that the density of a liquid can vary slightly depending on the batch of the liquid used for the measurements. The purpose of this work was to provide accurate correlation equations for the densities of the three selected liquids so that these liquids can be used as density reference liquids for the calibration of densimeters and, in particular, for the calibration of vibrating-tube densimeters.

  16. Multicomponent density functional theory embedding formulation.

    Science.gov (United States)

    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.

  17. Produtividade da soja correlacionada com a porosidade e a densidade de um Latossolo Vermelho do cerrado brasileiro Soybean yield correlated with the porosity and the density of a red Latosol of the Brazilian Savanna

    Directory of Open Access Journals (Sweden)

    Marcelo Andreotti

    2010-03-01

    Full Text Available No ano agrícola de 2004/05, na Fazenda Experimental da FE/Unesp-Campus de Ilha Solteira, localizada no Município de Selvíria, Mato Grosso do Sul - (MS, foram estudadas a variabilidade e a dependência espacial entre a macroporosidade (MA, a microporosidade (MI, a porosidade total (PT e a densidade do solo (DS, em três profundidades, com a produtividade da soja (PG, em sistema plantio direto, sobre um Latossolo Vermelho distroférrico. O objetivo foi pesquisar a variabilidade e as correlações lineares e espaciais entre os atributos da planta e do solo, visando a selecionar um indicador da qualidade física do solo para a produtividade da soja. Foi instalada a malha geoestatística, para a coleta de dados do solo e da planta, contendo 124 pontos amostrais, numa área de 4.000m². A correlação linear entre a produtividade de grãos de soja com os atributos do solo estudados foi baixa. Houve correlação espacial direta entre a PG e a MA nas camadas de zero-0,10m e 0,10-0,20m. A macroporosidade do solo (MA1, avaliada na camada de zero-0,10m, apresentou-se como o melhor indicador da qualidade física do solo quando destinada à avaliação da produtividade de soja, nas condições de plantio direto, em solo de cerrado.The variability and the spatial dependence attributes of the following plant and soil: a the soybean yield (SY in no-tillage and irrigated, b the macroporosity (MA, c microporosity (MI, d total porosity (TP, e and bulk density (BD, in depths of 1 (0-0.10m, 2 (0.10-0.20m and 3 (0.20-0.30 m, in a Red Latosol of the Engineering college of the São Paulo State University (FE/UNESP in the Ilha Solteira campus, located in Selvíria County, Mato Grosso do Sul state, Brazil, were analyzed in the agricultural year of 2004/05. The main goal was to study the variability and the linear and spatial correlations among the attributes (plant and soil, aiming to select an index of soil physical quality with good capacity to represent the soybean

  18. Spectral analysis by correlation

    International Nuclear Information System (INIS)

    Fauque, J.M.; Berthier, D.; Max, J.; Bonnet, G.

    1969-01-01

    The spectral density of a signal, which represents its power distribution along the frequency axis, is a function which is of great importance, finding many uses in all fields concerned with the processing of the signal (process identification, vibrational analysis, etc...). Amongst all the possible methods for calculating this function, the correlation method (correlation function calculation + Fourier transformation) is the most promising, mainly because of its simplicity and of the results it yields. The study carried out here will lead to the construction of an apparatus which, coupled with a correlator, will constitute a set of equipment for spectral analysis in real time covering the frequency range 0 to 5 MHz. (author) [fr

  19. Nuclear symmetry energy in density dependent hadronic models

    International Nuclear Information System (INIS)

    Haddad, S.

    2008-12-01

    The density dependence of the symmetry energy and the correlation between parameters of the symmetry energy and the neutron skin thickness in the nucleus 208 Pb are investigated in relativistic Hadronic models. The dependency of the symmetry energy on density is linear around saturation density. Correlation exists between the neutron skin thickness in the nucleus 208 Pb and the value of the nuclear symmetry energy at saturation density, but not with the slope of the symmetry energy at saturation density. (author)

  20. Density functional theory

    International Nuclear Information System (INIS)

    Freyss, M.

    2015-01-01

    This chapter gives an introduction to first-principles electronic structure calculations based on the density functional theory (DFT). Electronic structure calculations have a crucial importance in the multi-scale modelling scheme of materials: not only do they enable one to accurately determine physical and chemical properties of materials, they also provide data for the adjustment of parameters (or potentials) in higher-scale methods such as classical molecular dynamics, kinetic Monte Carlo, cluster dynamics, etc. Most of the properties of a solid depend on the behaviour of its electrons, and in order to model or predict them it is necessary to have an accurate method to compute the electronic structure. DFT is based on quantum theory and does not make use of any adjustable or empirical parameter: the only input data are the atomic number of the constituent atoms and some initial structural information. The complicated many-body problem of interacting electrons is replaced by an equivalent single electron problem, in which each electron is moving in an effective potential. DFT has been successfully applied to the determination of structural or dynamical properties (lattice structure, charge density, magnetisation, phonon spectra, etc.) of a wide variety of solids. Its efficiency was acknowledged by the attribution of the Nobel Prize in Chemistry in 1998 to one of its authors, Walter Kohn. A particular attention is given in this chapter to the ability of DFT to model the physical properties of nuclear materials such as actinide compounds. The specificities of the 5f electrons of actinides will be presented, i.e., their more or less high degree of localisation around the nuclei and correlations. The limitations of the DFT to treat the strong 5f correlations are one of the main issues for the DFT modelling of nuclear fuels. Various methods that exist to better treat strongly correlated materials will finally be presented. (author)

  1. Multiconfiguration Pair-Density Functional Theory.

    Science.gov (United States)

    Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

    2014-09-09

    We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

  2. Spatial correlations in compressible granular flows

    OpenAIRE

    Van Noije, T. P. C.; Ernst, M. H.; Brito López, Ricardo

    1998-01-01

    The clustering instability in freely evolving granular fluids manifests itself in the density-density correlation function and structure factor. These functions are calculated from fluctuating hydrodynamics. As time increases, the structure factor of density fluctuations develops a maximum, which shifts to smaller wave numbers (growing correlation length). Furthermore, the inclusion of longitudinal velocity fluctuations changes long-range correlations in the flow field qualitatively and exten...

  3. Effects of plantation density on wood density and anatomical properties of red pine (Pinus resinosa Ait.)

    Science.gov (United States)

    J. Y. Zhu; C. Tim Scott; Karen L. Scallon; Gary C. Myers

    2007-01-01

    This study demonstrated that average ring width (or average annual radial growth rate) is a reliable parameter to quantify the effects of tree plantation density (growth suppression) on wood density and tracheid anatomical properties. The average ring width successfully correlated wood density and tracheid anatomical properties of red pines (Pinus resinosa Ait.) from a...

  4. Collisional redistribution of radiation. II - The effects of degeneracy on the equations of motion for the density matrix. III - The equation of motion for the correlation function and the scattered spectrum

    Science.gov (United States)

    Burnett, K.; Cooper, J.

    1980-01-01

    The effect of correlations between an absorber atom and perturbers in the binary-collision approximation are applied to degenerate atomic systems. A generalized absorption profile which specifies the final state of the atom after an absorption event is related to the total intensities of Rayleigh scattering and fluorescence from the atom. It is suggested that additional dynamical information to that obtainable from ordinary absorption experiments is required in order to describe redistributed atomic radiation. The scattering of monochromatic radiation by a degenerate atom is computed in a binary-collision approximation; an equation of motion is derived for the correlation function which is valid outside the quantum-regression regime. Solutions are given for the weak-field conditions in terms of generalized absorption and emission profiles that depend on the indices of the atomic multipoles.

  5. Measurement of vertebral bone marrow lipid profile at 1.5-T proton magnetic resonance spectroscopy and bone mineral density at dual-energy X-ray absorptiometry: correlation in a swine model

    International Nuclear Information System (INIS)

    Di Leo, Giovanni; Fina, Laura; Bandirali, Michele; Messina, Carmelo; Sardanelli, Francesco

    2014-01-01

    Bone marrow is mainly composed of red (hematopoietic) and yellow (fatty) components. Soon after the birth there is a physiological conversion of the bone marrow from red to yellow, so that the percentage of hematopoietic cells and adipocytes changes with aging. Although bone marrow adipogenesis is a physiologic process involving all mammals, recent studies showed an accelerated marrow adipogenesis associated with several chronic conditions, including osteoporosis [4] and diabetes mellitus. Moreover, this increased marrow fat is accompanied by a decrease in bone density. Marrow fat is therefore increasingly believed to influence the bone microenvironment. Diagnostic tools for quantitative measurement of bone marrow fat and bone mineral density (BMD) include proton magnetic resonance spectroscopy (MRS) and dual-energy Xray absorptiometry (DXA), respectively. Using MRS, an inverse relationship between vertebral bone marrow fat content and lumbar BMD has been demonstrated in patients affected with osteoporosis or with diabetes mellitus. In most studies, a quite standard MRS sequence has been used, with short echo times (TE) for the measurement of the bulk methylene. In this study we sought to optimize the MRS sequence in order to try to measure other fat components of the vertebral bone marrow at 1.5 T. For this purpose, we used an animal model that allowed long acquisition times and repeated measures. Moreover, we aimed at estimating in this model the relationship between vertebral bone marrow fat content at proton MRS and BMD at DXA.

  6. Measurement of vertebral bone marrow lipid profile at 1.5-T proton magnetic resonance spectroscopy and bone mineral density at dual-energy X-ray absorptiometry: correlation in a swine model

    Energy Technology Data Exchange (ETDEWEB)

    Di Leo, Giovanni; Fina, Laura [IRCCS Policlinico San Donato, Unita di Radiologia, San Donato Milanese (Italy); Bandirali, Michele; Messina, Carmelo [Universita degli Studi di Milano, Scuola di Specializzazione in Radiodiagnostica, Milan (Italy); Sardanelli, Francesco [IRCCS Policlinico San Donato, Unita di Radiologia, San Donato Milanese (Italy); Universita degli Studi di Milano, Dipartimento di Scienze Biomediche per la Salute, San Donato Milanese (Italy)

    2014-08-15

    Bone marrow is mainly composed of red (hematopoietic) and yellow (fatty) components. Soon after the birth there is a physiological conversion of the bone marrow from red to yellow, so that the percentage of hematopoietic cells and adipocytes changes with aging. Although bone marrow adipogenesis is a physiologic process involving all mammals, recent studies showed an accelerated marrow adipogenesis associated with several chronic conditions, including osteoporosis [4] and diabetes mellitus. Moreover, this increased marrow fat is accompanied by a decrease in bone density. Marrow fat is therefore increasingly believed to influence the bone microenvironment. Diagnostic tools for quantitative measurement of bone marrow fat and bone mineral density (BMD) include proton magnetic resonance spectroscopy (MRS) and dual-energy Xray absorptiometry (DXA), respectively. Using MRS, an inverse relationship between vertebral bone marrow fat content and lumbar BMD has been demonstrated in patients affected with osteoporosis or with diabetes mellitus. In most studies, a quite standard MRS sequence has been used, with short echo times (TE) for the measurement of the bulk methylene. In this study we sought to optimize the MRS sequence in order to try to measure other fat components of the vertebral bone marrow at 1.5 T. For this purpose, we used an animal model that allowed long acquisition times and repeated measures. Moreover, we aimed at estimating in this model the relationship between vertebral bone marrow fat content at proton MRS and BMD at DXA.

  7. Density functional theory in quantum chemistry

    CERN Document Server

    Tsuneda, Takao

    2014-01-01

    This book examines density functional theory based on the foundation of quantum chemistry. Unconventional in approach, it reviews basic concepts, then describes the physical meanings of state-of-the-art exchange-correlation functionals and their corrections.

  8. Electronic Correlation Strength of Pu

    DEFF Research Database (Denmark)

    Svane, A.; C. Albers, R.; E. Christensen, N.

    2013-01-01

    A new electronic quantity, the correlation strength, is defined as a necessary step for understanding the properties and trends in strongly correlated electronic materials. As a test case, this is applied to the different phases of elemental Pu. Within the GW approximation we have surprisingly...... found a "universal" scaling relationship, where the f-electron bandwidth reduction due to correlation effects is shown to depend only upon the local density approximation (LDA) bandwidth and is otherwise independent of crystal structure and lattice constant....

  9. Score Correlation

    Czech Academy of Sciences Publication Activity Database

    Fabián, Zdeněk

    2010-01-01

    Roč. 20, č. 6 (2010), s. 793-798 ISSN 1210-0552 R&D Projects: GA ČR GA205/09/1079 Institutional research plan: CEZ:AV0Z10300504 Keywords : score function * correlation * rank correlation coefficient * heavy tails Subject RIV: BB - Applied Statistics, Operational Research Impact factor: 0.511, year: 2010

  10. Laboratory Density Functionals

    OpenAIRE

    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.

  11. Density heterogeneity of the cratonic lithosphere

    DEFF Research Database (Denmark)

    Cherepanova, Yulia; Artemieva, Irina

    2015-01-01

    correlation between mantle density variations and the tectonic setting. Three types of cratonic mantle are recognized from mantle density anomalies. 'Pristine' cratonic regions not sampled by kimberlites have the strongest depletion with density deficit of 1.8-3.0% (and SPT density of 3.29-3.33 t/m3...... variations in the isopycnic state, correlated with mantle depletion and best achieved for the Anabar Shield region and other intracratonic domains with a strongly depleted mantle. A comparison of synthetic Mg# for the bulk lithospheric mantle calculated from density with Mg# from petrological studies...... of peridotite xenoliths from the Siberian kimberlites suggests that melt migration may produce local patches of metasomatic material in the overall depleted mantle....

  12. Concrete density estimation by rebound hammer method

    Energy Technology Data Exchange (ETDEWEB)

    Ismail, Mohamad Pauzi bin, E-mail: pauzi@nm.gov.my; Masenwat, Noor Azreen bin; Sani, Suhairy bin; Mohd, Shukri [NDT Group, Nuclear Malaysia, Bangi, Kajang, Selangor (Malaysia); Jefri, Muhamad Hafizie Bin; Abdullah, Mahadzir Bin [Material Technology Program, Faculty of Applied Sciences, UiTM, Shah Alam, Selangor (Malaysia); Isa, Nasharuddin bin; Mahmud, Mohamad Haniza bin [Pusat Penyelidikan Mineral, Jabatan Mineral dan Geosains, Ipoh, Perak (Malaysia)

    2016-01-22

    Concrete is the most common and cheap material for radiation shielding. Compressive strength is the main parameter checked for determining concrete quality. However, for shielding purposes density is the parameter that needs to be considered. X- and -gamma radiations are effectively absorbed by a material with high atomic number and high density such as concrete. The high strength normally implies to higher density in concrete but this is not always true. This paper explains and discusses the correlation between rebound hammer testing and density for concrete containing hematite aggregates. A comparison is also made with normal concrete i.e. concrete containing crushed granite.

  13. Snow density climatology across the former USSR

    Science.gov (United States)

    Zhong, X.; Zhang, T.; Wang, K.

    2014-04-01

    Snow density is one of the basic properties used to describe snow cover characteristics, and it is a key factor for linking snow depth and snow water equivalent, which are critical for water resources assessment and modeling inputs. In this study, we used long-term data from ground-based measurements to investigate snow density (bulk density) climatology and its spatiotemporal variations across the former Soviet Union (USSR) from 1966 to 2008. The results showed that the long-term monthly mean snow density was approximately 0.22 ± 0.05 g cm-3 over the study area. The maximum and minimum monthly mean snow density was about 0.33 g cm-3 in June, and 0.14 g cm-3 in October, respectively. Maritime and ephemeral snow had the highest monthly mean snow density, while taiga snow had the lowest. The higher values of monthly snow density were mainly located in the European regions of the former USSR, on the coast of Arctic Russia, and the Kamchatka Peninsula, while the lower snow density occurred in central Siberia. Significant increasing trends of snow density from September through June of the next year were observed, however, the rate of the increase varied with different snow classes. The long-term (1966-2008) monthly and annual mean snow densities had significant decreasing trends, especially during the autumn months. Spatially, significant positive trends in monthly mean snow density lay in the southwestern areas of the former USSR in November and December and gradually expanded in Russia from February through April. Significant negative trends mainly lay in the European Russia and the southern Russia. There was a high correlation of snow density with elevation for tundra snow and snow density was highly correlated with latitude for prairie snow.

  14. Dineutron correlations in nuclear surface

    CERN Document Server

    Kanada-En’yo, Y; Suhara, T; Schuck, P

    2010-01-01

    Two-neutron correlation in quasi two-dimensional (2D) neutron matter is studied by means of the BCS theory to understand formation of nn pairs in nuclear surface of neutron-rich nuclei. The spin-zero nn pair correlation in low density neutron systems confined in an infinite slab is investigated in a simplified model that neutron motion of one direction is frozen. It is found that, when the slab is thin enough, the nn pairing gap enhances and the size shrinking of nn Cooper pair occurs at finite low-density region in the quasi-2D system.

  15. Correlação linear e espacial entre produtividade de Brachiaria brizantha, densidade do solo e porosidade total em função do sistema de manejo do solo Linear and spatial correlations among forage yield, bulk density and total porosity in function of soil management system

    Directory of Open Access Journals (Sweden)

    Edney L. da Vitória

    2012-10-01

    experiment lead in the second semester of 2009, in Santa Teresa County, state of Espírito Santo, Brazil. The purpose of the study was to evaluate the variability, and linear and spatial correlations among the attributes (plant and soil in order to identify an indicator of soil physical quality for corn forage productivity. A geostatistical grid was installed to collect soil and plant data, with 99 sample points, in each soil management system. The studied attributes did not vary randomly and the variability was medium to low, with well defined patterns. The spatial range varied between 20.3 and 24.2 m. On the other hand, the linear correlations between the forage productivity with the soil attributes were low due to the high data number. The comments of better correlation for productivity, was the bulk density in the depth of 0.0 - 0.15 independently of the soil management system, indicating that the productivity and the density of the soil are inversely proportional. Thus, the bulk density in the 0.0 - 0.15 m soil layer proved to be a satisfactory index of the soil physical quality regarding to forage yield.

  16. Crowding and Density

    Science.gov (United States)

    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…

  17. Density Functional Theory

    Indian Academy of Sciences (India)

    (1) The total energy of an electron system in an external potential is a unique functional of the total electron density; and. (2)The density that minimizes the energy is the ground-state density, and this minimum energy is the ground-state energy of the system.

  18. Elasticity and Density of Paleozoic Shales from Bornholm

    DEFF Research Database (Denmark)

    Fabricius, Ida Lykke; Haugwitz, C.; Larsen, Pernille Birkelund

    2017-01-01

    Darcy. We found that solid density and elastic stiffness parameters only vary insignificantly with solid composition, when TOC is lower than 5%, but that mass density and TOC are correlated when TOC is higher than 5%. A similar correlation was not seen for TOC and Sonic logging data. A reason can...

  19. Oscillations of the static meson fields at finite baryon density

    International Nuclear Information System (INIS)

    Florkowski, W.; Friman, B.; Technische Hochschule Darmstadt

    1996-04-01

    The spatial dependence of static meson correlation functions at finite baryon density is studied in the Nambu-Jona-Lasinio model. In contrast to the finite temperature case, we find that the correlation functions at finite density are not screened but exhibit long-range oscillations. The observed phenomenon is analogous to the Friedel oscillations in a degenerate electron gas. (orig.)

  20. Electron densities in planetary nebulae

    International Nuclear Information System (INIS)

    Stanghellini, L.; Kaler, J.B.

    1989-01-01

    Electron densities for 146 planetary nebulae have been obtained for analyzing a large sample of forbidden lines by interpolating theoretical curves obtained from solutions of the five-level atoms using up-to-date collision strengths and transition probabilities. Electron temperatures were derived from forbidden N II and/or forbidden O III lines or were estimated from the He II 4686 A line strengths. The forbidden O II densities are generally lower than those from forbidden Cl III by an average factor of 0.65. For data sets in which forbidden O II and forbidden S II were observed in common, the forbidden O II values drop to 0.84 that of the forbidden S II, implying that the outermost parts of the nebulae might have elevated densities. The forbidden Cl II and forbidden Ar IV densities show the best correlation, especially where they have been obtained from common data sets. The data give results within 30 percent of one another, assuming homogeneous nebulae. 106 refs

  1. Correlations in charged bosons systems

    International Nuclear Information System (INIS)

    Almeida Caparica, A. de.

    1985-02-01

    The two and three-dimensional charge Bose gas have been studied. In the bidimensional case two different types of interaction were considered: l/r and l n(r). The method of self-consistent-field was applied to these systems, which takes into account the short range correlations between the bosons through a local-field correction. By using self-consistent numerical calculations, the structure factor S(k → ) was determined. The pair-correlation function, the ground-state energy, the pressure of the gas and the spectrum of elementary excitations were obtained from S (k → ). The screening density induced by a fixed charged impurity was calculated. In the high-density limit our calculations reproduce the results given by Bogoliubov's perturbation theory. In the intermediate-density region, corresponding to the strongly coupled systems, the results are in very good agreement with calculations based on HNC approximation as well as Monte Carlo method. The results are compared in several situations with RPA results showing that the self-consistent method is much more accurate. The two-dimensional systems showed to be more correlated than the three-dimensional systems showed to be more correlated than the three-dimensional one; the gas with interaction l/r is also more correlated than the logarithmic one at high densities, but it begins to be less correlated than this one in the low-density region. The thermodynamic functions of the two and three-dimensional systems at finite temperatures near absolute zero are calculated based upon the gas excitation spectra at zero temperature. (author)

  2. The concept of correlated density and its application

    Czech Academy of Sciences Publication Activity Database

    Morawetz, K.; Lipavský, Pavel; Koláček, Jan; Brandt, E. H.; Schreiber, M.

    2007-01-01

    Roč. 21, 13-14 (2007), s. 2348-2361 ISSN 0217-9792 Institutional research plan: CEZ:AV0Z10100521 Keywords : Fermi liquid theory * superconductivity * Bernoulli potential Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.647, year: 2007

  3. High-density limit of quantum chromodynamics

    International Nuclear Information System (INIS)

    Alvarez, E.

    1983-01-01

    By means of a formal expansion of the partition function presumably valid at large baryon densities, the propagator of the quarks is expressed in terms of the gluon propagator. This result is interpreted as implying that correlations between quarks and gluons are unimportant at high enough density, so that a kind of mean-field approximation gives a very accurate description of the physical system

  4. 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....

  5. Correlation spectrometer

    Science.gov (United States)

    Sinclair, Michael B [Albuquerque, NM; Pfeifer, Kent B [Los Lunas, NM; Flemming, Jeb H [Albuquerque, NM; Jones, Gary D [Tijeras, NM; Tigges, Chris P [Albuquerque, NM

    2010-04-13

    A correlation spectrometer can detect a large number of gaseous compounds, or chemical species, with a species-specific mask wheel. In this mode, the spectrometer is optimized for the direct measurement of individual target compounds. Additionally, the spectrometer can measure the transmission spectrum from a given sample of gas. In this mode, infrared light is passed through a gas sample and the infrared transmission signature of the gasses present is recorded and measured using Hadamard encoding techniques. The spectrometer can detect the transmission or emission spectra in any system where multiple species are present in a generally known volume.

  6. A SURVEY OF CORONAL CAVITY DENSITY PROFILES

    International Nuclear Information System (INIS)

    Fuller, J.; Gibson, S. E.

    2009-01-01

    Coronal cavities are common features of the solar corona that appear as darkened regions at the base of coronal helmet streamers in coronagraph images. Their darkened appearance indicates that they are regions of lowered density embedded within the comparatively higher density helmet streamer. Despite interfering projection effects of the surrounding helmet streamer (which we refer to as the cavity rim), Fuller et al. have shown that under certain conditions it is possible to use a Van de Hulst inversion of white-light polarized brightness (pB) data to calculate the electron density of both the cavity and cavity rim plasma. In this article, we apply minor modifications to the methods of Fuller et al. in order to improve the accuracy and versatility of the inversion process, and use the new methods to calculate density profiles for both the cavity and cavity rim in 24 cavity systems. We also examine trends in cavity morphology and how departures from the model geometry affect our density calculations. The density calculations reveal that in all 24 cases the cavity plasma has a flatter density profile than the plasma of the cavity rim, meaning that the cavity has a larger density depletion at low altitudes than it does at high altitudes. We find that the mean cavity density is over four times greater than that of a coronal hole at an altitude of 1.2 R sun and that every cavity in the sample is over twice as dense as a coronal hole at this altitude. Furthermore, we find that different cavity systems near solar maximum span a greater range in density at 1.2 R sun than do cavity systems near solar minimum, with a slight trend toward higher densities for systems nearer to solar maximum. Finally, we found no significant correlation of cavity density properties with cavity height-indeed, cavities show remarkably similar density depletions-except for the two smallest cavities that show significantly greater depletion.

  7. Correlation Dimension Estimation for Classification

    Czech Academy of Sciences Publication Activity Database

    Jiřina, Marcel; Jiřina jr., M.

    2006-01-01

    Roč. 1, č. 3 (2006), s. 547-557 ISSN 1895-8648 R&D Projects: GA MŠk(CZ) 1M0567 Institutional research plan: CEZ:AV0Z10300504 Keywords : correlation dimension * probability density estimation * classification * UCI MLR Subject RIV: BA - General Mathematics

  8. Central depression in nucleonic densities: Trend analysis in the nuclear density functional theory approach

    Science.gov (United States)

    Schuetrumpf, B.; Nazarewicz, W.; Reinhard, P.-G.

    2017-08-01

    Background: The central depression of nucleonic density, i.e., a reduction of density in the nuclear interior, has been attributed to many factors. For instance, bubble structures in superheavy nuclei are believed to be due to the electrostatic repulsion. In light nuclei, the mechanism behind the density reduction in the interior has been discussed in terms of shell effects associated with occupations of s orbits. Purpose: The main objective of this work is to reveal mechanisms behind the formation of central depression in nucleonic densities in light and heavy nuclei. To this end, we introduce several measures of the internal nucleonic density. Through the statistical analysis, we study the information content of these measures with respect to nuclear matter properties. Method: We apply nuclear density functional theory with Skyrme functionals. Using the statistical tools of linear least square regression, we inspect correlations between various measures of central depression and model parameters, including nuclear matter properties. We study bivariate correlations with selected quantities as well as multiple correlations with groups of parameters. Detailed correlation analysis is carried out for 34Si for which a bubble structure has been reported recently, 48Ca, and N =82 , 126, and 184 isotonic chains. Results: We show that the central depression in medium-mass nuclei is very sensitive to shell effects, whereas for superheavy systems it is firmly driven by the electrostatic repulsion. An appreciable semibubble structure in proton density is predicted for 294Og, which is currently the heaviest nucleus known experimentally. Conclusion: Our correlation analysis reveals that the central density indicators in nuclei below 208Pb carry little information on parameters of nuclear matter; they are predominantly driven by shell structure. On the other hand, in the superheavy nuclei there exists a clear relationship between the central nucleonic density and symmetry energy.

  9. Density dependence of the nuclear energy-density functional

    Science.gov (United States)

    Papakonstantinou, Panagiota; Park, Tae-Sun; Lim, Yeunhwan; Hyun, Chang Ho

    2018-01-01

    Background: The explicit density dependence in the coupling coefficients entering the nonrelativistic nuclear energy-density functional (EDF) is understood to encode effects of three-nucleon forces and dynamical correlations. The necessity for the density-dependent coupling coefficients to assume the form of a preferably small fractional power of the density ρ is empirical and the power is often chosen arbitrarily. Consequently, precision-oriented parametrizations risk overfitting in the regime of saturation and extrapolations in dilute or dense matter may lose predictive power. Purpose: Beginning with the observation that the Fermi momentum kF, i.e., the cubic root of the density, is a key variable in the description of Fermi systems, we first wish to examine if a power hierarchy in a kF expansion can be inferred from the properties of homogeneous matter in a domain of densities, which is relevant for nuclear structure and neutron stars. For subsequent applications we want to determine a functional that is of good quality but not overtrained. Method: For the EDF, we fit systematically polynomial and other functions of ρ1 /3 to existing microscopic, variational calculations of the energy of symmetric and pure neutron matter (pseudodata) and analyze the behavior of the fits. We select a form and a set of parameters, which we found robust, and examine the parameters' naturalness and the quality of resulting extrapolations. Results: A statistical analysis confirms that low-order terms such as ρ1 /3 and ρ2 /3 are the most relevant ones in the nuclear EDF beyond lowest order. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one density-dependent term in nonrelativistic EDFs. The functional we propose easily accommodates known or adopted properties of nuclear matter near saturation. More importantly, upon extrapolation to dilute or asymmetric matter, it reproduces a range of existing microscopic

  10. [Population density of Eucalyptus urophylla plantation].

    Science.gov (United States)

    Huang, B; Lu, C

    2000-02-01

    This paper dealt with the relationships and correlation models of the population density of 5.6 years old Eucalyptus urophylla plantation with its crown width, diamter at breast height(DBH), tree height, individual standing volume, stand volume, wood properties and survital rate. The results showed that the population density remarkably affected DBH, individual standing volume, crown width, live branch height, stand volume and wood fiber width; but not affect tree height, basic density of wood, and length of wood fibers. It had a positive relationship with stand volume, live branch height and wood fibers width, and a negative relationship with DBH, individual standing volume and crown width. In addition, E. urophylla had a wide range of reasonable density. For short-rotation puplwoods, the optimum planting density of E. urophylla is 2000 individuals per hectare.

  11. Density limits in Tokamaks

    International Nuclear Information System (INIS)

    Tendler, M.

    1984-06-01

    The energy loss from a tokamak plasma due to neutral hydrogen radiation and recycling is of great importance for the energy balance at the periphery. It is shown that the requirement for thermal equilibrium implies a constraint on the maximum attainable edge density. The relation to other density limits is discussed. The average plasma density is shown to be a strong function of the refuelling deposition profile. (author)

  12. Why Density Dependent Propulsion?

    Science.gov (United States)

    Robertson, Glen A.

    2011-01-01

    In 2004 Khoury and Weltman produced a density dependent cosmology theory they call the Chameleon, as at its nature, it is hidden within known physics. The Chameleon theory has implications to dark matter/energy with universe acceleration properties, which implies a new force mechanism with ties to the far and local density environment. In this paper, the Chameleon Density Model is discussed in terms of propulsion toward new propellant-less engineering methods.

  13. Nuclear Level Densities

    International Nuclear Information System (INIS)

    Grimes, S.M.

    2005-01-01

    Recent research in the area of nuclear level densities is reviewed. The current interest in nuclear astrophysics and in structure of nuclei off of the line of stability has led to the development of radioactive beam facilities with larger machines currently being planned. Nuclear level densities for the systems used to produce the radioactive beams influence substantially the production rates of these beams. The modification of level-density parameters near the drip lines would also affect nucleosynthesis rates and abundances

  14. Towards predicting wading bird densities from predicted prey densities in a post-barrage Severn estuary

    International Nuclear Information System (INIS)

    Goss-Custard, J.D.; McGrorty, S.; Clarke, R.T.; Pearson, B.; Rispin, W.E.; Durell, S.E.A. le V. dit; Rose, R.J.; Warwick, R.M.; Kirby, R.

    1991-01-01

    A winter survey of seven species of wading birds in six estuaries in south-west England was made to develop a method for predicting bird densities should a tidal power barrage be built on the Severn estuary. Within most estuaries, bird densities correlated with the densities of widely taken prey species. A barrage would substantially reduce the area of intertidal flats available at low water for the birds to feed but the invertebrate density could increase in the generally more benign post-barrage environmental conditions. Wader densities would have to increase approximately twofold to allow the same overall numbers of birds to remain post-barrage as occur on the Severn at present. Provisional estimates are given of the increases in prey density required to allow bird densities to increase by this amount. With the exception of the prey of dunlin, these fall well within the ranges of densities found in other estuaries, and so could in principle be attained in the post-barrage Severn. An attempt was made to derive equations with which to predict post-barrage densities of invertebrates from easily measured, static environmental variables. The fact that a site was in the Severn had a significant additional effect on invertebrate density in seven cases. This suggests that there is a special feature of the Severn, probably one associated with its highly dynamic nature. This factor must be identified if the post-barrage densities of invertebrates are to be successful predicted. (author)

  15. Quantitative assessment of breast density: comparison of different methods

    International Nuclear Information System (INIS)

    Qin Naishan; Guo Li; Dang Yi; Song Luxin; Wang Xiaoying

    2011-01-01

    Objective: To Compare different methods of quantitative breast density measurement. Methods: The study included sixty patients who underwent both mammography and breast MRI. The breast density was computed automatically on digital mammograms with R2 workstation, Two experienced radiologists read the mammograms and assessed the breast density with Wolfe and ACR classification respectively. Fuzzy C-means clustering algorithm (FCM) was used to assess breast density on MRI. Each assessment method was repeated after 2 weeks. Spearman and Pearson correlations of inter- and intrareader and intermodality were computed for density estimates. Results: Inter- and intrareader correlation of Wolfe classification were 0.74 and 0.65, and they were 0.74 and 0.82 for ACR classification respectively. Correlation between Wolfe and ACR classification was 0.77. High interreader correlation of 0.98 and intrareader correlation of 0.96 was observed with MR FCM measurement. And the correlation between digital mammograms and MRI was high in the assessment of breast density (r=0.81, P<0.01). Conclusion: High correlation of breast density estimates on digital mammograms and MRI FCM suggested the former could be used as a simple and accurate method. (authors)

  16. Meson phase space density from interferometry

    International Nuclear Information System (INIS)

    Bertsch, G.F.

    1993-01-01

    The interferometric analysis of meson correlations a measure of the average phase space density of the mesons in the final state. The quantity is a useful indicator of the statistical properties of the systems, and it can be extracted with a minimum of model assumptions. Values obtained from recent measurements are consistent with the thermal value, but do not rule out superradiance effects

  17. Density matrix technique for groundstate calculations

    NARCIS (Netherlands)

    Croo de Jongh, du M.S.L.; Doumen, J.M.; Leeuwen, van J.M.J.

    1999-01-01

    The density matrix approach is a technique to calculate the lowest eigenvalue of a large matrix such as occurring in quantum mechanical systems. So far the method works very well for systems with a linear structure. The limitations for a planar structure, from critical correlations and from

  18. Adaptive density dependence of avian clutch size

    NARCIS (Netherlands)

    Both, C.; Tinbergen, J.M.; Visser, M.E.

    2000-01-01

    In birds, the annual mean clutch size is often negatively correlated with population density. This relationship is at least in part due to adjustment by individuals. We investigated whether this response is adaptive in two ways. First we used an optimality model to predict how optimal clutch size

  19. Density functional theory, methods, techniques, and applications

    International Nuclear Information System (INIS)

    Chretien, S.; Salahub, S.

    2001-01-01

    Important concepts of Density Functional Theory (DFT) and the different types of approximation for the exchange-correlation energy functional are presented. Applications illustrate the advantages of using DFT as a computational tool and point out some limitations as well. (authors)

  20. Air shower density spectrum

    Science.gov (United States)

    Porter, M. R.; Foster, J. M.; Hodson, A. L.; Hazen, W. E.; Hendel, A. Z.; Bull, R. M.

    Results are presented of a measurement of the differential local density spectrum of extensive air showers at sea level using 1 sq m current-limited spark chambers. The 2 cm gap, Ne/He-filled discharge chambers with 6 mm thick 'Georgia-wired' glass faces, were mounted directly on the underside of a light, uniform, sandwich-panel roof. Separate runs with different trigger requirements were made. Low density spectra according to different counting criteria are presented in a graph. Another graph shows a differential local density spectrum. The results of the measurements are compared with previous measurements

  1. Correlação linear e espacial entre a produtividade de forragem, a porosidade total e a densidade do solo de Pereira Barreto (SP Linear and spatial correlations between forage yield, total porosity and bulk density in Pereira Barreto, Brazil

    Directory of Open Access Journals (Sweden)

    Cesar Gustavo da Rocha Lima

    2007-12-01

    , plant attributes were analyzed in an irrigated fall corn crop under no-tillage besides some soil characteristics (total porosity-TP and bulk density-BD, in a Haplic Acrustox on the Fazenda Bonança (Dahma Agricultural Company in Pereira Barreto County, Sao Paulo State, Brazil (20 ° 40 ' 12 '' latitude S; 51 ° 01 '50 '' longitude W. The purpose of the study was to evaluate the variability, and linear and spatial correlations among the attributes (plant and soil in order to identify an indicator of soil physical quality for corn forage productivity (CPF . A geostatistical grid was installed to collect soil and plant data, with 125 sample points, over an area of 2.500 m². The studied attributes did not vary randomly and the variability was medium to low, with well defined patterns. The spatial range varied between 6.8 and 23.7 m. On the other hand, the linear correlations between the CPF with the soil attributes (TP and BD were low due to the high data number. BD1 and TP1 were best correlated with the CPF. However, concerning the spatial variability, the inverse correlations between CPF and BD1, as well as between BD1 and TP1 were excellent. The BD1 increased (1.45-1.64 kg dm-3 when the CPF varied from 11.653 to14.552 kg ha-1. At the sites where bulk density decreased (1.35-1.45 kg dm-3 the CPF varied from 14.552 to17.450 kg ha-1. Thus, the bulk density in the 0-0.10 m soil layer proved to be a satisfactory index of the soil physical quality regarding forage yield of fall corn.

  2. Accuracy of the Hartree-Fock and local density approximations for electron densities: a study for light atoms

    International Nuclear Information System (INIS)

    Almbladh, C.-O.; Ekenberg, U.; Pedroza, A.C.

    1983-01-01

    The authors compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Auth.)

  3. Density functional theory

    International Nuclear Information System (INIS)

    Das, M.P.

    1984-07-01

    The state of the art of the density functional formalism (DFT) is reviewed. The theory is quantum statistical in nature; its simplest version is the well-known Thomas-Fermi theory. The DFT is a powerful formalism in which one can treat the effect of interactions in inhomogeneous systems. After some introductory material, the DFT is outlined from the two basic theorems, and various generalizations of the theorems appropriate to several physical situations are pointed out. Next, various approximations to the density functionals are presented and some practical schemes, discussed; the approximations include an electron gas of almost constant density and an electron gas of slowly varying density. Then applications of DFT in various diverse areas of physics (atomic systems, plasmas, liquids, nuclear matter) are mentioned, and its strengths and weaknesses are pointed out. In conclusion, more recent developments of DFT are indicated

  4. Bone mineral density test

    Science.gov (United States)

    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, especially of ...

  5. Low Density Supersonic Decelerators

    Data.gov (United States)

    National Aeronautics and Space Administration — The Low-Density Supersonic Decelerator project will demonstrate the use of inflatable structures and advanced parachutes that operate at supersonic speeds to more...

  6. Quantum entanglement and teleportation using statistical correlations

    Indian Academy of Sciences (India)

    Administrator

    Abstract. A study of quantum teleportation using two and three-particle correlated density matrix is presented. A criterion based on standard quantum statistical correlations employed in the many-body virial expansion is used to determine the extent of entanglement for a 2N-particle system. A relation between the probability ...

  7. Acute pulmonary parenchymal densities in the adult

    International Nuclear Information System (INIS)

    Murphy, C.H.; Murphy, M.R.

    1987-01-01

    The thrust of the radiographic interpretation is to correlate the often non-specific appearance of any parenchymal density with its time-table of development, rate of change, distribution, and the patient's clinical status. Although this chapter contains separate sections on each major cause of acute pulmonary opacification, the intent of the chapter overall is their differential diagnosis. Before beginning to deal with acute pulmonary densities, it is stressed that acute densities can only be differentiated from chronic ones by reviewing preoperative or pre-existing studies. Without the baseline comparison film or reliable presumption of prior normalcy, the acuteness of a parenchymal density may not be apparent until later examinations reveal change or resolution. Also, as discussed is baseline pathology that is altered by the portable technique can be terribly confusing when attempting to evaluate a single isolated film in an acute clinical situation

  8. Density of liquid Ytterbium

    International Nuclear Information System (INIS)

    Stankus, S.V.; Basin, A.S.

    1983-01-01

    Results are presented for measurements of the density of metallic ytterbium in the liquid state and at the liquid-solid phase transition. Based on the numerical data obtained, the coefficient of thermal expansion βZ of the liquid and the density discontinuity on melting deltarho/sub m/ are calculated. The magnitudes of βZ and deltarho/sub m/ for the heavy lanthanides are compared

  9. Population Density Modeling Tool

    Science.gov (United States)

    2012-06-26

    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...information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. 1. REPORT DATE 26

  10. The local mass density

    Science.gov (United States)

    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.

  11. Superconducting correlations in Hubbard chains with correlated hopping

    Science.gov (United States)

    Arrachea, L.; Aligia, A. A.; Gagliano, E.; Hallberg, K.; Balseiro, C.

    1994-12-01

    We consider an extended one-dimensional Hubbard model in which the magnitude of the hopping between two sites for particles with given spin depends on the occupation of the states with opposite spin at both sites. Diagonalizing exactly finite-size chains, and using known results of conformal field theory we delimit the regions of parameters for which two particles bind and the pair superconducting correlation functions are the dominant ones at large distances. For Coulomb repulsion U smaller than a critical density-dependent value Uc and any density, there are ranges of the ratios of the hopping parameters for which the superconducting fluctuations dominate. At half filling, for parameters within this range, a transition from a regime with dominant superconducting correlations to an insulating state takes place as a function of U. We also study the model for parameters near a recently found exactly solvable limit in which the number of doubly occupied sites is conserved.

  12. Negative Ion Density Fronts

    International Nuclear Information System (INIS)

    Igor Kaganovich

    2000-01-01

    Negative ions tend to stratify in electronegative plasmas with hot electrons (electron temperature Te much larger than ion temperature Ti, Te > Ti ). The boundary separating a plasma containing negative ions, and a plasma, without negative ions, is usually thin, so that the negative ion density falls rapidly to zero-forming a negative ion density front. We review theoretical, experimental and numerical results giving the spatio-temporal evolution of negative ion density fronts during plasma ignition, the steady state, and extinction (afterglow). During plasma ignition, negative ion fronts are the result of the break of smooth plasma density profiles during nonlinear convection. In a steady-state plasma, the fronts are boundary layers with steepening of ion density profiles due to nonlinear convection also. But during plasma extinction, the ion fronts are of a completely different nature. Negative ions diffuse freely in the plasma core (no convection), whereas the negative ion front propagates towards the chamber walls with a nearly constant velocity. The concept of fronts turns out to be very effective in analysis of plasma density profile evolution in strongly non-isothermal plasmas

  13. Microvessel density in Prostatic Lesions : Relevance to prognosis

    Directory of Open Access Journals (Sweden)

    P Upadhyaya

    2016-03-01

    Full Text Available Background:  Angiogenesis is required for growth and metastasis of tumor tissue. Quantization of angiogenesis by calculating the microvessel density can be done in histopathology specimens with the help of immunochemistry. In this study we used anti CD 34 antibody to highlight the endothelial cells and thus calculate microvessel density. Most studies have shown a positive correlation of microvessel density with increasing pathological grade and have also shown microvessel density as an independent predictor of cancer progression and survival. The present study was to find out the microvessel density in benign and malignant lesions of prostate and also to correlate the vascularity with increasing grade of cancer.Materials and methods:  Sixty five prostatic biopsies were evaluated for microvessel density using CD34 monoclonal antibody. Comparison was done between BPH and Carcinoma Prostate. MVD was correlated with Gleason’s score, weight of specimen and increasing age of patient. Effect of prostatitis on Microvessel density was studied.Results: Microvessel density was significantly higher in carcinoma prostate than in Benign Prostatic Hyperplasia. There was positive correlation of Microvessel density with increasing Gleason’s score. Microvessel was significantly increased in patients having symptoms for more than a year and also with biopsies revealing prostatitis. However, there was no significant correlation between Microvessel density and weight of specimen or increasing age.Conclusion: Since Microvessel density was found to be significantly higher in Prostatic Carcinoma and it showed positive correlation with Gleason’s score it can be added as one of the indicators for predicting the disease outcome. 

  14. Mechanisms Affecting Population Density in Fragmented Habitat

    Directory of Open Access Journals (Sweden)

    Lutz Tischendorf

    2005-06-01

    Full Text Available We conducted a factorial simulation experiment to analyze the relative importance of movement pattern, boundary-crossing probability, and mortality in habitat and matrix on population density, and its dependency on habitat fragmentation, as well as inter-patch distance. We also examined how the initial response of a species to a fragmentation event may affect our observations of population density in post-fragmentation experiments. We found that the boundary-crossing probability from habitat to matrix, which partly determines the emigration rate, is the most important determinant for population density within habitat patches. The probability of crossing a boundary from matrix to habitat had a weaker, but positive, effect on population density. Movement behavior in habitat had a stronger effect on population density than movement behavior in matrix. Habitat fragmentation and inter-patch distance may have a positive or negative effect on population density. The direction of both effects depends on two factors. First, when the boundary-crossing probability from habitat to matrix is high, population density may decline with increasing habitat fragmentation. Conversely, for species with a high matrix-to-habitat boundary-crossing probability, population density may increase with increasing habitat fragmentation. Second, the initial distribution of individuals across the landscape: we found that habitat fragmentation and inter-patch distance were positively correlated with population density when individuals were distributed across matrix and habitat at the beginning of our simulation experiments. The direction of these relationships changed to negative when individuals were initially distributed across habitat only. Our findings imply that the speed of the initial response of organisms to habitat fragmentation events may determine the direction of observed relationships between habitat fragmentation and population density. The time scale of post

  15. Determinação da densidade mineral óssea da extremidade distal do rádio-ulna em gatos: correlação entre peso, sexo e idade Determination the bone mineral density of the distal extremity of the radius-ulna in cats: correlation between weight, sex and age

    Directory of Open Access Journals (Sweden)

    Luiz Carlos Vulcano

    2008-02-01

    Full Text Available Os valores de normalidade da densidade mineral óssea (DMO da extremidade distal de rádio-ulna em 120 gatos clinicamente saudáveis foram determinados usando-se a técnica de densitometria óptica em imagens radiográficas. Para a padronização da técnica e interpretação da DMO, foi utilizado um programa computacional especialmente desenvolvido para a medida de densidade óptica em imagens radiográficas, que contém a imagem radiográfica da extremidade distal de rádio-ulna, e uma escala de alumínio (penetrômetro, usada como referencial densitométrico, permitindo a medida da densidade mineral óssea do rádio-ulna correspondente ao valor em milímetros da escala. Os valores médios da densidade mineral óssea da extremidade distal do rádio-ulna foram de 1,98 ± 0,52mmAl para os machos e de 1,76 ± 0,41mmAl para as fêmeas. Foram observadas correlações estatisticamente significativas entre a DMO, o peso e a idade dos animais estudados (PThe normal values of bone mineral density (BMD at the distal end of the radius-ulna were established in 120 clinically healthy cats, using the technique of optical densitometry in radiographic images. The interpretation of BMD was performed using a computer software especially developed for measuring the optical density of the radiographic films, containing radiographic image of the distal extremity of the radius-ulna, and steps of an aluminum scale (penetrometer, used as a densitometric reference. This allowed the measurement of the BMD corresponding to the value in millimeters of the scale. The BMD mean values of the distal end of radius-ulna were: 1.98 ± 0.52mmAl for male and 1.76 ± 0.41 for female cats. Significant correlations were observed between BMD and weight and BMD and age (P<0.0005.

  16. Strongly correlating liquids and their isomorphs

    OpenAIRE

    Pedersen, Ulf R.; Gnan, Nicoletta; Bailey, Nicholas P.; Schröder, Thomas B.; Dyre, Jeppe C.

    2010-01-01

    This paper summarizes the properties of strongly correlating liquids, i.e., liquids with strong correlations between virial and potential energy equilibrium fluctuations at constant volume. We proceed to focus on the experimental predictions for strongly correlating glass-forming liquids. These predictions include i) density scaling, ii) isochronal superposition, iii) that there is a single function from which all frequency-dependent viscoelastic response functions may be calculated, iv) that...

  17. High Density Matter

    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.

  18. Variação, divergência e correlações genéticas entre caracteres silviculturais e densidade básica da madeira em progênies de Myracrodruon urundeuva (Engler Fr. Allem. Genetic variation, divergence and correlations among silvicultural traits and wood density in progenies of Myracrodruon urundeuva (Engler Fr. Allem.

    Directory of Open Access Journals (Sweden)

    Eduardo Luiz LONGUI

    2011-06-01

    State, genetic parameters for wood density in three radials positions (pith, intermediary and bark, the Mahalanobis distance and genetic and phenotypic correlations between growth traits (total height, stem height and diameter at breast height – DBH and wood density were estimated. The population presented high wood density (0.75 g.cm-3 and heritability (0.64 for this trait in the medulla and intermediary positions, indicating strong genetic control and the possibility of improvement by selection. The results also showed that for the studied M. urundeuva populations, the progenies 1 and 14 must be used to explore the heterotic effects because these progenies presented the highest Mahalanobis distance; in contrast, the progenies 14 and 20 presented the lowest genetic distance and thus, the breeding may be obtained for backcross. These information are important to choose adequate methods of breeding and conservations genetics.

  19. Parity effects in eigenvalue correlators, parametric and crossover ...

    Indian Academy of Sciences (India)

    Abstract. This paper summarizes some work that I have been doing on eigenvalue correlators of random matrix models which show some interesting behavior. First we consider matrix models with gaps in their spectrum or density of eigenvalues. The density–density correlators of these models depend on whether N, where ...

  20. Oscillations of the static meson fields at finite baryon density

    International Nuclear Information System (INIS)

    Florkowski, W.; Friman, B.; Technische Hochschule Darmstadt

    1996-04-01

    The spatial dependence of static meson correlation functions at finite baryon density is studied in the Nambu-Jona-Lasinio model. In contrast to the finite temperature case, we find that the correlation functions at finite density are not screened but exhibit long-range oscillations. The observed phenomenon is analogous to the Friedel oscillations in a degenerate electron gas. (author). 19 refs, 6 figs

  1. Holographic magnetisation density waves

    Energy Technology Data Exchange (ETDEWEB)

    Donos, Aristomenis [Centre for Particle Theory and Department of Mathematical Sciences, Durham University,Stockton Road, Durham, DH1 3LE (United Kingdom); Pantelidou, Christiana [Departament de Fisica Quantica i Astrofisica & Institut de Ciencies del Cosmos (ICC),Universitat de Barcelona,Marti i Franques 1, 08028 Barcelona (Spain)

    2016-10-10

    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.

  2. Nuclear level density

    International Nuclear Information System (INIS)

    Cardoso Junior, J.L.

    1982-10-01

    Experimental data show that the number of nuclear states increases rapidly with increasing excitation energy. The properties of highly excited nuclei are important for many nuclear reactions, mainly those that go via processes of the compound nucleus type. In this case, it is sufficient to know the statistical properties of the nuclear levels. First of them is the function of nuclear levels density. Several theoretical models which describe the level density are presented. The statistical mechanics and a quantum mechanics formalisms as well as semi-empirical results are analysed and discussed. (Author) [pt

  3. Correlated binomial models and correlation structures

    International Nuclear Information System (INIS)

    Hisakado, Masato; Kitsukawa, Kenji; Mori, Shintaro

    2006-01-01

    We discuss a general method to construct correlated binomial distributions by imposing several consistent relations on the joint probability function. We obtain self-consistency relations for the conditional correlations and conditional probabilities. The beta-binomial distribution is derived by a strong symmetric assumption on the conditional correlations. Our derivation clarifies the 'correlation' structure of the beta-binomial distribution. It is also possible to study the correlation structures of other probability distributions of exchangeable (homogeneous) correlated Bernoulli random variables. We study some distribution functions and discuss their behaviours in terms of their correlation structures

  4. Recent advances in measurements of the nuclear level density

    International Nuclear Information System (INIS)

    John, Bency

    2007-01-01

    A short review of recent advances in measurements of the nuclear level density is given. First results of the inverse level density parameter - angular momentum correlation in a number of nuclei around Z∼50 shell region at an excitation energy around 0.3 MeV/nucleon are presented. Significant variations observed over and above the expected shell corrections are discussed in context of the emerging trends in microscopic calculations of the nuclear level density. (author)

  5. The Matter Density Distribution for Mesons and Baryons

    CERN Document Server

    Alexandrou, C; Tsapalis, A; Forcrand, Ph. de

    2003-01-01

    The matter density distribution inside a hadron is evaluated using gauge-invariant correlation functions within the quenched and the unquenched theory. Comparison with the charge density distribution suggests that hadron deformation is a consequence of the relativistic motion of the quarks.

  6. The Matter and the Pseudoscalar Densities in Lattice QCD

    CERN Document Server

    Alexandrou, C; Tsapalis, A; Forcrand, Ph. de

    2003-01-01

    The matter and the pseudoscalar densities inside a hadron are calculated via gauge-invariant equal-time correlation functions. A comparison is made between the charge charge and the matter density distributions for the pion, the rho, the nucleon and the $Delta^+$ within the quenched theory, and with two flavours of dynamical quarks.

  7. Experimental core electron density of cubic boron nitride

    DEFF Research Database (Denmark)

    Wahlberg, Nanna; Bindzus, Niels; Bjerg, Lasse

    and an extended multipolar model an experimental modeling of the core density is possible.4 The thermal motion is a problem since it is strongly correlated to the changes of the core density, but by combining the average displacement from a Wilson plot and a constrained refinement, a reasonable result has been...

  8. Assessment of wood density of seven clones of Eucalyptus grandis ...

    African Journals Online (AJOL)

    With the objective of evaluating the correlation of wood basic density with age in seven Eucalyptus grandis clones planted in Brazil, five trees in each clone were sampled at the ages of 0, 5, 1, 5, 2, 5, 3, 5, 4, 5 and 7, 5 years. The analysis of these samples showed that the intraclonal variation of the basic density (except for 0, ...

  9. Propagation of density disturbances in air-water flow

    Science.gov (United States)

    Nassos, G. P.

    1969-01-01

    Study investigated the behavior of density waves propagating vertically in an atmospheric pressure air-water system using a technique based on the correlation between density change and electric resistivity. This information is of interest to industries working with heat transfer systems and fluid power and control systems.

  10. Density in Liquids.

    Science.gov (United States)

    Nesin, Gert; Barrow, Lloyd H.

    1984-01-01

    Describes a fourth-grade unit on density which introduces a concept useful in the study of chemistry and procedures appropriate to the chemistry laboratory. The hands-on activities, which use simple equipment and household substances, are at the level of thinking Piaget describes as concrete operational. (BC)

  11. density functional theory (DFT)

    Indian Academy of Sciences (India)

    Abstract. In the present investigation, interaction of ruthenium (Ru) atoms with fluorine (F) atoms was studied using the density functional theory utilizing B3LYP method. It was found that up to seven F atoms can bind to a single Ru atom which results in increase of electron affinities successively, reaching a peak value of ...

  12. The effect of laterite density on radon diffusion behavior.

    Science.gov (United States)

    Li, Yongmei; Tan, Wanyu; Tan, Kaixuan; Liu, Zehua; Fang, Qi; Lv, Junwen; Duan, Xianzhe; Liu, Zhenzhong; Guo, Yueyue

    2018-02-01

    Radon generated in porous media such as soils and rocks migrates into indoor and outdoor air mainly by diffusion, possessing significant hazards to human health. In order to reduce these hazards of radon, it is of great importance to study the diffusion behavior of radon. In this study, we systematically measured the radon diffusion coefficient of laterite with the density ranging from 0.917gcm -3 to 2.238gcm -3 , and studied the effect of laterite density on the radon diffusion. The results show that the radon diffusion coefficient of the laterite generally decreases with the increasing laterite density. In addition, three possible relationships between the radon diffusion coefficient and the laterite density are found out as follows: (1) the linear correlation with a slope of -4.48 × 10 -6 for laterite with density ranging from 0.917 to 1.095gcm -3 , (2) the exponential correlation for laterite with density from 1.095 to 1.63gcm -3 , (3) linear correlation with a slope of -3.1 × 10 -7 for laterite with density from 1.63 to 2.238gcm -3 . The complex relationship between the radon diffusion coefficient and density is caused by the change of porosity and tortuosity of the laterite. Therefore, we suggest that a suitable density should be adopted while using the laterite to effectively cover uranium tailings or economically produce building materials that can curb the radon exhalation. Copyright © 2017 Elsevier Ltd. All rights reserved.

  13. Path-integral computation of superfluid densities

    International Nuclear Information System (INIS)

    Pollock, E.L.; Ceperley, D.M.

    1987-01-01

    The normal and superfluid densities are defined by the response of a liquid to sample boundary motion. The free-energy change due to uniform boundary motion can be calculated by path-integral methods from the distribution of the winding number of the paths around a periodic cell. This provides a conceptually and computationally simple way of calculating the superfluid density for any Bose system. The linear-response formulation relates the superfluid density to the momentum-density correlation function, which has a short-ranged part related to the normal density and, in the case of a superfluid, a long-ranged part whose strength is proportional to the superfluid density. These facts are discussed in the context of path-integral computations and demonstrated for liquid 4 He along the saturated vapor-pressure curve. Below the experimental superfluid transition temperature the computed superfluid fractions agree with the experimental values to within the statistical uncertainties of a few percent in the computations. The computed transition is broadened by finite-sample-size effects

  14. From the trajectory to the density memory

    International Nuclear Information System (INIS)

    Cakir, Rasit; Krokhin, Arkadii; Grigolini, Paolo

    2007-01-01

    In this paper we discuss the connection between trajectory and density memory. The first form of memory is a property of a stochastic trajectory, whose stationary correlation function shows that the fluctuation at a given time depends on the earlier fluctuations. The density memory is a property of a collection of trajectories, whose density time evolution is described by a time convoluted equation showing that the density time evolution depends on its past history. We show that the trajectory memory does not necessarily yields density memory, and that density memory might be compatible with the existence of abrupt jumps resetting to zero the system's memory. We focus our attention on a time-convoluted diffusion equation, when the memory kernel is an inverse power law with (i) negative and (ii) positive tail. In case (i) there exist both renewal trajectories and trajectories with memory, compatible with this equation. Case (ii), which has eluded so far a convincing interpretation in terms of trajectories, is shown to be compatible only with trajectory memory

  15. The neural correlates of dreaming.

    Science.gov (United States)

    Siclari, Francesca; Baird, Benjamin; Perogamvros, Lampros; Bernardi, Giulio; LaRocque, Joshua J; Riedner, Brady; Boly, Melanie; Postle, Bradley R; Tononi, Giulio

    2017-06-01

    Consciousness never fades during waking. However, when awakened from sleep, we sometimes recall dreams and sometimes recall no experiences. Traditionally, dreaming has been identified with rapid eye-movement (REM) sleep, characterized by wake-like, globally 'activated', high-frequency electroencephalographic activity. However, dreaming also occurs in non-REM (NREM) sleep, characterized by prominent low-frequency activity. This challenges our understanding of the neural correlates of conscious experiences in sleep. Using high-density electroencephalography, we contrasted the presence and absence of dreaming in NREM and REM sleep. In both NREM and REM sleep, reports of dream experience were associated with local decreases in low-frequency activity in posterior cortical regions. High-frequency activity in these regions correlated with specific dream contents. Monitoring this posterior 'hot zone' in real time predicted whether an individual reported dreaming or the absence of dream experiences during NREM sleep, suggesting that it may constitute a core correlate of conscious experiences in sleep.

  16. BI-RADS Density Classification From Areometric and Volumetric Automatic Breast Density Measurements.

    Science.gov (United States)

    Østerås, Bjørn Helge; Martinsen, Anne Catrine T; Brandal, Siri Helene B; Chaudhry, Khalida Nasreen; Eben, Ellen; Haakenaasen, Unni; Falk, Ragnhild Sørum; Skaane, Per

    2016-04-01

    The aim of our study was to classify breast density using areometric and volumetric automatic measurements to best match Breast Imaging-Reporting and Data System (BI-RADS) density scores, and determine which technique best agrees with BI-RADS. Second, this study aimed to provide a set of threshold values for areometric and volumetric density to estimate BI-RADS categories. We randomly selected 537 full-field digital mammography examinations from a population-based screening program. Five radiologists assessed breast density using BI-RADS with all views available. A commercial program calculated areometric and volumetric breast density automatically. We compared automatically calculated density to all BI-RADS density thresholds using area under the receiver operating characteristic curve, and used Youden's index to estimate thresholds in automatic densities, with matching sensitivity and specificity. The 95% confidence intervals were estimated by bootstrapping. Areometric density correlated well with volumetric density (r(2) = 0.76, excluding outliers, n = 2). For the BI-RADS threshold between II and III, areometric and volumetric assessment showed about equal area under the curve (0.94 vs. 0.93). For the threshold between I and II, areometric assessment was better than volumetric assessment (0.91 vs. 0.86). For the threshold between III and IV, volumetric assessment was better than areometric assessment (0.97 vs. 0.92). Volumetric assessment is equal to or better than areometric assessment for the most clinically relevant thresholds (ie, between scattered fibroglandular and heterogeneously dense, and between heterogeneously dense and extremely dense breasts). Thresholds found in this study can be applied in daily practice to automatic measurements of density to estimate BI-RADS classification. Copyright © 2016 The Association of University Radiologists. Published by Elsevier Inc. All rights reserved.

  17. Subchondral bone density distribution in the human femoral head

    Energy Technology Data Exchange (ETDEWEB)

    Wright, David A.; Meguid, Michael; Lubovsky, Omri; Whyne, Cari M. [Sunnybrook Research Institute, Orthopaedic Biomechanics Laboratory, Toronto, Ontario (Canada)

    2012-06-15

    This study aims to quantitatively characterize the distribution of subchondral bone density across the human femoral head using a computed tomography derived measurement of bone density and a common reference coordinate system. Femoral head surfaces were created bilaterally for 30 patients (14 males, 16 females, mean age 67.2 years) through semi-automatic segmentation of reconstructed CT data and used to map bone density, by shrinking them into the subchondral bone and averaging the greyscale values (linearly related to bone density) within 5 mm of the articular surface. Density maps were then oriented with the center of the head at the origin, the femoral mechanical axis (FMA) aligned with the vertical, and the posterior condylar axis (PCA) aligned with the horizontal. Twelve regions were created by dividing the density maps into three concentric rings at increments of 30 from the horizontal, then splitting into four quadrants along the anterior-posterior and medial-lateral axes. Mean values for each region were compared using repeated measures ANOVA and a Bonferroni post hoc test, and side-to-side correlations were analyzed using a Pearson's correlation. The regions representing the medial side of the femoral head's superior portion were found to have significantly higher densities compared to other regions (p < 0.05). Significant side-to-side correlations were found for all regions (r {sup 2} = 0.81 to r {sup 2} = 0.16), with strong correlations for the highest density regions. Side-to-side differences in measured bone density were seen for two regions in the anterio-lateral portion of the femoral head (p < 0.05). The high correlation found between the left and right sides indicates that this tool may be useful for understanding 'normal' density patterns in hips affected by unilateral pathologies such as avascular necrosis, fracture, developmental dysplasia of the hip, Perthes disease, and slipped capital femoral head epiphysis. (orig.)

  18. IRAS galaxies versus POTENT mass - Density fields, biasing, and Omega

    Science.gov (United States)

    Dekel, Avishai; Bertschinger, Edmund; Yahil, Amos; Strauss, Michael A.; Davis, Marc; Huchra, John P.

    1993-01-01

    A comparison of the galaxy density field extracted from a complete redshift survey of IRAS galaxies brighter than 1.936 Jy with the mass-density field reconstructed by the POTENT procedure from the observed peculiar velocities of 493 objects is presented. A strong correlation is found between the galaxy and mass-density fields; both feature the Great Attractor, part of the Perseus-Pisces supercluster, and the large void between them. Monte Carlo noise simulations show that the data are consistent with the hypotheses that the smoothed fluctuations of galaxy and mass densities at each point are proportional to each other with the 'biasing' factor of IRAS galaxies, b(I), and that the peculiar velocity field is related to the mass-density field as expected according to the gravitational instability theory. Under these hypotheses, the two density fields can be related by specifying b(I) and the cosmological density parameter, Omega.

  19. Density and polarizability of liquid 4He

    International Nuclear Information System (INIS)

    Kempin'ski, V.; Zhuk, T.; Stankovski, Ya.; Sitarzh, S.

    1988-01-01

    The temperature changes in the density of liquid helium are measured in the temperature range of 1.63 to 4.2 K.; Unlike the conventional pycnometric technique, the changes in the hydrostatic displacement of the liquid were determined. The cirrectness of the method chosen and the appropriate equipment for its realization are substantiated. The results obtained are in good agreement with those of other authors. On the basis of temperature measurements of the dependence of density ρ and permittivity ε, the dependence of polarizability A of liquid 4 He on temperature and density was calculated. The results obtained show an alternating character of the dependences A(T) and A(ρ). These dependences are found to correlate

  20. Systematics of the level density parameters

    International Nuclear Information System (INIS)

    Ignatyuk, A.V.; Istekov, K.K.; Smirenkin, G.N.

    1977-01-01

    The excitation energy dependence of nucleus energy-level density is phenomenologically systematized in terms of the Fermi gas model. The analysis has been conducted in the atomic mass number range of A(>=)150, where the collective effects are mostly pronounced. The density parameter a(U) is obtained using data on neutron resonances. To depict energy spectra of nuclear states in the Fermi gas model (1) the contributions from collective rotational and vibrational modes (2), as well as from pair correlations (3) are also taken into account. It is shown, that at excitation energies close to the neutron binding energy all three systematics of a(U) yield practically the same energy-level densities. At high energies only the (2) and (3) systematics are valid, and at energies lower than the neutron binding energy only the last systematics will be adequate

  1. Characterizing Density and Complexity of Imported Cargos

    Energy Technology Data Exchange (ETDEWEB)

    Birrer, Nathaniel [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Divin, Charles [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Glenn, Steven [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Martz, Harry [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-08-01

    X-ray inspection systems are used to detect radiological and nuclear threats in imported cargo. In order to better understand performance of these systems, system imaging capabilities and the characteristics of imported cargo need to be determined. This project involved calculation of the modulation transfer function as a metric of system imaging performance and a study of the density and inhomogeneity of imported cargos, which have been shown to correlate with human analysts, threat detection performance.

  2. Learning Grasp Affordance Densities

    DEFF Research Database (Denmark)

    Detry, Renaud; Kraft, Dirk; Kroemer, Oliver

    2011-01-01

    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...... rates. It also measures the success rate of grasps chosen to maximize the probability of success given reaching constraints....

  3. Toward a Redefinition of Density

    Science.gov (United States)

    Rapoport, Amos

    1975-01-01

    This paper suggests that in addition to the recent work indicating that crowding is a subjective phenomenon, an adequate definition of density must also include a subjective component since density is a complex phenomenon in itself. Included is a discussion of both physical density and perceived density. (Author/MA)

  4. 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

    -geared functionals. These problems are discussed by making reference to ab initio DFT as well as to the local-scaling-transformation version of DFT, LS-DFT. In addition, we examine the question of the accuracy of approximate exchange–correlation functionals in the light of their non-observance of the variational principle. Why do approximate functionals yield reasonable (and accurate) descriptions of many molecular and condensed matter properties? Are the conditions imposed on exchange and correlation functionals sufficiently adequate to produce accurate semi-empirical functionals? In this respect, we consider the question of whether the results reflect a true approach to chemical accuracy or are just the outcome of a virtuoso-like performance which cannot be systematically improved. We discuss the issue of the accuracy of the contemporary DFT results by contrasting them to those obtained by the alternative RDMT and NOFT. We discuss the possibility of improving DFT functionals by applying in a systematic way the N-representability conditions on the 2-RDM. In this respect, we emphasize the possibility of constructing 2-matrices in the context of the local scaling transformation version of DFT to which the N-representability condition of RDM theory may be applied. We end up our revision of HKS-DFT by considering some of the problems related to spin symmetry and discuss some current issues dealing with a proper treatment of open-shell systems. We are particularly concerned, as in the rest of this paper, mostly with foundational issues arising in the construction of functionals. We dedicate the whole Section  4 to the local-scaling transformation version of density functional theory, LS-DFT. The reason is that in this theory some of the fundamental problems that appear in HKS-DFT, have been solved. For example, in LS-DFT the functionals are, in principle, designed to fulfill v- and N-representability conditions from the outset. This is possible because LS-DFT is based on density

  5. Density functional theory: Foundations reviewed

    Science.gov (United States)

    Kryachko, Eugene S.; Ludeña, Eduardo V.

    2014-11-01

    -geared functionals. These problems are discussed by making reference to ab initio DFT as well as to the local-scaling-transformation version of DFT, LS-DFT. In addition, we examine the question of the accuracy of approximate exchange-correlation functionals in the light of their non-observance of the variational principle. Why do approximate functionals yield reasonable (and accurate) descriptions of many molecular and condensed matter properties? Are the conditions imposed on exchange and correlation functionals sufficiently adequate to produce accurate semi-empirical functionals? In this respect, we consider the question of whether the results reflect a true approach to chemical accuracy or are just the outcome of a virtuoso-like performance which cannot be systematically improved. We discuss the issue of the accuracy of the contemporary DFT results by contrasting them to those obtained by the alternative RDMT and NOFT. We discuss the possibility of improving DFT functionals by applying in a systematic way the N-representability conditions on the 2-RDM. In this respect, we emphasize the possibility of constructing 2-matrices in the context of the local scaling transformation version of DFT to which the N-representability condition of RDM theory may be applied. We end up our revision of HKS-DFT by considering some of the problems related to spin symmetry and discuss some current issues dealing with a proper treatment of open-shell systems. We are particularly concerned, as in the rest of this paper, mostly with foundational issues arising in the construction of functionals. We dedicate the whole Section 4 to the local-scaling transformation version of density functional theory, LS-DFT. The reason is that in this theory some of the fundamental problems that appear in HKS-DFT, have been solved. For example, in LS-DFT the functionals are, in principle, designed to fulfill v- and N-representability conditions from the outset. This is possible because LS-DFT is based on density

  6. Magnetic fluctuations associated with density fluctuations in the tokamak edge

    International Nuclear Information System (INIS)

    Kim, Y.J.; Gentle, K.W.; Ritz, C.P.; Rhodes, T.L.; Bengtson, R.D.

    1989-01-01

    Electrostatic density and potential fluctuations occurring with high amplitude near the edge of a tokamak are correlated with components of the fluctuating magnetic field measured outside the limiter radius. It has been established that this turbulence is associated with fluctuations in current as well as density and potential. The correlation extends for substantial toroidal distances, but only if the probes are displaced approximately along field lines, consistent with the short coherence lengths poloidally but long coherence lengths parallel to the field which are characteristic for this turbulence. Furthermore, the correlation can be found only with density fluctuations measured inside the limiter radius; density fluctuations behind the limiter have no detectable magnetic concomitant for the toroidally spaced probes used here. (author). Letter-to-the-editor. 12 refs, 3 figs

  7. Correlation energy generating potentials for molecular hydrogen

    International Nuclear Information System (INIS)

    Sharma, B.S.; Thakkar, A.J.

    1985-01-01

    A variety of local correlation energy functionals are currently in use. All of them depend, to some extent, on modeling the correlation energy of a homogeneous electron fluid. Since atomic and molecular charge densities are neither uniform nor slowly varying, it is important to attempt to use known high accuracy wave functions to learn about correlation energy functionals appropriate to such systems. We have extended the definition of the correlation energy generating potentials V/sub c/ introduced by Ros. A charge density response to correlation has been allowed for by inclusion of an electron--nuclear component V/sup e/n/sub c/ in addition to the electron--electron component V/sup e/e/sub c/. Two different definitions of V/sup e/n/sub c/ are given. We present the first calculations of V/sub c/ for a molecular system: H 2 . The results show that V/sup e/n/sub c/, in either definition, is by no means negligible. Moreover, V/sup e/e/sub c/ and both forms of V/sup e/n/sub c/ show significant nonlocal dependence on the charge density. Calculations with ten different model correlation energy functionals show that none of them is particularly sensitive to the charge density. However, they are quite sensitive to the parametrization of the electron fluid correlation energy. The schemes which include self-interaction corrections (SIC) are found to be superior to those of Kohn--Sham type. The correlation energy generating potentials implied by the SIC type and empirical correlation energy functionals are found to correspond roughly to averages of one of the accurate potentials

  8. Feed intake as explanation for density related growth differences of common sole Solea solea

    DEFF Research Database (Denmark)

    Lund, Ivar; Steenfeldt, Svend Jørgen; Herrmann, Bent

    2013-01-01

    correlated to both fish size and individual SGR. Feed conversion ratio was likewise positively correlated to feed intake. The relative feed intake (g feed g fish−1) was not correlated to fish size at any density tested, but was significantly highest for the LD population. This explains a substantial part......Growth of common sole Solea solea is negatively correlated to density, which affects productivity in culture and hence commercial success. Studies of individual feed intake were performed to examine growth and population dynamics at different densities. Three initial stocking densities: 1.0, 2.......1 and 3.9 kg m−2 of individually tagged sole, referred to as low density (LD), medium density and high density HD), were examined during 145 days. Despite that tank productivity (g m−2 day−1), was highest for the HD group, the specific growth rate (SGR) decreased significantly with increase in stocking...

  9. Bone density in rheumatoid arthritis

    International Nuclear Information System (INIS)

    Noorwali, Abdulsalam A.

    2004-01-01

    The aim of this study is to examine the bone mineral density (B/d) in rheumatoid arthritis (RA) patients and to study the effect of disease activity and steroid therapy on BMD. Thirty Saudi female patients with RA and 10 Saudi healthy females matched for age as controls were the material of this work. Patients were attending the out-patient clinic of Makkah Rheumatology and Rehabilitation Center, Al-Noor Specialist Hospital, Makkah, Kingdom of Saudi Arabia between November 2002 and July 2003. All patients were subjected to clinical assessment and laboratory investigations. Bone mineral density was measured by dual-energy x-ray (DXA) in the lumbar spine at L2-4 and in the femoral bone (femoral neck, wards triangle and trochanteric). The results of our study showed a significant decrease in BMD in RA patients compared with healthy controls (spine = 0.863 +/-2.29 versus 1.289 +/- 0.54 g/cm2, p<0.05; total femoral = 0.755 +/-0.27 versus 1.06 +/-0.49 g/cm2, p<0.05; femoral neck = 0.725 +/-0.25 versus 1.008 +/-0.482 g/cm2, p<0.05; ward s triangle = 0.586 +/-0.21 versus 0.909 +/-0.43 g/cm2, p<0.05 and trochanteric = 0.607 +/-0.225 versus 0.898 +/-0.419 g/cm2, p<0.05). The decreased BMD correlated significantly with the impairment of functional activity, increased disease activity and with the use of steroids. There was no correlation between the decreased BMD and the body weight, height, age and the duration of the disease. We conclude that the impairment functional activity, increased disease activity and the use of steroids for long periods are the major determinants of BMD of both spinal and femoral bone in rheumatoid patients. (author)

  10. 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 .

  11. Lung Density Changes With Growth and Inflation

    Science.gov (United States)

    Kirk, Gregory; Drummond, M. Bradley; Mitzner, Wayne

    2015-01-01

    BACKGROUND: With body growth from childhood, the lungs can enlarge by either increasing the volume of air in the periphery (as would occur with inspiration) or by increasing the number of peripheral acinar units. In the former case, the lung tissue density would decrease with inflation, whereas in the latter case, the lung density would be relatively constant as the lung grows. To address this fundamental structural issue, we measured the CT scan density in human subjects of widely varying size at two different lung volumes. METHODS: Five hundred one subjects were enrolled in the study. They underwent a chest CT scan at full inspiration and another scan at end expiration. Spirometry, body plethysmography, and diffusing capacity of the lung for carbon monoxide were also measured. RESULTS: There was a strong correlation between the size of the lungs measured at full inspiration on CT scan and the mean lung density (r = −0.72, P = .001). People with larger lungs had significantly lower mean lung density. These density changes among different subjects overlapped the density changes within subjects at different lung volumes. CONCLUSIONS: Lung structure in subjects with larger lungs is different from that in subjects with smaller lungs. Tissue volume does not increase in proportion to lung size, as would be required if larger lungs just had more alveoli. These observations suggest that the growth of the lung into adulthood is not accompanied by new alveoli, but rather by enlargement of existing structures. The presence of greater air spaces in larger lungs could impact the occurrence and pathogenesis of spontaneous pneumothorax or COPD. PMID:25996948

  12. Lung density changes with growth and inflation.

    Science.gov (United States)

    Robert, H Brown; Robert, A Wise; Kirk, Gregory; Drummond, M Bradley; Mitzner, Wayne

    2015-10-01

    With body growth from childhood, the lungs can enlarge by either increasing the volume of air in the periphery (as would occur with inspiration) or by increasing the number of peripheral acinar units. In the former case, the lung tissue density would decrease with inflation, whereas in the latter case, the lung density would be relatively constant as the lung grows. To address this fundamental structural issue, we measured the CT scan density in human subjects of widely varying size at two different lung volumes. Five hundred one subjects were enrolled in the study. They underwent a chest CT scan at full inspiration and another scan at end expiration. Spirometry, body plethysmography, and diffusing capacity of the lung for carbon monoxide were also measured. There was a strong correlation between the size of the lungs measured at full inspiration on CT scan and the mean lung density (r = -0.72, P = .001). People with larger lungs had significantly lower mean lung density. These density changes among different subjects overlapped the density changes within subjects at different lung volumes. Lung structure in subjects with larger lungs is different from that in subjects with smaller lungs. Tissue volume does not increase in proportion to lung size, as would be required if larger lungs just had more alveoli. These observations suggest that the growth of the lung into adulthood is not accompanied by new alveoli, but rather by enlargement of existing structures. The presence of greater air spaces in larger lungs could impact the occurrence and pathogenesis of spontaneous pneumothorax or COPD.

  13. Measurement of loose powder density

    International Nuclear Information System (INIS)

    Akhtar, S.; Ali, A.; Haider, A.; Farooque, M.

    2011-01-01

    Powder metallurgy is a conventional technique for making engineering articles from powders. Main objective is to produce final products with the highest possible uniform density, which depends on the initial loose powder characteristics. Producing, handling, characterizing and compacting materials in loose powder form are part of the manufacturing processes. Density of loose metallic or ceramic powder is an important parameter for die design. Loose powder density is required for calculating the exact mass of powder to fill the die cavity for producing intended green density of the powder compact. To fulfill this requirement of powder metallurgical processing, a loose powder density meter as per ASTM standards is designed and fabricated for measurement of density. The density of free flowing metallic powders can be determined using Hall flow meter funnel and density cup of 25 cm/sup 3/ volume. Density of metal powders like cobalt, manganese, spherical bronze and pure iron is measured and results are obtained with 99.9% accuracy. (author)

  14. Two-dimensional density and density fluctuation diagnostic for the edge plasma in fusion devices

    Science.gov (United States)

    Zoletnik, S.; Petravich, G.; Bencze, A.; Berta, M.; Fiedler, S.; McCormick, K.; Schweinzer, J.

    2005-07-01

    A technique is described for the two-dimensional measurement of electron density profile and fluctuations in edge regions of magnetically confined fusion plasmas. The method is based on existing lithium beam beam emission spectroscopy technique, two-dimensional resolution is achieved by electrostatically scanning the beam. If scanning is performed faster than the lifetime of the turbulent structures in the plasma, the diagnostic is capable of measuring the structure of electron density fluctuations as well. The beam strength of currently available beams makes the detection of single fluctuation events impossible, but the full two-dimensional spatial structure of correlations can still be determined. The article describes the technique and fast beam deflection tests up to 250kHz. The capabilities of such a diagnostic for fluctuation measurement are explored by simulating measurement signals. Measurement of both the two-dimensional density profile, fluctuation correlation function and poloidal flow velocity are demonstrated at the Wendelstein 7-AS stellarator. The shape of the density profile, the radial and poloidal correlation lengths and the flow velocity are in agreement with expectations and previous Langmuir probe measurement.

  15. On holographic entanglement density

    Science.gov (United States)

    Gushterov, Nikola I.; O'Bannon, Andy; Rodgers, Ronnie

    2017-10-01

    We use holographic duality to study the entanglement entropy (EE) of Conformal Field Theories (CFTs) in various spacetime dimensions d, in the presence of various deformations: a relevant Lorentz scalar operator with constant source, a temperature T , a chemical potential μ, a marginal Lorentz scalar operator with source linear in a spatial coordinate, and a circle-compactified spatial direction. We consider EE between a strip or sphere sub-region and the rest of the system, and define the "entanglement density" (ED) as the change in EE due to the deformation, divided by the sub-region's volume. Using the deformed CFTs above, we show how the ED's dependence on the strip width or sphere radius, L, is useful for characterizing states of matter. For example, the ED's small- L behavior is determined either by the dimension of the perturbing operator or by the first law of EE. For Lorentz-invariant renormalization group (RG) flows between CFTs, the "area theorem" states that the coefficient of the EE's area law term must be larger in the UV than in the IR. In these cases the ED must therefore approach zero from below as L→∞. However, when Lorentz symmetry is broken and the IR fixed point has different scaling from the UV, we find that the ED often approaches the thermal entropy density from above, indicating area theorem violation.

  16. Gluon density in nuclei

    International Nuclear Information System (INIS)

    Ayala, A.L.

    1996-01-01

    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

  17. A Tryst With Density

    Indian Academy of Sciences (India)

    correlation term 'the stupidity term', since it represents our stu- pidity – it contains all the stuff that we are (at least as yet) too stupid to know how to write down an expression for. The Kohn–Sham equations are eigenvalue equations that look very much like one-electron Schrödinger equations. It is there- fore very tempting to ...

  18. Electron correlations in quantum dots

    International Nuclear Information System (INIS)

    Tipton, Denver Leonard John

    2001-01-01

    Quantum dot structures confine electrons in a small region of space. Some properties of semiconductor quantum dots, such as the discrete energy levels and shell filling effects visible in addition spectra, have analogies to those of atoms and indeed dots are sometimes referred to as 'artificial atoms'. However, atoms and dots show some fundamental differences due to electron correlations. For real atoms, the kinetic energy of electrons dominates over their mutual Coulomb repulsion energy and for this reason the independent electron approximation works well. For quantum dots the confining potential may be shallower than that of real atoms leading to lower electron densities and a dominance of mutual Coulomb repulsion over kinetic energy. In this strongly correlated regime the independent electron picture leads to qualitatively incorrect results. This thesis concentrates on few-electron quantum dots in the strongly correlated regime both for quasi-one-dimensional and two-dimensional dots in a square confining potential. In this so-called 'Wigner' regime the ground-state electronic charge density is localised near positions of classical electrostatic minima and the interacting electronic spectrum consists of well separated spin multiplets. In the strongly correlated regime the structure of low-energy multiplets is explained by mapping onto lattice models with extended-Hubbard and Heisenberg effective Hamiltonians. The parameters for these effective models are calculated within a Hartree approximation and are shown to reproduce well the exact results obtained by numerical diagonalisation of the full interacting Hamiltonian. Comparison is made between square dots and quantum rings with full rotational symmetry. In the very low-density regime, direct diagonalisation becomes impractical due to excessive computer time for convergence. In this regime a numerical renormalisation group method is applied to one-dimensional dots, enabling effective spin-interactions to be

  19. Statistics of primordial density perturbations from discrete seed masses

    Science.gov (United States)

    Scherrer, Robert J.; Bertschinger, Edmund

    1991-01-01

    The statistics of density perturbations for general distributions of seed masses with arbitrary matter accretion is examined. Formal expressions for the power spectrum, the N-point correlation functions, and the density distribution function are derived. These results are applied to the case of uncorrelated seed masses, and power spectra are derived for accretion of both hot and cold dark matter plus baryons. The reduced moments (cumulants) of the density distribution are computed and used to obtain a series expansion for the density distribution function. Analytic results are obtained for the density distribution function in the case of a distribution of seed masses with a spherical top-hat accretion pattern. More generally, the formalism makes it possible to give a complete characterization of the statistical properties of any random field generated from a discrete linear superposition of kernels. In particular, the results can be applied to density fields derived by smoothing a discrete set of points with a window function.

  20. Electron correlations in two-dimensional small quantum dots

    Science.gov (United States)

    Sloggett, C.; Sushkov, O. P.

    2005-06-01

    We consider circular and elliptic quantum dots with parabolic external confinement, containing 0-22 electrons and with values of rs in the range 0perturbation theory. We demonstrate that in many cases correlations qualitatively change the spin structure of the ground state from that obtained under Hartree-Fock and spin-density-functional calculations. In some cases the correlation effects destroy Hund’s rule. We also demonstrate that the correlations destroy static spin-density waves observed in Hartree-Fock and spin-density-functional calculations.

  1. Impact of neutral density fluctuations on gas puff imaging diagnostics

    Science.gov (United States)

    Wersal, C.; Ricci, P.

    2017-11-01

    A three-dimensional turbulence simulation of the SOL and edge regions of a toroidally limited tokamak is carried out. The simulation couples self-consistently the drift-reduced two-fluid Braginskii equations to a kinetic equation for neutral atoms. A diagnostic neutral gas puff on the low-field side midplane is included and the impact of neutral density fluctuations on D_α light emission investigated. We find that neutral density fluctuations affect the D_α emission. In particular, at a radial distance from the gas puff smaller than the neutral mean free path, neutral density fluctuations are anti-correlated with plasma density, electron temperature, and D_α fluctuations. It follows that the neutral fluctuations reduce the D_α emission in most of the observed region and, therefore, have to be taken into account when interpreting the amplitude of the D_α emission. On the other hand, higher order statistical moments (skewness, kurtosis) and turbulence characteristics (such as correlation length, or the autocorrelation time) are not significantly affected by the neutral fluctuations. At distances from the gas puff larger than the neutral mean free path, a non-local shadowing effect influences the neutral density fluctuations. There, the D_α fluctuations are correlated with the neutral density fluctuations, and the high-order statistical moments and measurements of other turbulence properties are strongly affected by the neutral density fluctuations.

  2. Hormonal Determinants of Mammographic Density

    National Research Council Canada - National Science Library

    Simpson, Jennifer K; Modugno, Francemary; Weissfeld, Joel L; Kuller, Lewis; Vogel, Victor; Constantino, Joseph P

    2005-01-01

    .... However, not all women on HRT will experience an increase in breast density. We propose a novel hypothesis to explain in part the individual variability in breast density seen among women on HRT...

  3. Nuclear Energy Density Optimization

    Energy Technology Data Exchange (ETDEWEB)

    Kortelainen, Erno M [ORNL; Lesinski, Thomas [ORNL; More, J. [Argonne National Laboratory (ANL); Nazarewicz, W. [University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL); Sarich, J. [Argonne National Laboratory (ANL); Schunck, N. [University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL); Stoitsov, M. V. [University of Tennessee, Knoxville (UTK) & Oak Ridge National Laboratory (ORNL); Wild, S. [Argonne National Laboratory (ANL)

    2010-01-01

    We carry out state-of-the-art optimization of a nuclear energy density of Skyrme type in the framework of the Hartree-Fock-Bogoliubov (HFB) theory. The particle-hole and particle-particle channels are optimized simultaneously, and the experimental data set includes both spherical and deformed nuclei. The new model-based, derivative-free optimization algorithm used in this work has been found to be significantly better than standard optimization methods in terms of reliability, speed, accuracy, and precision. The resulting parameter set UNEDFpre results in good agreement with experimental masses, radii, and deformations and seems to be free of finite-size instabilities. An estimate of the reliability of the obtained parameterization is given, based on standard statistical methods. We discuss new physics insights offered by the advanced covariance analysis.

  4. Distribution pattern of density in lumbar vertebra studied with computed tomography; A study of histogram plot

    Energy Technology Data Exchange (ETDEWEB)

    Tanno, Munehiko; Yamada, Hideo; Endou, Kazuo; Hayashida, Ko-ichi; Ide, Hiroshi; Kurihara, Norimitsu; Mashima, Yasuoki; Chiba, Kazuo (Tokyo Metropolitan Geriatric Hospital (Japan))

    1989-07-01

    The bone mineral status of the cancellous bone in the lumbar vertebrae was evaluated by analyzing density histograms and measuring the mean density by computed tomography. The results obtained were as follows: (a) the distribution pattern of bone density in lumbar vertebrae revealed a normal distribution; (b) high correlation coefficients between peak density (r=-0.79) or mean density (r=-0.77) and age was obtained in males, whereas peak densities in females were maintained well at ages younger than 50 years and peak densities abruptly decreased after 50 years of age. Osteoporotic vertebrae, in which multiple osteosclerotic changes were observed, had several peak densities and did not show normal density distribution pattern. These results indicated that our methods combining analysis of density histograms and measurement of mean density are useful to evaluate the bone mineral status. (author).

  5. Mammographic density measurement: a comparison of automated volumetric density measurement to BIRADS

    Science.gov (United States)

    McEntee, Mark F.; Damases, Christine N.

    2014-03-01

    The aim of this study is to compare mammographic breast density assessment with automated volumetric software with Breast Imaging Reporting and Data System (BIRADS) categorization by radiologists on two imaging systems. A data set of 120 mammograms was classified by twenty American Board of Radiology (ABR) Examiners. The mammograms were of 20 women (mean age, 60 years; range, 42-89 years). These women were image twice once with GE system and the following year with Hologic system. These images also had their volumetric density classified by using Volpara Density Grade (VDG). The radiologists were asked to estimate the mammographic density according to BIRADS categories (1- 4). There was a moderate agreement between VDG classification and radiologist BIRADS density shown with Cohen's Kappa (K=0.45; pHologic system showed a higher meanAvBD% (10.02 vs. 9.97). However using BIRADS the Hologic systems showed a lower mean (2.05 vs. 2.21). Automated systems demonstrated higher internal validity. The results demonstrated a moderate agreement and a strong correlation between VDG classification and radiologist BIRADS density assessment.

  6. Decay of autoionizing states in time-dependent density functional and reduced density matrix functional theory

    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.

  7. Characterization of the flowing afterglows of an N{sub 2}-O{sub 2} reduced-pressure discharge: setting the operating conditions to achieve a dominant late afterglow and correlating the NO{sub {beta}} UV intensity variation with the N and O atom densities

    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

  8. Geometric correlations and multifractals

    International Nuclear Information System (INIS)

    Amritkar, R.E.

    1991-07-01

    There are many situations where the usual statistical methods are not adequate to characterize correlations in the system. To characterize such situations we introduce mutual correlation dimensions which describe geometric correlations in the system. These dimensions allow us to distinguish between variables which are perfectly correlated with or without a phase lag, variables which are uncorrelated and variables which are partially correlated. We demonstrate the utility of our formalism by considering two examples from dynamical systems. The first example is about the loss of memory in chaotic signals and describes auto-correlations while the second example is about synchronization of chaotic signals and describes cross-correlations. (author). 19 refs, 6 figs

  9. Photon correlation holography.

    Science.gov (United States)

    Naik, Dinesh N; Singh, Rakesh Kumar; Ezawa, Takahiro; Miyamoto, Yoko; Takeda, Mitsuo

    2011-01-17

    Unconventional holography called photon correlation holography is proposed and experimentally demonstrated. Using photon correlation, i.e. intensity correlation or fourth order correlation of optical field, a 3-D image of the object recorded in a hologram is reconstructed stochastically with illumination through a random phase screen. Two different schemes for realizing photon correlation holography are examined by numerical simulations, and the experiment was performed for one of the reconstruction schemes suitable for the experimental proof of the principle. The technique of photon correlation holography provides a new insight into how the information is embedded in the spatial as well as temporal correlation of photons in the stochastic pseudo thermal light.

  10. High density operation on the HT-7 superconducting tokamak

    International Nuclear Information System (INIS)

    Xiang Gao

    2000-01-01

    The structure of the operation region has been studied in the HT-7 superconducting tokamak, and progress on the extension of the HT-7 ohmic discharge operation region is reported. A density corresponding to 1.2 times the Greenwald limit was achieved by RF boronization. The density limit appears to be connected to the impurity content and the edge parameters, so the best results are obtained with very clean plasmas and peaked electron density profiles. The peaking factors of electron density profiles for different current and line averaged densities were observed. The density behaviour and the fuelling efficiency for gas puffing (20-30%), pellet injection (70-80%) and molecular beam injection (40-50%) were studied. The core crash sawteeth and MHD behaviour, which were induced by an injected pellet, were observed and the events correlated with the change of current profile and reversed magnetic shear. The MARFE phenomena on HT-7 are summarized. The best correlation has been found between the total input ohmic power and the product of the edge line averaged density and Z eff . HT-7 could be easily operated in the high density region MARFE-free using RF boronization. (author)

  11. Precision Electron Density Measurements in the SSX MHD Wind Tunnel

    Science.gov (United States)

    Suen-Lewis, Emma M.; Barbano, Luke J.; Shrock, Jaron E.; Kaur, Manjit; Schaffner, David A.; Brown, Michael R.

    2017-10-01

    We characterize fluctuations of the line averaged electron density of Taylor states produced by the magnetized coaxial plasma gun of the SSX device using a 632.8 nm HeNe laser interferometer. The analysis method uses the electron density dependence of the refractive index of the plasma to determine the electron density of the Taylor states. Typical magnetic field and density values in the SSX device approach about B ≅ 0.3 T and n = 0 . 4 ×1016 cm-3 . Analysis is improved from previous density measurement methods by developing a post-processing method to remove relative phase error between interferometer outputs and to account for approximately linear phase drift due to low-frequency mechanical vibrations of the interferometer. Precision density measurements coupled with local measurements of the magnetic field will allow us to characterize the wave composition of SSX plasma via density vs. magnetic field correlation analysis, and compare the wave composition of SSX plasma with that of the solar wind. Preliminary results indicate that density and magnetic field appear negatively correlated. Work supported by DOE ARPA-E ALPHA program.

  12. Cosmology with void-galaxy correlations.

    Science.gov (United States)

    Hamaus, Nico; Wandelt, Benjamin D; Sutter, P M; Lavaux, Guilhem; Warren, Michael S

    2014-01-31

    Galaxy bias, the unknown relationship between the clustering of galaxies and the underlying dark matter density field is a major hurdle for cosmological inference from large-scale structure. While traditional analyses focus on the absolute clustering amplitude of high-density regions mapped out by galaxy surveys, we propose a relative measurement that compares those to the underdense regions, cosmic voids. On the basis of realistic mock catalogs we demonstrate that cross correlating galaxies and voids opens up the possibility to calibrate galaxy bias and to define a static ruler thanks to the observable geometric nature of voids. We illustrate how the clustering of voids is related to mass compensation and show that volume-exclusion significantly reduces the degree of stochasticity in their spatial distribution. Extracting the spherically averaged distribution of galaxies inside voids from their cross correlations reveals a remarkable concordance with the mass-density profile of voids.

  13. Hadron correlations from recombination

    Energy Technology Data Exchange (ETDEWEB)

    Fries, Rainer J [School of Physics and Astronomy, University of Minnesota, Minneapolis, MN 55455 (United States)

    2005-01-01

    Quark recombination is a successful model to describe the hadronization of a deconfined quark gluon plasma. Jet-like dihadron correlations measured at RHIC provide a challenge for this picture. We discuss how correlations between hadrons can arise from correlations between partons before hadronization. An enhancement of correlations through the recombination process, similar to the enhancement of elliptic flow is found. Hot spots from completely or partially quenched jets are a likely source of such parton correlations.

  14. Carbon nanotube growth density control

    Science.gov (United States)

    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.

  15. Relations between coordinate and potential scaling in the high-density limit

    Science.gov (United States)

    Whittingham, Takeyce K.; Burke, Kieron

    2005-04-01

    Exact relations are derived between scaling to the high-density limit of density functional theory and taking Z to infinity for nondegenerate atoms. Görling-Levy perturbation results are deduced for hydrogenic densities. The kinetic contribution to the correlation energy is also studied, and estimates given for its value for neutral atoms. Popular approximate functionals are tested against these benchmarks.

  16. Research Notes Patterns of thorn length, density, type and colour in ...

    African Journals Online (AJOL)

    Research Notes Patterns of thorn length, density, type and colour in African Acacias. JJ Midgley, MA Botha, D Balfour. Abstract. In Acacia no trade-off occurs between thorn length and thorn density and no correlation exists between thorn length and leaf length. By relating thorn length and density to leaf length it is clear that ...

  17. Properties of medium-density fiberboard produced in an oil-heated laboratory press

    Science.gov (United States)

    O. Suchsland; G.E. Woodson

    1976-01-01

    Medium-density fiberboards from pressurized double-disk refined fibers have a close correlation between layer density and layer dynamic modulus of elasticity. Density distribution over the thickness was readily controlled by manipulating platen temperature and applied pressure. Thus, overall modulus of elasticity could be adjusted. In contrast to modulus of elasticity...

  18. New method for initial density reconstruction

    Science.gov (United States)

    Shi, Yanlong; Cautun, Marius; Li, Baojiu

    2018-01-01

    A theoretically interesting and practically important question in cosmology is the reconstruction of the initial density distribution provided a late-time density field. This is a long-standing question with a revived interest recently, especially in the context of optimally extracting the baryonic acoustic oscillation (BAO) signals from observed galaxy distributions. We present a new efficient method to carry out this reconstruction, which is based on numerical solutions to the nonlinear partial differential equation that governs the mapping between the initial Lagrangian and final Eulerian coordinates of particles in evolved density fields. This is motivated by numerical simulations of the quartic Galileon gravity model, which has similar equations that can be solved effectively by multigrid Gauss-Seidel relaxation. The method is based on mass conservation, and does not assume any specific cosmological model. Our test shows that it has a performance comparable to that of state-of-the-art algorithms that were very recently put forward in the literature, with the reconstructed density field over ˜80 % (50%) correlated with the initial condition at k ≲0.6 h /Mpc (1.0 h /Mpc ). With an example, we demonstrate that this method can significantly improve the accuracy of BAO reconstruction.

  19. Ocelot (Leopardus pardalis) Density in Central Amazonia.

    Science.gov (United States)

    Rocha, Daniel Gomes da; Sollmann, Rahel; Ramalho, Emiliano Esterci; Ilha, Renata; Tan, Cedric K W

    2016-01-01

    Ocelots (Leopardus pardalis) are presumed to be the most abundant of the wild cats throughout their distribution range and to play an important role in the dynamics of sympatric small-felid populations. However, ocelot ecological information is limited, particularly for the Amazon. We conducted three camera-trap surveys during three consecutive dry seasons to estimate ocelot density in Amanã Reserve, Central Amazonia, Brazil. We implemented a spatial capture-recapture (SCR) model that shared detection parameters among surveys. A total effort of 7020 camera-trap days resulted in 93 independent ocelot records. The estimate of ocelot density in Amanã Reserve (24.84 ± SE 6.27 ocelots per 100 km2) was lower than at other sites in the Amazon and also lower than that expected from a correlation of density with latitude and rainfall. We also discuss the importance of using common parameters for survey scenarios with low recapture rates. This is the first density estimate for ocelots in the Brazilian Amazon, which is an important stronghold for the species.

  20. The temporal variability of species densities

    International Nuclear Information System (INIS)

    Redfearn, A.; Pimm, S.L.

    1993-01-01

    Ecologists use the term 'stability' to mean to number of different things (Pimm 1984a). One use is to equate stability with low variability in population density over time (henceforth, temporal variability). Temporal variability varies greatly from species to species, so what effects it? There are at least three sets of factors: the variability of extrinsic abiotic factors, food web structure, and the intrinsic features of the species themselves. We can measure temporal variability using at least three statistics: the coefficient of variation of density (CV); the standard deviation of the logarithms of density (SDL); and the variance in the differences between logarithms of density for pairs of consecutive years (called annual variability, hence AV, b y Wolda 1978). There are advantages and disadvantages to each measure (Williamson 1984), though in our experience, the measures are strongly correlated across sets of taxonomically related species. The increasing availability of long-term data sets allows one to calculate these statistics for many species and so to begin to understand the various causes of species differences in temporal variability

  1. Bone Mineral Density in Ankylosing Spondylitis

    Directory of Open Access Journals (Sweden)

    Bahar Çakmak

    2003-12-01

    Full Text Available Ankylosing Spondylitis (AS, a chronic inflammatory rheumatic disease. One of the most frequent and important complications in these patients is osteoporosis. There are controversial studies on the correlation of osteoporosis and disease duration, activity and functional status. Twenty-one male and five female patients diagnosed as AS according to Modified New York, ESSG( European Spondyloartropaties Study Group and Amor criteria were included in this study. Disease duration and age-sex of the patients was assessed. Patients with ankylosed lumbar spine in late stages of the disease were excluded. Bone mineral density (BMD was measured by DEXA( Hologic at lumbar and femoral neck regions. BASDAI was used for evaluation of disease activity and BASFI index for functional status evaluation.Correlation of BMD with disease duration, BASDAI and BASFI indexes was assessed. BMD at lumbar spine and femoral neck regions was found to be osteoporotic in 11,5 % of the patients. In the lumbar region there was no correlation between BMD and disease duration, BASFI and BASDAI indexes. BMD values of femoral neck showed a weak inverse correlation with disease duration, while no correlation was found between BMD and BASFI and BASDAI. As a conclusion in AS patients osteoporosis besides the disease itself many secondarily influence disease prognosis and complications. Therefore osteoporosis should be evaluated in the management and follow-up of AS patients.

  2. Densities and isothermal compressibilities of ionic liquids - Modelling and application

    DEFF Research Database (Denmark)

    Abildskov, Jens; Ellegaard, Martin Dela; O’Connell, J.P.

    2010-01-01

    Two corresponding-states forms have been developed for direct correlation function integrals in liquids to represent pressure effects on the volume of ionic liquids over wide ranges of temperature and pressure. The correlations can be analytically integrated from a chosen reference density...... to provide a full equation of state for ionic liquids over reduced densities from 1.5 to more than 3.6. One approach is empirical with 3 parameters, the other is a 2-parameter theoretical form which is directly connected to a method for predicting gas solubilities in ionic liquids. Parameters for both...... to an entirely predictive method for ambient pressure densities and densities of compressed ionic liquids. Extensive comparisons are made with other techniques....

  3. Cortical high-density counterstream architectures.

    Science.gov (United States)

    Markov, Nikola T; Ercsey-Ravasz, Mária; Van Essen, David C; Knoblauch, Kenneth; Toroczkai, Zoltán; Kennedy, Henry

    2013-11-01

    Small-world networks provide an appealing description of cortical architecture owing to their capacity for integration and segregation combined with an economy of connectivity. Previous reports of low-density interareal graphs and apparent small-world properties are challenged by data that reveal high-density cortical graphs in which economy of connections is achieved by weight heterogeneity and distance-weight correlations. These properties define a model that predicts many binary and weighted features of the cortical network including a core-periphery, a typical feature of self-organizing information processing systems. Feedback and feedforward pathways between areas exhibit a dual counterstream organization, and their integration into local circuits constrains cortical computation. Here, we propose a bow-tie representation of interareal architecture derived from the hierarchical laminar weights of pathways between the high-efficiency dense core and periphery.

  4. Precision prediction for the cosmological density distribution

    Science.gov (United States)

    Repp, Andrew; Szapudi, István

    2018-01-01

    The distribution of matter in the Universe is approximately lognormal, and one can improve this approximation by characterizing the third moment (skewness) of the log density field. Thus, using Millennium Simulation phenomenology and building on previous work, we present analytic fits for the mean, variance and skewness of the log density field A, allowing prediction of these moments given a set of cosmological parameter values. We further show that a generalized extreme value (GEV) distribution accurately models A; we submit that this GEV behaviour is the result of strong intrapixel correlations, without which the smoothed distribution would tend towards a Gaussian (by the central limit theorem). Our GEV model (with the predicted values of the first three moments) yields cumulative distribution functions accurate to within 1.7 per cent for near-concordance cosmologies, over a range of redshifts and smoothing scales.

  5. Level-density parameter of nuclei at finite temperature

    International Nuclear Information System (INIS)

    Gregoire, C.; Kuo, T.T.S.; Stout, D.B.

    1991-01-01

    The contribution of particle-particle (hole-hole) and of particle-hole ring diagrams to the nuclear level-density parameter at finite temperature is calculated. We first derive the correlated grand potential with the above ring diagrams included to all orders by way of a finite temperature RPA equation. An expression for the correlated level-density parameter is then obtained by differentiating the grand potential. Results obtained for the 40 Ca nucleus with realistic matrix elements derived from the Paris potential are presented. The contribution of the RPA correlations is found to be important, being significantly larger than typical Hartree-Fock results. The temperature dependence of the level-density parameter derived in the present work is generally similar to that obtained in a schematic model. Comparison with available experimental data is discussed. (orig.)

  6. Two-body density matrix for closed s-d shell nuclei

    International Nuclear Information System (INIS)

    Dimitrova, S.S.; Kadrev, D.N.; Antonov, A.N.; Stoitsov, M.V.

    2000-01-01

    The two-body density matrix for 4 He, 16 O and 40 Ca within the Low-order approximation of the Jastrow correlation method is considered. Closed analytical expressions for the two-body density matrix, the center of mass and relative local densities and momentum distributions are presented. The effects of the short-range correlations on the two-body nuclear characteristics are investigated. (orig.)

  7. Density-dependent synthetic gauge fields using periodically modulated interactions

    OpenAIRE

    Greschner, Sebastian; Sun, G.; Poletti, D.; Santos, Luis

    2014-01-01

    We show that density-dependent synthetic gauge fields may be engineered by combining periodically modulated interactions and Raman-assisted hopping in spin-dependent optical lattices. These fields lead to a density-dependent shift of the momentum distribution, may induce superfluid-to-Mott insulator transitions, and strongly modify correlations in the superfluid regime. We show that the interplay between the created gauge field and the broken sublattice symmetry results, as well, in an intrig...

  8. Interaction effects in liquids with low electron densities

    International Nuclear Information System (INIS)

    Warren, W.W. Jr.

    1987-01-01

    The author discusses two complementary classes of systems in which strong electron-electron or electron-ion interactions appear at low electron densities. The first are the expanded liquid alkali metals (cesium) in which electron correlation effects have a profound effect on the magnetic properties on the metallic side of the metal-nonmetal transition. The second group are molten alkali halides containing low densities of localized electrons introduced, say, by dissolution of small amounts of excess metal. (Auth.)

  9. Density and phase equilibrium of the binary system methane + n-decane under high temperatures and pressures

    DEFF Research Database (Denmark)

    Regueira Muñiz, Teresa; Pantelide, Georgia; Yan, Wei

    2016-01-01

    isothermal compressibility values were obtained by differentiation from the Tammann-Tait correlation ofthe determined density values. Isobaric thermal expansion coefficients were also calculated based on differentiation from the isobaric fit of density data. We also measured the phase equilibrium...

  10. BONE MINERAL DENSITY AFTER LIVER TRANSPLANTATION

    Directory of Open Access Journals (Sweden)

    V. P. Buzulina

    2010-01-01

    Full Text Available Bone mineral density (BMD was estimated twice in 18 recipents of ortotopic liver transplantation. There was decreased BMD in axial so as in peripheral skeleton in early time and in vertebral or hip Ward triangle in late time following transplantation being lower in primary biliary cirrosis then in cirrosis following chronic virus hepatitis despite tacrolimus immunosupression without prednisolon. Tacrolimus immunosupression with prednisolon in primary biliary cirrosis patients in late postoperative time was associated with hard BMD lowering which correlated with glucocorticoid therapy duration and prednisolon cumulative dosis. 

  11. Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

    Science.gov (United States)

    Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

    2018-02-13

    In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H 2 and N 2 molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.

  12. Unified model of nuclear mass and level density formulas

    International Nuclear Information System (INIS)

    Nakamura, Hisashi

    2001-01-01

    The objective of present work is to obtain a unified description of nuclear shell, pairing and deformation effects for both ground state masses and level densities, and to find a new set of parameter systematics for both the mass and the level density formulas on the basis of a model for new single-particle state densities. In this model, an analytical expression is adopted for the anisotropic harmonic oscillator spectra, but the shell-pairing correlation are introduced in a new way. (author)

  13. Super liquid density target designs

    International Nuclear Information System (INIS)

    Pan, Y.L.; Bailey, D.S.

    1976-01-01

    The success of laser fusion depends on obtaining near isentropic compression of fuel to very high densities and igniting this fuel. To date, the results of laser fusion experiments have been based mainly on the exploding pusher implosion of fusion capsules consisting of thin glass microballoons (wall thickness of less than 1 micron) filled with low density DT gas (initial density of a few mg/cc). Maximum DT densities of a few tenths of g/cc and temperatures of a few keV have been achieved in these experiments. We will discuss the results of LASNEX target design calculations for targets which: (a) can compress fuel to much higher densities using the capabilities of existing Nd-glass systems at LLL; (b) allow experimental measurement of the peak fuel density achieved

  14. Conspecific negative density dependence in American beech

    Directory of Open Access Journals (Sweden)

    Benjamin S. Ramage

    2017-06-01

    Full Text Available Background One of the most important drivers of forest biodiversity is conspecific negative density dependence (CNDD, a reduction in performance when conspecific densities are high. While the majority of CNDD research has focused on tropical forests, evidence is mounting that CNDD may also play an important role in temperate forests. To further explore the potential reach of this phenomenon, we investigated CNDD in American beech (Fagus grandifolia in a mature mid-Atlantic forest. Methods We used bivariate point pattern analyses to examine spatial relationships between large beech trees and conspecific saplings, and we also contrasted these patterns with comparable patterns for heterospecifics. In addition, to address the possibility of dispersal limitation and the associated effects on spatial patterns, we analyzed seedling density as a function of adult conspecific abundance. Results We found that beech saplings were more repelled from large conspecifics than large heterospecifics, despite the fact that beech seedling density was positively correlated with beech basal area. However, saplings of other canopy tree species were also repelled from adult beech trees, suggesting a general suppressive effect. Nonetheless, the discrepancy between beech seedling and sapling densities beneath adult conspecifics suggests that beech seedling survival rates were reduced in vicinity of conspecific adults. Conclusions Regardless of the extent to which beech inhibits heterospecific trees, a negative effect on conspecific recruits may be critical for biodiversity maintenance. Without this conspecific suppression, a dense layer of shade-tolerant beech saplings could form beneath adult beech trees. If this were to occur, beech would have a substantial head-start following canopy disturbance, and this late-successional species could potentially dominate a stand in perpetuity, through repeated disturbance cycles.

  15. Characterising root density of peach trees in a semi-arid Chernozem to increase plant density

    Science.gov (United States)

    Paltineanu, Cristian; Septar, Leinar; Gavat, Corina; Chitu, Emil; Oprita, Alexandru; Moale, Cristina; Calciu, Irina; Vizitiu, Olga; Lamureanu, Gheorghe

    2016-01-01

    The available information on root system in fully mature peach orchards in semi-arid regions is insufficient. This paper presents a study on the root system density in an irrigated peach orchard from Dobrogea, Romania, using the trench technique. The old orchard has clean cultivation in inter-row and in-row. The objectives of the study were to: test the hypothesis that the roots of fully mature peach trees occupy the whole soil volume; find out if root repulsive effect of adjacent plants occurred for the rootstocks and soil conditions; find relationships between root system and soil properties and analyse soil state trend. Some soil physical properties were significantly deteriorated in inter-row versus in-row, mainly due to soil compaction induced by technological traffic. Density of total roots was higher in-row than inter-row, but the differences were not significant. Root density decreased more intensely with soil depth than with distance from tree trunks. Root density correlated with some soil properties. No repulsive effect of the roots of adjacent peach trees was noted. The decrease of root density with distance from trunk can be used in optimising tree arrangement. The conclusions could also be used in countries with similar growth conditions.

  16. Heterogeneity of spine bone density

    Energy Technology Data Exchange (ETDEWEB)

    Laskey, M.A.; Crisp, A.J.; Compston, J.E.; Khaw, K.-T. (Addenbrooke' s Hospital, Cambridge (United Kingdom))

    1993-05-01

    This short communication investigates how accurate bone density measured in the lumbar spine (L1-L4 or L2-L4) reflects the bone density of vertebrae where many compression fractures occur (T12 and L1). The ability of two dual-energy X-ray absorptiometers (Lunar DPX and Hologic QDR-1000) to determine the bone density of T12 was also investigated. (Author).

  17. Mammographic density measurements are not affected by mammography system.

    Science.gov (United States)

    Damases, Christine N; Brennan, Patrick C; McEntee, Mark F

    2015-01-01

    Mammographic density (MD) is a significant risk factor for breast cancer and has been shown to reduce the sensitivity of mammography screening. Knowledge of a woman's density can be used to predict her risk of developing breast cancer and personalize her imaging pathway. However, measurement of breast density has proven to be troublesome with wide variations in density recorded using radiologists' visual Breast Imaging Reporting and Data System (BIRADS). Several automated methods for assessing breast density have been proposed, each with their own source of measurement error. The use of differing mammographic imaging systems further complicates MD measurement, especially for the same women imaged over time. The purpose of this study was to investigate whether having a mammogram on differing manufacturer's equipment affects a woman's MD measurement. Raw mammographic images were acquired on two mammography imaging systems (General Electric and Hologic) one year apart and processed using VolparaDensity™ to obtain the Volpara Density Grade (VDG) and average volumetric breast density percentage (AvBD%). Visual BIRADS scores were also obtained from 20 expert readers. BIRADS scores for both systems showed strong positive correlation ([Formula: see text]; [Formula: see text]), while the VDG ([Formula: see text]; [Formula: see text]) and AvBD% ([Formula: see text]; [Formula: see text]) showed stronger positive correlations. Substantial agreement was shown between the systems for BIRADS ([Formula: see text]; [Formula: see text]), however, the systems demonstrated an almost perfect agreement for VDG ([Formula: see text]; [Formula: see text]).

  18. Importing low-density ideas to high-density revitalisation

    DEFF Research Database (Denmark)

    Arnholtz, Jens; Ibsen, Christian Lyhne; Ibsen, Flemming

    2016-01-01

    Why did union officials from a high-union-density country like Denmark choose to import an organising strategy from low-density countries such as the US and the UK? Drawing on in-depth interviews with key union officials and internal documents, the authors of this article argue two key points. Fi...

  19. Electron Correlations in Local Effective Potential Theory

    Directory of Open Access Journals (Sweden)

    Viraht Sahni

    2016-08-01

    Full Text Available Local effective potential theory, both stationary-state and time-dependent, constitutes the mapping from a system of electrons in an external field to one of the noninteracting fermions possessing the same basic variable such as the density, thereby enabling the determination of the energy and other properties of the electronic system. This paper is a description via Quantal Density Functional Theory (QDFT of the electron correlations that must be accounted for in such a mapping. It is proved through QDFT that independent of the form of external field, (a it is possible to map to a model system possessing all the basic variables; and that (b with the requirement that the model fermions are subject to the same external fields, the only correlations that must be considered are those due to the Pauli exclusion principle, Coulomb repulsion, and Correlation–Kinetic effects. The cases of both a static and time-dependent electromagnetic field, for which the basic variables are the density and physical current density, are considered. The examples of solely an external electrostatic or time-dependent electric field constitute special cases. An efficacious unification in terms of electron correlations, independent of the type of external field, is thereby achieved. The mapping is explicated for the example of a quantum dot in a magnetostatic field, and for a quantum dot in a magnetostatic and time-dependent electric field.

  20. Density excitations of a harmonically trapped ideal gas

    Indian Academy of Sciences (India)

    (a) Static structure factor; (b) characteristic frequency for trapped gas (full line) and free gas (dashed line) and ω=Ω (dash–dotted line). 4. Dynamic correlations. It is straightforward to show that the density-fluctuation correlation functions of the non-interacting gas take the simple form. Fqq' (t) = C(s) qq' (t) − e1. 2 (q2+q'2)u2.

  1. Chronic subdural hematoma fluid and its computerized tomographic density

    International Nuclear Information System (INIS)

    Masuzawa, Hideaki; Sato, Jinichi; Kamitani, Hiroshi; Yamashita, Midori

    1983-01-01

    Laboratory and in vivo CT analysis were performed on 19 chronic subdural hematomas and five subdural hygromas. In these 25 hematoma samples, red blood cells (RBC), hematocrit, and hemoglobin (Hgb) varied greatly, though, these values correlated well with the CT densities. Plasma protein content was fairly constant with an average of 7.1+-0.8g/dl. There were four hematoma samples with RBC of less than 20x10 4 μl or Hgb of less than 2.0g/dl. Their CT values ranged between 18 and 23 H.U., which were considered close to the in vivo serum level CT density. Five hygroma fluid showed no RBC and very little protein content of less than 0.4g/dl. CT density ranged between -2 and 13 H.U. The edge effect of the skull was experimentally studied using a phantom skull filled with water. This revealed a remarkable overshoot of the CT values within ten pixels from the inner wall of the skull. Visual observation of the original CT pictures revealed four low density hematomas and seven mixed density ones. When compared to the density of the ventricular cavity, all of the low density hematomas and the supernatant part of the mixed density ones were clearly higher in density. All five hygromas appeared CSF dense or lower. In conclusion, because of the edge effect by the skull, thin subdural fluids could not be diagnosed by CT alone. Thick subdural fluids could be differentiated as either hematoma or hygroma by their CT densities. Subdural hematomas had in vivo CT densities of at least serum level or approximately 20 H.U., while subdural hygromas had densities close to CSF. These characteristics were best appreciated by visual observation of the CT scan films. (J.P.N.)

  2. Mammography density estimation with automated volumetic breast density measurement

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Su Yeon; Kim, Eun Kyung; Kim, Min Jung; Moon, Hee Jung [Dept. of Radiology, Severance Hospital, Research Institute of Radiological Science, Yonsei University College of Medicine, Seoul (Korea, Republic of)

    2014-06-15

    To compare automated volumetric breast density measurement (VBDM) with radiologists' evaluations based on the Breast Imaging Reporting and Data System (BI-RADS), and to identify the factors associated with technical failure of VBDM. In this study, 1129 women aged 19-82 years who underwent mammography from December 2011 to January 2012 were included. Breast density evaluations by radiologists based on BI-RADS and by VBDM (Volpara Version 1.5.1) were compared. The agreement in interpreting breast density between radiologists and VBDM was determined based on four density grades (D1, D2, D3, and D4) and a binary classification of fatty (D1-2) vs. dense (D3-4) breast using kappa statistics. The association between technical failure of VBDM and patient age, total breast volume, fibroglandular tissue volume, history of partial mastectomy, the frequency of mass > 3 cm, and breast density was analyzed. The agreement between breast density evaluations by radiologists and VBDM was fair (k value = 0.26) when the four density grades (D1/D2/D3/D4) were used and moderate (k value = 0.47) for the binary classification (D1-2/D3-4). Twenty-seven women (2.4%) showed failure of VBDM. Small total breast volume, history of partial mastectomy, and high breast density were significantly associated with technical failure of VBDM (p 0.001 to 0.015). There is fair or moderate agreement in breast density evaluation between radiologists and VBDM. Technical failure of VBDM may be related to small total breast volume, a history of partial mastectomy, and high breast density.

  3. Correlations in Werner States

    International Nuclear Information System (INIS)

    Luo Shunlong; Li Nan

    2008-01-01

    Werner states are paradigmatic examples of quantum states and play an innovative role in quantum information theory. In investigating the correlating capability of Werner states, we find the curious phenomenon that quantum correlations, as quantified by the entanglement of formation, may exceed the total correlations, as measured by the quantum mutual information. Consequently, though the entanglement of formation is so widely used in quantifying entanglement, it cannot be interpreted as a consistent measure of quantum correlations per se if we accept the folklore that total correlations are measured (or rather upper bounded) by the quantum mutual information.

  4. Statistically enhanced promiscuity of structurally correlated patterns

    Science.gov (United States)

    Lukatsky, D. B.; Shakhnovich, E. I.

    2008-02-01

    We predict that patterns with correlated surface density of atoms have statistically higher promiscuity (ability to bind stronger to an arbitrary pattern) as compared with noncorrelated patterns with the same average surface density. We suggest that this constitutes a generic design principle for highly connected proteins (hubs) in protein interaction networks. We develop an analytical theory for this effect. We show that our key predictions are generic and independent, qualitatively, on the specific form of the interatomic interaction potential, provided it has a finite range.

  5. SYNTHESIS, CHARACTERIZATION AND DENSITY FUNCTIONAL ...

    African Journals Online (AJOL)

    Preferred Customer

    KEY WORDS: Monoacyl aniline, Synthesis, Density functional theory, Rotation barrier. INTRODUCTION ... on the electron density in the phenyl ring and the respective accelerating and decelerating effects on the rate of ... compounds were determined using Nujol mulls and of liquids either in dichloromethane or chloroform ...

  6. The Density of Sustainable Settlements

    DEFF Research Database (Denmark)

    Lauring, Michael; Silva, Victor; Jensen, Ole B.

    2010-01-01

    This paper is the initial result of a cross-disciplinary attempt to encircle an answer to the question of optimal densities of sustainable settlements. Urban density is an important component in the framework of sustainable development and influences not only the character and design of cities...

  7. density-dependent selection revisited

    Indian Academy of Sciences (India)

    Unknown

    phila under density-dependent selection. In a Drosophila culture with very high larval density the environment deteriorates in two ways over time: food tends to run out, and toxic nitrogenous metabolic wastes tend to accumulate. There is, thus, selection favouring the ability to develop fast under crowded conditions, and also ...

  8. Level density of 57Co

    International Nuclear Information System (INIS)

    Mishra, V.; Boukharouba, N.; Brient, C.E.; Grimes, S.M.; Pedroni, R.S.

    1994-01-01

    Levels in 57 Co have been studied in the region of resolved levels (E 57 Fe(p,n) 57 Co neutron spectrum with resolution ΔE∼5 keV. Seventeen previously unknown levels are located. Level density parameters in the continuum region are deduced from thick target measurements of the same reaction and additional level density information is deduced from Ericson fluctuation studies of the reaction 56 Fe(p,n) 56 Co. A set of level density parameters is found which describes the level density of 57 Co at energies up to 14 MeV. Efforts to obtain level density information from the 56 Fe(d,n) 57 Co reaction were unsuccessful, but estimates of the fraction of the deuteron absorption cross section corresponding to compound nucleus formation are obtained

  9. Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

    International Nuclear Information System (INIS)

    Helbig, N.; Fuks, J.I.; Tokatly, I.V.; Appel, H.; Gross, E.K.U.; Rubio, A.

    2011-01-01

    Graphical abstract: We solve a 1D N-electron system, with N small, by mapping it onto an N-dimensional one-electron problem. We compare the exact solutions to the results from adiabatic density and density matrix functionals for different physical situations. Highlights: ► Static and dynamical correlations. ► Memory dependence of exchange-correlation functionals in TDDFT. ► Linear and non-linear response. ► Laser-induced population control. - Abstract: To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem is solved exactly by exploiting the mapping of the 1D N-electron problem onto an N-dimensional single electron problem. We analyze the performance of the recently derived 1D local density approximation as well as the exact-exchange orbital functional for those systems. We show that the interaction with an external resonant laser field shows Rabi oscillations which are detuned due to the lack of memory in adiabatic approximations. To investigate situations where static correlations play a role, we consider the time-evolution of the natural occupation numbers associated to the reduced one-body density matrix. Those studies shed light on the non-locality and time-dependence of the exchange and correlation functionals in time-dependent density and density-matrix functional theories.

  10. Quantum Transport in Strongly Correlated Systems

    DEFF Research Database (Denmark)

    Bohr, Dan

    2007-01-01

    the density matrix renormalization group (DMRG) method. We present two DMRG setups for calculating the linear conductance of strongly correlated nanostructures in the infinitesimal source-drain voltage regime. The first setup describes the leads by modified real-space tight-binding chains, whereas the second...... screening plays a much less significant role than in bulk systems due to the reduced size of the objects, therefore making it necessary to consider the importance of correlations between electrons. The work presented in this thesis deals with quantum transport through strongly correlated systems using....... Thus both coherence and correlation effects are important in this model, and the methods applied should be able to handle both these effects rigorously. We present the DMRG setup for this model and benchmark against existing Greens function results for the model. Then we present initial DMRG results...

  11. Lung density as measured by computerized tomography: implications for radiotherapy

    International Nuclear Information System (INIS)

    Van Dyk, J.; Keane, T.J.; Rider, W.D.

    1982-01-01

    Accurate dose calculations for radiotherapy planning require a detailed knowledge of the internal anatomy of the patient both in terms of geometry and density. Computed tomography (CT) is presently the best means of providing these data. Fifty-eight patients who had scans of the thorax for radiotherapy planning were studied. The CT numbers were converted to relative electron densities and average lung densities were obtained for every patient. A linear correlation of lung density with age was found with the mean lung density of 0.35 at an age 5 years and 0.19 at an age of 80. The effect of scanning the patient under full inspiration, full expiration or normal shallow breathing conditions was analyzed. At the age of 5 years the expiration and inspiration average lung densities were 0.36 and 0.20, while at the age of 80 years they were 0.22 and 0.16, respectively. Respiratory volume changes were linearly correlated with changes in relative electron density. Differences in lung density between expiration and inspiration scans were found to demonstrate a similar trend with age as the relationship between vital capacity and age. The dosimetric and the possible clinical implications of lung density measurements for radiotherapy are considered. In particular, dose calculations were performed using scans taken under a number of different respiratory conditions. Doses calculated for a single cobalt-60 beam can differ by more than 25% when comparing a full inspiration scan to a normal breathing scan. A similar comparison for a parallel pair distribution on the lung yields a difference of about 3% while a typical three field technique for treating cancer of the esophagus shows a difference of nearly 10%

  12. Density of asphalt paving mixtures: Measurements, variations, and influencing factors

    International Nuclear Information System (INIS)

    Solaimanian, M.

    1990-01-01

    The first part describes the results of a research study to determine the effectiveness of the Troxler Model 4640 Thin Lift Nuclear Density Gauge. The densities obtained from cores and the nuclear density gauge from seven construction projects were compared. A linear regression technique was used to investigate how well the core densities could be predicted from nuclear densities. Correlation coefficients were determined to indicate the degree of correlation between the core and nuclear densities. Using a statistical analysis technique, the range of differences between core and nuclear measurements was established for specified confidence levels for each project. Analysis of the data indicated that the accuracy of this gauge is highly material dependent. While acceptable results were obtained with limestone mixtures, the gauge did not perform satisfactorily with mixtures containing siliceous aggregate. The data presented in this paper indicate that the gauge could be used as a quality control tool provided that a calibration is developed for each project. The maximum theoretical specific gravities of asphalt-aggregate paving mixtures obtained from different methods were compared. The study included experimental work and analysis of the resulting data. The agreement between results obtained from the Texas C-14 method and the Rice method were excellent. Results obtained by backcalculating theoretical maximum densities from a single Rice test were also found to be satisfactory. Theoretical approach based on bulk specific gravity of aggregate is not recommended because of yielding significantly low theoretical maximum specific gravities and high relative densities. The last two parts summarize density levels and corresponding variations obtained from fifty-seven construction projects throughout the state of Texas

  13. Bayesian error estimation in density-functional theory

    DEFF Research Database (Denmark)

    Mortensen, Jens Jørgen; Kaasbjerg, Kristen; Frederiksen, Søren Lund

    2005-01-01

    We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies...

  14. Time-dependent quantum fluid density functional theory of hydrogen ...

    Indian Academy of Sciences (India)

    WINTEC

    derived in our laboratory by combining density functional theory and quantum fluid dynamics in three- dimensional space. In continuation of the .... repulsion, electron-nuclear Coulomb attraction, ex- change and correlation interactions, ..... Eberly J H, Grobe R, Law C K and Su Q 1992 Adv. At. Mol. Opt. Phys. Suppl. 1 301. 8.

  15. Pairing renormalization and regularization within the local density approximation

    International Nuclear Information System (INIS)

    Borycki, P.J.; Dobaczewski, J.; Nazarewicz, W.; Stoitsov, M.V.

    2006-01-01

    We discuss methods used in mean-field theories to treat pairing correlations within the local density approximation. Pairing renormalization and regularization procedures are compared in spherical and deformed nuclei. Both prescriptions give fairly similar results, although the theoretical motivation, simplicity, and stability of the regularization procedure make it a method of choice for future applications

  16. Role of Echogenic Amniotic Fluid Particles and Optical Density in ...

    African Journals Online (AJOL)

    This study was aimed to correlate echogenic amniotic fluid particle size (AFPS) in late third trimester to fetal lung maturity and amniotic fluid optical density (AFOD) at labor. AFPS were measured with specified criteria by real time transabdominal USG (3.5MHz) while Amniotic Fluid Index (AFI) was measured during routine ...

  17. Current density functional theory for optical spectra : A polarization functional

    NARCIS (Netherlands)

    Boeij, P.L. de; Kootstra, F.; Berger, J.A.; Leeuwen, R. van; Snijders, J.G.

    2001-01-01

    In this paper we present a new approach to calculate optical spectra, which for the first time uses a polarization dependent functional within current density functional theory (CDFT), which was proposed by Vignale and Kohn. This polarization dependent functional includes exchange-correlation (xc)

  18. Anomalous density of states in hybrid normal metal–superconductor ...

    Indian Academy of Sciences (India)

    locally modifies the N metal electronic properties, including the local density of states. (LDOS). ... metal. The incident electron and reflected hole phases are correlated and coupled to the superconducting condensate phase [5]. This Andreev process does not involve ... A fresh-cut Pt–Ir wire was used as the STM tip. A STM ...

  19. EFFECTS OF CAGING DENSITY ON PITUITARY AND TESTICLE RELATED RESPONSES

    Science.gov (United States)

    Effects of caging density on pituitary and testicle related responses A significant negative correlation between the incidence of testicular interstitial cell tumors (ICT) and of pituitary tumors (PT) in control male F344 rats is reported associated with the number of ani...

  20. Charge density wave dynamics from ultrafast XUV ARPES

    Directory of Open Access Journals (Sweden)

    Frassetto F.

    2013-03-01

    Full Text Available Ultrafast angle–resolved XUV photoemission reveals the time- and momentum-dependent electronic structure of 1T–TaS2, a hybrid Mott and charge-density-wave insulator. Both electronic orderings melt well before the lattice responds, suggesting that electronic correlations play a role not just in the Mott localization but in the CDW ordering as well.