Optimized auxiliary basis sets for density fitted post-Hartree-Fock calculations of lanthanide containing molecules

NASA Astrophysics Data System (ADS)

Chmela, Jiří; Harding, Michael E.

2018-06-01

Optimised auxiliary basis sets for lanthanide atoms (Ce to Lu) for four basis sets of the Karlsruhe error-balanced segmented contracted def2 - series (SVP, TZVP, TZVPP and QZVPP) are reported. These auxiliary basis sets enable the use of the resolution-of-the-identity (RI) approximation in post Hartree-Fock methods - as for example, second-order perturbation theory (MP2) and coupled cluster (CC) theory. The auxiliary basis sets are tested on an enlarged set of about a hundred molecules where the test criterion is the size of the RI error in MP2 calculations. Our tests also show that the same auxiliary basis sets can be used together with different effective core potentials. With these auxiliary basis set calculations of MP2 and CC quality can now be performed efficiently on medium-sized molecules containing lanthanides.

Quality Management and Self Assessment Tools for Public Libraries.

ERIC Educational Resources Information Center

Evans, Margaret Kinnell

This paper describes a two-year study by the British Library Research and Innovation Centre that examined the potential of self-assessment for public library services. The approaches that formed the basis for the investigation were the Business Excellence Model, the Quality Framework, and the Democratic Approach. Core values were identified by…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Walston, S; Rowland, M; Campbell, K

It is difficult to track to the location of a melted core in a GE BWR with Mark I containment during a beyond-design-basis accident. The Cooper Nuclear Station provided a baseline of normal material distributions and shielding configurations for the GE BWR with Mark I containment. Starting with source terms for a design-basis accident, methods and remote observation points were investigated to allow tracking of a melted core during a beyond-design-basis accident. The design of the GE BWR with Mark-I containment highlights an amazing poverty of expectations regarding a common mode failure of all reactor core cooling systems resulting inmore » a beyond-design-basis accident from the simple loss of electric power. This design is shown in Figure 1. The station blackout accident scenario has been consistently identified as the leading contributor to calculated probabilities for core damage. While NRC-approved models and calculations provide guidance for indirect methods to assess core damage during a beyond-design-basis loss-of-coolant accident (LOCA), there appears to be no established method to track the location of the core directly should the LOCA include a degree of fuel melt. We came to the conclusion that - starting with detailed calculations which estimate the release and movement of gaseous and soluble fission products from the fuel - selected dose readings in specific rooms of the reactor building should allow the location of the core to be verified.« less

Methodological and Pedagogical Potential of Reflection in Development of Contemporary Didactics

ERIC Educational Resources Information Center

Chupina, Valentina A.; Pleshakova, Anastasiia Yu.; Konovalova, Maria E.

2016-01-01

Applicability of the issue under research is preconditioned by the need of practical pedagogics to expand methodological and methodical tools of contemporary didactics. The purpose of the article is to detect the methodological core of reflection as a form of thinking and to provide insight thereunto on the basis of systematic attributes of the…

Developing Professional Identity in LIS?

ERIC Educational Resources Information Center

Hussey, Lisa K.; Campbell-Meier, Jennifer

2016-01-01

Identity is the core of who we are as individuals. It shapes how we present ourselves, our expectations of how we interact with others and their treatment of us, and forms the basis of what we believe are our capabilities and potential. Identity is not limited to individuals, but also includes groups, such as clubs, organizations, and professions.…

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

NASA Astrophysics Data System (ADS)

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S. A.; Rehr, J. J.; Yabana, K.; Prendergast, David

2018-05-01

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.

Fast and accurate 3D tensor calculation of the Fock operator in a general basis

NASA Astrophysics Data System (ADS)

Khoromskaia, V.; Andrae, D.; Khoromskij, B. N.

2012-11-01

The present paper contributes to the construction of a “black-box” 3D solver for the Hartree-Fock equation by the grid-based tensor-structured methods. It focuses on the calculation of the Galerkin matrices for the Laplace and the nuclear potential operators by tensor operations using the generic set of basis functions with low separation rank, discretized on a fine N×N×N Cartesian grid. We prove the Ch2 error estimate in terms of mesh parameter, h=O(1/N), that allows to gain a guaranteed accuracy of the core Hamiltonian part in the Fock operator as h→0. However, the commonly used problem adapted basis functions have low regularity yielding a considerable increase of the constant C, hence, demanding a rather large grid-size N of about several tens of thousands to ensure the high resolution. Modern tensor-formatted arithmetics of complexity O(N), or even O(logN), practically relaxes the limitations on the grid-size. Our tensor-based approach allows to improve significantly the standard basis sets in quantum chemistry by including simple combinations of Slater-type, local finite element and other basis functions. Numerical experiments for moderate size organic molecules show efficiency and accuracy of grid-based calculations to the core Hamiltonian in the range of grid parameter N3˜1015.

Composite Sandwich Structures for Shock Mitigation and Energy Absorption

DTIC Science & Technology

2016-06-28

analysis of the blast performance of foam -core, composite sandwich panels was that on a per unit areal weight density basis, lighter and more crushable... foam cores offered greater blast resistance and energy absorption than the heavier and stronger foam cores. This was found to be the case even on an...absolute weight basis for cuNed sandwich panels and panels subjected to underwater blast. 15. SUBJECT TERMS composite; foam -core sandwich; blast

Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Jaffe, R. L.; Langhoff, S. R.; Partridge, H.; Mascarello, F. G.

1985-01-01

Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.

Vibrational spectra, DFT quantum chemical calculations and conformational analysis of P-iodoanisole.

PubMed

Arivazhagan, M; Anitha Rexalin, D; Geethapriya, J

2013-09-01

The solid phase FT-IR and FT-Raman spectra of P-iodoanisole (P-IA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by ab initio (HF) and density functional theory (B3LYP) methods with LanL2DZ as basis set. The potential energy surface scan for the selected dihedral angle of P-IA has been performed to identify stable conformer. The optimized structure parameters and vibrational wavenumbers of stable conformer have been predicted by density functional B3LYP method with LanL2DZ (with effective core potential representations of electrons near the nuclei for post-third row atoms) basis set. The nucleophilic and electrophilic sites obtained from the molecular electrostatic potential (MEP) surface were calculated. The temperature dependence of thermodynamic properties has been analyzed. Several thermodynamic parameters have been calculated using B3LYP with LanL2DZ basis set. Copyright © 2013 Elsevier B.V. All rights reserved.

Core-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules.

PubMed

Amaral, Paulo H R; Mohallem, José R

2017-05-21

A previous theory of separation of motions of core and valence fractions of electrons in a molecule [J. R. Mohallem et al., Chem. Phys. Lett. 501, 575 (2011)] is invoked as basis for the useful concept of Atoms-in-Molecules (AIM) in the stockholder scheme. The output is a new tool for the analysis of the chemical bond that identifies core and valence electron density fractions (core-valence stockholder AIM (CVSAIM)). One-electron effective potentials for each atom are developed, which allow the identification of the parts of the AIM which move along with the nuclei (cores). This procedure results in a general method for obtaining effective masses that yields accurate non-adiabatic corrections to vibrational energies, necessary to attain cm -1 accuracy in molecular spectroscopy. The clear-cut determination of the core masses is exemplified for either homonuclear (H 2 + , H 2 ) or heteronuclear (HeH + , LiH) molecules. The connection of CVSAIM with independent physically meaningful quantities can resume the question of whether they are observable or not.

Core-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules

PubMed Central

Amaral, Paulo H. R.; Mohallem, José R.

2017-01-01

A previous theory of separation of motions of core and valence fractions of electrons in a molecule [J. R. Mohallem et al., Chem. Phys. Lett. 501, 575 (2011)] is invoked as basis for the useful concept of Atoms-in-Molecules (AIM) in the stockholder scheme. The output is a new tool for the analysis of the chemical bond that identifies core and valence electron density fractions (core-valence stockholder AIM (CVSAIM)). One-electron effective potentials for each atom are developed, which allow the identification of the parts of the AIM which move along with the nuclei (cores). This procedure results in a general method for obtaining effective masses that yields accurate non-adiabatic corrections to vibrational energies, necessary to attain cm−1 accuracy in molecular spectroscopy. The clear-cut determination of the core masses is exemplified for either homonuclear (H2+, H2) or heteronuclear (HeH+, LiH) molecules. The connection of CVSAIM with independent physically meaningful quantities can resume the question of whether they are observable or not. PMID:28527456

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

DOE PAGES

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; ...

2018-02-07

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context ofmore » extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.« less

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context ofmore » extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.« less

Electronic structure and spectra of the RbHe van der Waals system including spin orbit interaction

NASA Astrophysics Data System (ADS)

Dhiflaoui, Jamila; Bejaoui, Mohamed; Berriche, Hamid

2017-12-01

The potential energy interaction, the spectroscopic properties and dipole functions of the RbHe van der Waals dimer have been investigated. We used a one-electron pseudopotential approach and large Gaussian basis sets to represent the two atoms Rb and He. The Rb+ core and the electron-He interactions were replaced by semi-local pseudopotentials and a core-core interaction is included. Therefore, the number of active electrons of RbHe is reduced to only one electron. Consequently, the potential energy curves and dipole moments for many electronic states dissociating into Rb(5s,5p,4d,6s,6p,5d,7s)+He are performed at the SCF level. In addition, the spin-orbit coupling is included in the calculation. The Rb+He interaction, in its ground state, is taken from accurate CCSD (T) calculations and fitted to an analytical expression for a better description of the potential in all internuclear ranges. The spectroscopic properties of the RbHe electronic states are extracted. The comparison of these constants has shown a very good agreement for the ground state as well as for the lower excited states when compared with existing theoretical and experimental studies.

Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer

NASA Astrophysics Data System (ADS)

Song, Bo; Waldrop, Jonathan M.; Wang, Xiaopo; Patkowski, Konrad

2018-01-01

We have developed a new krypton-krypton interaction-induced isotropic dipole polarizability curve based on high-level ab initio methods. The determination was carried out using the coupled-cluster singles and doubles plus perturbative triples method with very large basis sets up to augmented correlation-consistent sextuple zeta as well as the corrections for core-core and core-valence correlation and relativistic effects. The analytical function of polarizability and our recently constructed reference interatomic potential [J. M. Waldrop et al., J. Chem. Phys. 142, 204307 (2015)] were used to predict the thermophysical and electromagnetic properties of krypton gas. The second pressure, acoustic, and dielectric virial coefficients were computed for the temperature range of 116 K-5000 K using classical statistical mechanics supplemented with high-order quantum corrections. The virial coefficients calculated were compared with the generally less precise available experimental data as well as with values computed from other potentials in the literature {in particular, the recent highly accurate potential of Jäger et al. [J. Chem. Phys. 144, 114304 (2016)]}. The detailed examination in this work suggests that the present theoretical prediction can be applied as reference values in disciplines involving thermophysical and electromagnetic properties of krypton gas.

All-electron molecular Dirac-Hartree-Fock calculations - Properties of the group IV monoxides GeO, SnO, and PbO

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1993-01-01

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1991-01-01

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

Theoretical study of LiK and LiK+ in adiabatic representation

NASA Astrophysics Data System (ADS)

Al-dossary, Omar M.; Khelifi, Neji

2014-01-01

The potential energy curves have been calculated for the electronic states of the molecule LiK within the range 3 to 300 a.u., of the internuclear distance R. Using an ab initio method, through a semiempirical spin-orbit pseudo-potential for the Li (1 s 2) and K (1 s 22 s 22 p 63 s 23 p 6) cores and core valence correlation correction added to the electrostatic Hamiltonian with Gaussian basis sets for both atoms. The core valence effects including core-polarization and core-valence correlation are taken into account by using an l-dependent core-polarization potential. The molecular orbitals have been derived from self-consistent field (SCF) calculation. The spectroscopic constants, dipole moments and vibrational levels of the lowest electronic states of the LiK molecule dissociating into K (4 s, 4 p, 5 s, 3 d, and 5 p) + Li (2 s, 2 p, 3 s, and 3 p) in 1, 3Σ, 1, 3Π, and 1, 3Δ symmetries. Adiabatic results are also reported for 2Σ, 2Π, and 2Δ electronic states of the molecular ion LiK+ dissociating into Li (2 s, 2 p, 3 s, and 3 p) + K+ and Li+ + K (4 s, 4 p, 5 s, 3 d, and 5 p). The comparison of the present results with those available in the literature shows a very good agreement in spectroscopic constants of some lowest states of the LiK and LiK+ molecules, especially with the available theoretical works. The existence of numerous avoided crossing between electronic states of 2Σ and 2Π symmetries is related to the charge transfer process between the two ionic systems Li+K and LiK+.

A study of ingestion and dispersion of engine exhaust products in trailing vortex systems

NASA Technical Reports Server (NTRS)

Nielsen, J. N.; Stahara, S. S.; Woolley, J. P.

1973-01-01

Analysis has been made of the ingestion and dispersion of engine exhaust products into the trailing vortex system of supersonic aircraft flying in the stratosphere. The rate of mixing between the supersonic jet and the co-flowing supersonic stream was found to be an order of magnitude less than would be expected on the basis of subsonic eddy-viscosity results. The length of the potential core was 66 nozzle exit radii so that the exhaust gases remain at elevated temperatures and concentrations over much longer distances than previsously estimated. Ingestion started at the end of the potential core and all hot gas from the engine was ingested into the trailing vortex within two core lengths. Comparison between the buoyancy calculations for the supersonic case with nondimensionalized subsonic aircraft contrail data on wake spreading showed good agreement. Velocity and temperature profiles have been specified at various stages of the wake, and the analysis in this report can be used to predict variations of concentrations of species such as nitrogen oxides under conditions of chemical reaction.

Revised model core potentials for third-row transition-metal atoms from Lu to Hg

NASA Astrophysics Data System (ADS)

Mori, Hirotoshi; Ueno-Noto, Kaori; Osanai, You; Noro, Takeshi; Fujiwara, Takayuki; Klobukowski, Mariusz; Miyoshi, Eisaku

2009-07-01

We have produced new relativistic model core potentials (spdsMCPs) for the third-row transition-metal atoms from Lu to Hg explicitly treating explicitly 5s and 5p electrons in addition to 5d and 6s electrons in the same manner for the first- and second-row transition-metal atoms given in the previous Letters [Y. Osanai, M.S. Mon, T. Noro, H. Mori, H. Nakashima, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 452 (2008) 210; Y. Osanai, E. Soejima, T. Noro, H. Mori, M.S. Mon, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 463 (2008) 230]. Using suitable correlating functions with the split-valence MCP functions, we demonstrate that the present MCP basis sets show reasonable performance in describing the electronic structures of atoms and molecules, bringing about accurate excitation energies for atoms and proper spectroscopic constants for Au 2, Hg 2, and AuH.

Ferromagnetic behavior and exchange bias effect in akaganeite nanorods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tadic, Marin, E-mail: marint@vinca.rs; Milosevic, Irena; Motte, Laurence

We report ferromagnetic-like properties and exchange bias effect in akaganeite (β-FeOOH) nanorods. They exhibit a Néel temperature T{sub N} = 259 K and ferromagnetic-like hysteresis behavior both below and above T{sub N}. An exchange bias effect is observed below T{sub N} and represents an interesting behavior for akaganeite nanorods. These results are explained on the basis of a core-shell structure in which the core has bulk akaganeite magnetic properties (i.e., antiferromagnetic ordering) while the shell exhibits a disordered spin state. Thus, the nanorods show ferromagnetic properties and an exchange bias effect at the same time, increasing their potential for use in practical applications.

Hierarchical self-assembly of nanoparticles in polymer matrix and the nature of the interparticle interaction

NASA Astrophysics Data System (ADS)

Lin, Yu-Chiao; Chen, Chun-Yu; Chen, Hsin-Lung; Hashimoto, Takeji; Chen, Show-An; Li, Yen-Cheng

2015-06-01

Using small angle X-ray scattering (SAXS), we elucidated the spatial organization of palladium (Pd) nanoparticles (NPs) in the polymer matrix of poly(2-vinylpyridine) (P2VP) and the nature of inter-nanoparticle interactions, where the NPs were synthesized in the presence of P2VP by the reduction of palladium acetylacetonate (Pd(acac)2). The experimental SAXS profiles were analysed on the basis of a hierarchical structure model considering the following two types of interparticle potential: (i) hard-core repulsion only (i.e., the hard-sphere interaction) and (ii) hard-core repulsion together with an attractive potential well (i.e., the sticky hard-sphere interaction). The corresponding theoretical scattering functions, which were used for analysing the experimental SAXS profiles, were obtained within the context of the Percus-Yevick closure and the Ornstein-Zernike equation in the fundamental liquid theory. The analyses revealed that existence of the attractive potential well is indispensable to account for the experimental SAXS profiles. Moreover, the morphology of the hybrids was found to be characterized by a hierarchical structure with three levels, where about six primary NPs with the diameter of ca. 1.8 nm (level one) formed local clusters (level two), and these clusters aggregated to build up a large-scale mass-fractal structure (level three) with the fractal dimension of ca. 2.3. The scattering function developed here is of general use for quantitatively characterizing the morphological structures of polymer/NP hybrids and, in particular, for exploring the interaction potential of the NPs on the basis of the fundamental liquid theory.

Armor systems including coated core materials

DOEpatents

Chu, Henry S [Idaho Falls, ID; Lillo, Thomas M [Idaho Falls, ID; McHugh, Kevin M [Idaho Falls, ID

2012-07-31

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Armor systems including coated core materials

DOEpatents

Chu, Henry S; Lillo, Thomas M; McHugh, Kevin M

2013-10-08

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Distribution and Rate of Methane Oxidation in Sediments of the Florida Everglades †

PubMed Central

King, Gary M.; Roslev, Peter; Skovgaard, Henrik

1990-01-01

Rates of methane emission from intact cores were measured during anoxic dark and oxic light and dark incubations. Rates of methane oxidation were calculated on the basis of oxic incubations by using the anoxic emissions as an estimate of the maximum potential flux. This technique indicated that methane oxidation consumed up to 91% of the maximum potential flux in peat sediments but that oxidation was negligible in marl sediments. Oxygen microprofiles determined for intact cores were comparable to profiles measured in situ. Thus, the laboratory incubations appeared to provide a reasonable approximation of in situ activities. This was further supported by the agreement between measured methane fluxes and fluxes predicted on the basis of methane profiles determined by in situ sampling of pore water. Methane emissions from peat sediments, oxygen concentrations and penetration depths, and methane concentration profiles were all sensitive to light-dark shifts as determined by a combination of field and laboratory analyses. Methane emissions were lower and oxygen concentrations and penetration depths were higher under illuminated than under dark conditions; the profiles of methane concentration changed in correspondence to the changes in oxygen profiles, but the estimated flux of methane into the oxic zone changed negligibly. Sediment-free, root-associated methane oxidation showed a pattern similar to that for methane oxidation in the core analyses: no oxidation was detected for roots growing in marl sediment, even for roots of Cladium jamaicense, which had the highest activity for samples from peat sediments. The magnitude of the root-associated oxidation rates indicated that belowground plant surfaces may not markedly increase the total capacity for methane consumption. However, the data collectively support the notion that the distribution and activity of methane oxidation have a major impact on the magnitude of atmospheric fluxes from the Everglades. PMID:16348299

Ab initio relativistic effective potentials with spin--orbit operators. III. Rb through Xe

DOE Office of Scientific and Technical Information (OSTI.GOV)

LaJohn, L.A.; Christiansen, P.A.; Ross, R.B.

A refined version of the ''shape consistent'' effective potential procedure of Christiansen, Lee, and Pitzer was used to compute averaged relativistic effective potentials (AREP) and spin--orbit operators for the elements Rb through Xe. Particular attention was given to the partitioning of the core and valence space and, where appropriate, more than one set of potentials is provided. These are tabulated in analytic form. Gaussian basis sets with contraction coefficients for the lowest energy state of each atom are given. The reliability of the transition metal AREPs was examined by comparing computed atomic excitation energies with accurate all-electron relativistic values. Themore » spin--orbit operators were tested in calculations on selected atoms.« less

Theoretical investigation of gas-surface interactions

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1992-01-01

The investigation into the appearance of intruder states from the negative continuum when some of the two-electron integrals were omitted was completed. The work shows that, provided all integrals involving core contracted functions in an atomic general contraction are included, or that the core functions are radially localized, meaningful results are obtained and intruder states do not appear. In the area of program development, the Dirac-Hartree-Fock (DHF) program for closed-shell polyatomic molecules was extended to permit Kramers-restricted open-shell DHF calculations with one electron in an open shell or one hole in a closed shell, or state-averaged DHF calculations over several particle or hole doublet states. One application of the open-shell code was to the KO molecule. Another major area of program development is the transformation of integrals from the scalar basis in which they are generated to the 2-spinor basis employed in parts of the DHF program, and hence to supermatrix form. Particularly concerning the omission of small component integrals, and with increase in availability of disk space, it is now possible to consider transforming the integrals. The use of ordered integrals, either in the scalar basis or in the 2-spinor basis, would considerably speed up the construction of the Fock matrix, and even more so if supermatrices were constructed. A considerable amount of effort was spent on analyzing the integral ordering and tranformation for the DHF program. The work of assessing the reliability of the relativistic effective core potentials (RECPs) was continued with calculation of the group IV monoxides. The perturbation of the metal atom provided by oxygen is expected to be larger than that provided by hydrogen and thus provide a better test of the qualification of the RECPs. Calculations on some platinum hydrides were carried out at nonrelativistic (NR), perturbation theory (PT) and DHF levels. Reprints of four papers describing this work are included.

Collection, analysis, and age-dating of sediment cores from 56 U.S. lakes and reservoirs sampled by the U.S. Geological Survey, 1992-2001

USGS Publications Warehouse

Van Metre, Peter; Wilson, Jennifer T.; Fuller, Christopher C.; Callender, Edward; Mahler, Barbara J.

2004-01-01

The U.S. Geological Survey Reconstructed Trends National Synthesis study collected sediment cores from 56 lakes and reservoirs between 1992 and 2001 across the United States. Most of the sampling was conducted as part of the National Water-Quality Assessment (NAWQA) Program. The primary objective of the study was to determine trends in particle-associated contaminants in response to urbanization; 47 of the 56 lakes are in or near one of 20 U.S. cities. Sampling was done with gravity, piston, and box corers from boats and push cores from boats or by wading, depending on the depth of water and thickness of sediment being sampled. Chemical analyses included major and trace elements, organochlorine pesticides, polychlorinated biphenyls, polycyclic aromatic hydrocarbons, cesium-137, and lead-210. Age-dating of the cores was done on the basis of radionuclide analyses and the position of the pre-reservoir land surface in the reservoir and, in a few cases, other chemical or lithologic depth-date markers. Dates were assigned in many cores on the basis of assumed constant mass accumulation between known depth-date markers. Dates assigned were supported using a variety of other date markers including first occurrence and peak concentrations of DDT and polychlorinated biphenyls and peak concentration of lead. A qualitative rating was assigned to each core on the basis of professional judgment to indicate the reliability of age assignments. A total of 122 cores were collected from the 56 lakes and age dates were assigned to 113 of them, representing 54 of the 56 lakes. Seventy-four of the 122 cores (61 percent) received a good rating for the assigned age dates, 28 cores (23 percent) a fair rating, and 11 cores (9 percent) a poor rating; nine cores (7 percent) had no dates assigned. An analysis of the influence of environmental factors on the apparent quality of age-dating of the cores concluded that the most important factor was the mass accumulation rate (MAR) of sediment: the greater the MAR, the better the temporal discretization in the samples and the less important the effects of postdepositional sediment disturbance. These age-dated sediment cores provide the basis for local-, regional-, and national-scale interpretations of water-quality trends.

Distribution and transport of total mercury and methylmercury in mercury-contaminated sediments in reservoirs and wetlands of the Sudbury River, east-central Massachusetts

USGS Publications Warehouse

Colman, John A.; Waldron, Marcus C.; Breault, Robert F.; Lent, Robert M.

1999-01-01

Total mercury and methylmercury were measured in 4 reservoir cores and 12 wetland cores from Sudbury River. The distribution of total mercury and methylmercury in these cores was evaluated to determine the potential for total mercury and methylmercury transport from reservoir and wetlands sediments to the water column. Concentrations of methylmercury were corrected for an analytical artifact introduced during the separation distillation used in the analysis procedure. Corrected methylmercury concentrations correlated with total mercury concentrations in bulk sediment from below the top layers of reservoir and wetland cores; methylmercury concentrations at the top layers of cores were relatively high, however, and were not correlated with total mercury concentrations. Concentrations of methylmercury in pore water were positively correlated with methylmercury concentrations in the bulk sediment. High concentrations of total mercury and methylmercury in sediment (73 and 0.047 micrograms per gram dry-weight basis, respectively) contributed less to the water column in the reservoir than in the wetlands probably because of burial by low concentration sediment and differences in the processes available to transport mercury from the sediments to the water in the reservoirs, as compared to the wetlands .

Computational study of the electronic spectra of the rare gas fluorohydrides HRgF (Rg = Ar, Kr, Xe, Rn)

NASA Astrophysics Data System (ADS)

van Hoeve, Miriam D.; Klobukowski, Mariusz

2018-03-01

Simulation of the electronic spectra of HRgF (Rg = Ar, Kr, Xe, Rn) was carried out using the time-dependent density functional method, with the CAMB3LYP functional and several basis sets augmented with even-tempered diffuse functions. A full spectral assignment for the HRgF systems was done. The effect of the rare gas matrix on the HRgF (Rg = Ar and Kr) spectra was investigated and it was found that the matrix blue-shifted the spectra. Scalar relativistic effects on the spectra were also studied and it was found that while the excitation energies of HArF and HKrF were insignificantly affected by relativistic effects, most of the excitation energies of HXeF and HRnF were red-shifted. Spin-orbit coupling was found to significantly affect excitation energies in HRnF. Analysis of performance of the model core potential basis set relative to all-electron (AE) basis sets showed that the former basis set increased computational efficiency and gave results similar to those obtained with the AE basis set.

Investigating the International Classification of Functioning, Disability, and Health (ICF) Framework to Capture User Needs in the Concept Stage of Rehabilitation Technology Development.

PubMed

Sivan, Manoj; Gallagher, Justin; Holt, Ray; Weightman, Andy; Levesley, Martin; Bhakta, Bipin

2014-01-01

This study evaluates whether the International Classification of Functioning, Disability, and Health (ICF) framework provides a useful basis to ensure that key user needs are identified in the development of a home-based arm rehabilitation system for stroke patients. Using a qualitative approach, nine people with residual arm weakness after stroke and six healthcare professionals with expertise in stroke rehabilitation were enrolled in the user-centered design process. They were asked, through semi-structured interviews, to define the needs and specification for a potential home-based rehabilitation device to facilitate self-managed arm exercise. The topic list for the interviews was derived by brainstorming ideas within the clinical and engineering multidisciplinary research team based on previous experience and existing literature in user-centered design. Meaningful concepts were extracted from questions and responses of these interviews. These concepts obtained were matched to the categories within the ICF comprehensive core set for stroke using ICF linking rules. Most of the concepts extracted from the interviews matched to the existing ICF Core Set categories. Person factors like gender, age, interest, compliance, motivation, choice, and convenience that might determine device usability are yet to be categorized within the ICF comprehensive core set. The results suggest that the categories of the comprehensive ICF Core Set for stroke provide a useful basis for structuring interviews to identify most users needs. However some personal factors (related to end users and healthcare professionals) need to be considered in addition to the ICF categories.

Suicide Risk Assessment Training for Psychology Doctoral Programs: Core Competencies and a Framework for Training

PubMed Central

Cramer, Robert J.; Johnson, Shara M.; McLaughlin, Jennifer; Rausch, Emilie M.; Conroy, Mary Alice

2014-01-01

Clinical and counseling psychology programs currently lack adequate evidence-based competency goals and training in suicide risk assessment. To begin to address this problem, this article proposes core competencies and an integrated training framework that can form the basis for training and research in this area. First, we evaluate the extent to which current training is effective in preparing trainees for suicide risk assessment. Within this discussion, sample and methodological issues are reviewed. Second, as an extension of these methodological training issues, we integrate empirically- and expert-derived suicide risk assessment competencies from several sources with the goal of streamlining core competencies for training purposes. Finally, a framework for suicide risk assessment training is outlined. The approach employs Objective Structured Clinical Examination (OSCE) methodology, an approach commonly utilized in medical competency training. The training modality also proposes the Suicide Competency Assessment Form (SCAF), a training tool evaluating self- and observer-ratings of trainee core competencies. The training framework and SCAF are ripe for empirical evaluation and potential training implementation. PMID:24672588

Suicide Risk Assessment Training for Psychology Doctoral Programs: Core Competencies and a Framework for Training.

PubMed

Cramer, Robert J; Johnson, Shara M; McLaughlin, Jennifer; Rausch, Emilie M; Conroy, Mary Alice

2013-02-01

Clinical and counseling psychology programs currently lack adequate evidence-based competency goals and training in suicide risk assessment. To begin to address this problem, this article proposes core competencies and an integrated training framework that can form the basis for training and research in this area. First, we evaluate the extent to which current training is effective in preparing trainees for suicide risk assessment. Within this discussion, sample and methodological issues are reviewed. Second, as an extension of these methodological training issues, we integrate empirically- and expert-derived suicide risk assessment competencies from several sources with the goal of streamlining core competencies for training purposes. Finally, a framework for suicide risk assessment training is outlined. The approach employs Objective Structured Clinical Examination (OSCE) methodology, an approach commonly utilized in medical competency training. The training modality also proposes the Suicide Competency Assessment Form (SCAF), a training tool evaluating self- and observer-ratings of trainee core competencies. The training framework and SCAF are ripe for empirical evaluation and potential training implementation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

McKemmish, Laura K., E-mail: laura.mckemmish@gmail.com; Research School of Chemistry, Australian National University, Canberra

Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RAMPITUP. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density functional theory quantum chemistry calculations, replacing all-Gaussian basis sets, and (2) give very large speed-ups for calculations of core-dependent properties, such as electron density at the nucleus, NMR parameters, relativistic corrections, and total energies, replacing the current use of Slater basis functions or verymore » large specialised all-Gaussian basis sets for these purposes. This initial implementation already demonstrates roughly 10% speed-ups in HF/R-31G calculations compared to HF/6-31G calculations for large linear molecules, demonstrating the promise of this methodology, particularly for the second application. As well as the reduction in the total primitive number in R-31G compared to 6-31G, this timing advantage can be attributed to the significant reduction in the number of mathematically complex intermediate integrals after modelling each ramp-Gaussian basis-function-pair as a sum of ramps on a single atomic centre.« less

Decisive role of magnetism in the interaction of chromium and nickel solute atoms with 1/2$$\\langle$$111$$\\rangle$$-screw dislocation core in body-centered cubic iron

DOE PAGES

Odbadrakh, Kh.; Samolyuk, G.; Nicholson, D.; ...

2016-09-13

Resistance to swelling under irradiation and a low rate of corrosion in high temperature environments make Fe-Cr and Fe-Cr-Ni alloys promising structural materials for energy technologies. In this paper we report the results obtained using a combination of density functional theory (DFT) techniques: plane wave basis set solutions for pseudo-potentials and multiple scattering solutions for all electron potentials. We have found a very strong role of magnetism in the stability of screw dislocation cores in pure Fe and their interaction with Cr and Ni magnetic impurities. In particular, the screw dislocation quadrupole in Fe is stabilized only in the presencemore » of ferromagnetism. In addition, Ni atoms, who's magnetic moment is oriented along the magnetization direction of the Fe matrix, prefer to occupy in core positions whereas Cr atoms, which couple anti-ferromagnetically with the Fe matrix, prefer out of the dislocation core positions. In effect, Ni impurities are attracted to, while Cr impurities are repelled by the dislocation core. Moreover, we demonstrate that this contrasting behavior can be explained only by the nature of magnetic coupling of the impurities to the Fe matrix. In addition, Cr interaction with the dislocation core mirrors that of Ni if the Cr magnetic moment is constrained to be along the direction of Fe matrix magnetization. In addition, we have shown that the magnetic contribution can affect the impurity-impurity interaction at distances up to a few Burgers vectors. In particular, the distance between Cr atoms in Fe matrix should be at least 3–4 lattice parameters in order to eliminate finite size effects.« less

Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations

NASA Astrophysics Data System (ADS)

Al-Saidi, W. A.; Walter, E. J.; Rappe, A. M.

2008-02-01

We report Hartree-Fock (HF)-based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis; the optimized pseudopotential method [A. M. Rappe , Phys. Rev. B 41, 1227 (1990)] improves plane-wave convergence. Norm-conserving HF pseudopotentials are found to develop long-range non-Coulombic behavior which does not decay faster than 1/r , and is nonlocal. This behavior, which stems from the nonlocality of the exchange potential, is remedied using a recently developed self-consistent procedure [J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005)]. The resulting pseudopotentials slightly violate the norm conservation of the core charge. We calculated several atomic properties using these pseudopotentials, and the results are in good agreement with all-electron HF values. The dissociation energies, equilibrium bond lengths, and frequencies of vibration of several dimers obtained with these HF pseudopotentials and plane waves are also in good agreement with all-electron results.

Coated armor system and process for making the same

DOEpatents

Chu, Henry S.; Lillo, Thomas M.; McHugh, Kevin M.

2010-11-23

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

17 CFR Appendix B to Part 38 - Guidance on, and Acceptable Practices in, Compliance With Core Principles

Code of Federal Regulations, 2010 CFR

2010-04-01

... Practices in, Compliance With Core Principles B Appendix B to Part 38 Commodity and Securities Exchanges...—Guidance on, and Acceptable Practices in, Compliance With Core Principles 1. This appendix provides guidance on complying with the core principles, both initially and on an ongoing basis, to maintain...

12 CFR 567.11 - Reservation of authority.

Code of Federal Regulations, 2011 CFR

2011-01-01

... part. (c)(1) Reservation of authority. Notwithstanding the definitions of core and supplementary... capital instrument constitutes or may constitute core or supplementary capital, and may permit one or more... capital instrument as core or supplementary capital, permanently or on a temporary basis, for the purposes...

Analysis of main constituents and mechanisms underlying antidepressant-like effects of Xiaochaihutang in mice.

PubMed

Zhang, Kuo; Wang, Fang; Yang, Jing-yu; Wang, Li-juan; Pang, Huan-huan; Su, Guang-yue; Ma, Jie; Song, Shao-jiang; Xiong, Zhi-li; Wu, Chun-fu

2015-12-04

Xiaochaihutang (XCHT), a famous Chinese herbal formula which consists of seven Chinese herbs, has been used clinically in depressive disorders in China. Our previous studies have demonstrated that XCHT improved depressive-like behavior in several animal models of depression. However, therapeutic basis of XCHT on depression are challenging, due to the complex active constituents of XCHT and the unclear pharmacological mechanism of action. To provide further insights into therapeutic basis of XCHT, the core in compatibility of XCHT on antidepressant therapy was assessed by the method of orthogonal array design. The comparative evaluations on antidepressant effects of XCHT and its core in compatibility were executed by tail suspension test (TST), forced swim test (FST), novelty suppressed feeding test (NSFT), reserpine-induced hypothermia and palpebral ptosis. Moreover, the potential mechanism was explored by investigating levels of monoamine neurotransmitters in hypothalamus and striatum and neurogenesis in hippocampus. Chemical profile of active constituents in plasma after oral administration of the core in compatibility of XCHT was revealed by ultra performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS). The results of orthogonal array design experiment showed that Huangqin (Radix scutellariae), Renshen (Ginseng) and Gancao (Radix glycyrrhizae), defined as HRG, might be the core in compatibility of XCHT on antidepressant therapy. In accordance with XCHT, oral administration of HRG for 15 days significantly reduced immobility duration in TST and FST without affecting locomotor activity. Both HRG and XCHT increased immobility latency in FST, decreased the latency in NSFT, reversed reserpine-induced hypothermia and palpebral ptosis. Moreover, both HRG and XCHT significantly increased levels of 5-HT and DA in hypothalamus. In addition, HRG could remarkably increase Ki-67 and doublecortin (DCX) positive cells in hippocampus. A total 25 active constituents in plasma, including 14 prototype components and 11 metabolites, were identified by UPLC-MS/MS after oral administration of HRG. The present results reveal that HRG is supposed to be the core in compatibility of XCHT on antidepressant therapy. In accordance with XCHT, HRG exerts significant antidepressant-like effects, which are likely attributed to regulating serotonergic and dopaminergic systems and increasing hippocampal neurogenesis. The constituents identified in plasma after oral administration of HRG may be the potential active ingredients for the treatment of depression. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Underpotential deposition-mediated layer-by-layer growth of thin films

DOEpatents

Wang, Jia Xu; Adzic, Radoslav R.

2015-05-19

A method of depositing contiguous, conformal submonolayer-to-multilayer thin films with atomic-level control is described. The process involves the use of underpotential deposition of a first element to mediate the growth of a second material by overpotential deposition. Deposition occurs between a potential positive to the bulk deposition potential for the mediating element where a full monolayer of mediating element forms, and a potential which is less than, or only slightly greater than, the bulk deposition potential of the material to be deposited. By cycling the applied voltage between the bulk deposition potential for the mediating element and the material to be deposited, repeated desorption/adsorption of the mediating element during each potential cycle can be used to precisely control film growth on a layer-by-layer basis. This process is especially suitable for the formation of a catalytically active layer on core-shell particles for use in energy conversion devices such as fuel cells.

Highly Stretchable Core-Sheath Fibers via Wet-Spinning for Wearable Strain Sensors.

PubMed

Tang, Zhenhua; Jia, Shuhai; Wang, Fei; Bian, Changsheng; Chen, Yuyu; Wang, Yonglin; Li, Bo

2018-02-21

Lightweight, stretchable, and wearable strain sensors have recently been widely studied for the development of health monitoring systems, human-machine interfaces, and wearable devices. Herein, highly stretchable polymer elastomer-wrapped carbon nanocomposite piezoresistive core-sheath fibers are successfully prepared using a facile and scalable one-step coaxial wet-spinning assembly approach. The carbon nanotube-polymeric composite core of the stretchable fiber is surrounded by an insulating sheath, similar to conventional cables, and shows excellent electrical conductivity with a low percolation threshold (0.74 vol %). The core-sheath elastic fibers are used as wearable strain sensors, exhibiting ultra-high stretchability (above 300%), excellent stability (>10 000 cycles), fast response, low hysteresis, and good washability. Furthermore, the piezoresistive core-sheath fiber possesses bending-insensitiveness and negligible torsion-sensitive properties, and the strain sensing performance of piezoresistive fibers maintains a high degree of stability under harsh conditions. On the basis of this high level of performance, the fiber-shaped strain sensor can accurately detect both subtle and large-scale human movements by embedding it in gloves and garments or by directly attaching it to the skin. The current results indicate that the proposed stretchable strain sensor has many potential applications in health monitoring, human-machine interfaces, soft robotics, and wearable electronics.

Methods of producing armor systems, and armor systems produced using such methods

DOEpatents

Chu, Henry S; Lillo, Thomas M; McHugh, Kevin M

2013-02-19

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations.

PubMed

Freire, Ricardo O; Rocha, Gerd B; Simas, Alfredo M

2006-03-01

lanthanide coordination compounds efficiently and accurately is central for the design of new ligands capable of forming stable and highly luminescent complexes. Accordingly, we present in this paper a report on the capability of various ab initio effective core potential calculations in reproducing the coordination polyhedron geometries of lanthanide complexes. Starting with all combinations of HF, B3LYP and MP2(Full) with STO-3G, 3-21G, 6-31G, 6-31G* and 6-31+G basis sets for [Eu(H2O)9]3+ and closing with more manageable calculations for the larger complexes, we computed the fully predicted ab initio geometries for a total of 80 calculations on 52 complexes of Sm(III), Eu(III), Gd(III), Tb(III), Dy(III), Ho(III), Er(III) and Tm(III), the largest containing 164 atoms. Our results indicate that RHF/STO-3G/ECP appears to be the most efficient model chemistry in terms of coordination polyhedron crystallographic geometry predictions from isolated lanthanide complex ion calculations. Moreover, both augmenting the basis set and/or including electron correlation generally enlarged the deviations and aggravated the quality of the predicted coordination polyhedron crystallographic geometry. Our results further indicate that Cosentino et al.'s suggestion of using RHF/3-21G/ECP geometries appears to be indeed a more robust, but not necessarily, more accurate recommendation to be adopted for the general lanthanide complex case. [Figure: see text].

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

NASA Astrophysics Data System (ADS)

Petersson, George A.; Malick, David K.; Frisch, Michael J.; Braunstein, Matthew

2006-07-01

Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N2 with the sequence of n-tuple-ζ augmented polarized (nZaP) basis sets (n =2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e -,8orb)-CISD/3ZaP calculations gives the Re, ωe, ωeXe, Te, and De for these eight states with rms errors of 0.0006Å, 4.43cm-1, 0.35cm-1, 0.063eV, and 0.018eV, respectively.

Transition to turbulence and noise radiation in heated coaxial jet flows

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gloor, Michael, E-mail: gloor@ifd.mavt.ethz.ch; Bühler, Stefan; Kleiser, Leonhard

2016-04-15

Laminar-turbulent transition and noise radiation of a parametrized set of subsonic coaxial jet flows with a hot primary (core) stream are investigated numerically by Large-Eddy Simulation (LES) and direct noise computation. This study extends our previous research on local linear stability of heated coaxial jet flows by analyzing the nonlinear evolution of initially laminar flows disturbed by a superposition of small-amplitude unstable eigenmodes. First, a baseline configuration is studied to shed light on the flow dynamics of coaxial jet flows. Subsequently, LESs are performed for a range of Mach and Reynolds numbers to systematically analyze the influences of the temperaturemore » and the velocity ratios between the primary and the secondary (bypass) stream. The results provide a basis for a detailed analysis of fundamental flow-acoustic phenomena in the considered heated coaxial jet flows. Increasing the primary-jet temperature leads to an increase of fluctuation levels and to an amplification of far-field noise, especially at low frequencies. Strong mixing between the cold bypass stream and the hot primary stream as well as the intermittent character of the flow field at the end of the potential core lead to a pronounced noise radiation at an aft angle of approximately 35{sup ∘}. The velocity ratio strongly affects the shear-layer development and therefore also the noise generation mechanisms. Increasing the secondary-stream velocity amplifies the dominance of outer shear-layer perturbations while the disturbance growth rates in the inner shear layer decrease. Already for r{sub mic} > 40R{sub 1}, where r{sub mic} is the distance from the end of the potential core and R{sub 1} is the core-jet radius, a perfect 1/r{sub mic} decay of the sound pressure amplitudes is observed. The potential-core length increases for higher secondary-stream velocities which leads to a shift of the center of the dominant acoustic radiation in the downstream direction.« less

Differences Between a Single- and a Double-Folding Nucleus-^{9}Be Optical Potential

NASA Astrophysics Data System (ADS)

Bonaccorso, A.; Carstoiu, F.; Charity, R. J.; Kumar, R.; Salvioni, G.

2016-05-01

We have recently constructed two very successful n-^9Be optical potentials (Bonaccorso and Charity in Phys Rev C89:024619, 2014). One by the Dispersive Optical Model (DOM) method and the other (AB) fully phenomenological. The two potentials have strong surface terms in common for both the real and the imaginary parts. This feature makes them particularly suitable to build a single-folded (light-) nucleus-^9Be optical potential by using ab-initio projectile densities such as those obtained with the VMC method (Wiringa http://www.phy.anl.gov/theory/research/density/). On the other hand, a VMC density together with experimental nucleon-nucleon cross-sections can be used also to obtain a neutron and/or proton-^9Be imaginary folding potential. We will use here an ab-initio VMC density (Wiringa http://www.phy.anl.gov/theory/research/density/) to obtain both a n-^9Be single-folded potential and a nucleus-nucleus double-folded potential. In this work we report on the cases of ^8B, ^8Li and ^8C projectiles. Our approach could be the basis for a systematic study of optical potentials for light exotic nuclei scattering on such light targets. Some of the projectiles studied are cores of other exotic nuclei for which neutron knockout has been used to extract spectroscopic information. For those cases, our study will serve to make a quantitative assessment of the core-target part of the reaction description, in particular its localization.

Conservation and Accessibility of an Inner Core Lipopolysaccharide Epitope of Neisseria meningitidis

PubMed Central

Plested, Joyce S.; Makepeace, Katherine; Jennings, Michael P.; Gidney, Margaret Anne J.; Lacelle, Suzanne; Brisson, J.-R.; Cox, Andrew D.; Martin, Adele; Bird, A. Graham; Tang, Christoph M.; Mackinnon, Fiona M.; Richards, James C.; Moxon, E. Richard

1999-01-01

We investigated the conservation and antibody accessibility of inner core epitopes of Neisseria meningitidis lipopolysaccharide (LPS) because of their potential as vaccine candidates. An immunoglobulin G3 murine monoclonal antibody (MAb), designated MAb B5, was obtained by immunizing mice with a galE mutant of N. meningitidis H44/76 (B.15.P1.7,16 immunotype L3). We have shown that MAb B5 can bind to the core LPS of wild-type encapsulated MC58 (B.15.P1.7,16 immunotype L3) organisms in vitro and ex vivo. An inner core structure recognized by MAb B5 is conserved and accessible in 26 of 34 (76%) of group B and 78 of 112 (70%) of groups A, C, W, X, Y, and Z strains. N. meningitidis strains which possess this epitope are immunotypes in which phosphoethanolamine (PEtn) is linked to the 3-position of the β-chain heptose (HepII) of the inner core. In contrast, N. meningitidis strains lacking reactivity with MAb B5 have an alternative core structure in which PEtn is linked to an exocyclic position (i.e., position 6 or 7) of HepII (immunotypes L2, L4, and L6) or is absent (immunotype L5). We conclude that MAb B5 defines one or more of the major inner core glycoforms of N. meningitidis LPS. These findings support the possibility that immunogens capable of eliciting functional antibodies specific to inner core structures could be the basis of a vaccine against invasive infections caused by N. meningitidis. PMID:10496924

Beyond diagnosis: the Core Sets for persons with schizophrenia based on the World Health Organization's International Classification of Functioning, Disability, and Health.

PubMed

Gómez-Benito, Juana; Guilera, Georgina; Barrios, Maite; Rojo, Emilio; Pino, Oscar; Gorostiaga, Arantxa; Balluerka, Nekane; Hidalgo, María Dolores; Padilla, José Luis; Benítez, Isabel; Selb, Melissa

2017-07-30

Based on the International Classification of Functioning, Disability and Health (ICF), this paper presents the results of the process to develop the Comprehensive and Brief Core Sets for schizophrenia that allow to comprehensively describe functioning in persons with schizophrenia. Twenty health professionals from diverse backgrounds participated in a formal and iterative decision-making process during an international consensus conference to develop these Core Sets. The conference was carried out based on evidence gathered from four preparatory studies (systematic literature review, qualitative study, expert survey, and empirical study). The first step of this decision-making and consensus process comprised of discussions and voting in working groups and plenary sessions to develop the comprehensive version. The categories of the Comprehensive ICF Core Set for schizophrenia served as the basis for the second step -a ranking and cutoff procedure to decide on the brief version. Of the 184 candidate categories identified in the preparatory studies, 97 categories were included in the Comprehensive Core Set for schizophrenia. A total of 25 categories were selected to constitute the Brief Core Set. The formal decision-making and consensus process integrating evidence from four preparatory studies and expert opinion led to the first version of the Core Sets for schizophrenia. Comprehensive and Brief Core Sets for schizophrenia may provide a common language among different health professionals and researchers, and a basic international standard of what to measure, report, and assess the functioning of persons with schizophrenia. Implications for rehabilitation Schizophrenia is a chronic mental disorder that has a tremendous impact on functioning and daily life of persons living with the disorder. The International Classification of Functioning, Disability and Health (ICF) offers an internationally recognized standard for describing the functioning status of these individuals. The Core Sets for schizophrenia have potential use in supporting rehabilitation practice such as for planning mental health services and other interventions or defining rehabilitation goals, and documenting patient care. The Core Sets for schizophrenia may also be used to promote interdisciplinary coordination and facilitate communication between members of a multidisciplinary rehabilitation team. Rehabilitation research is another potential area of application of the Core Sets for schizophrenia. This is valuable, since rehabilitation research provides crucial evidence for optimizing rehabilitation practice.

On the structure and spin states of Fe(III)-EDDHA complexes.

PubMed

Gómez-Gallego, Mar; Fernández, Israel; Pellico, Daniel; Gutiérrez, Angel; Sierra, Miguel A; Lucena, Juan J

2006-07-10

DFT methods are suitable for predicting both the geometries and spin states of EDDHA-Fe(III) complexes. Thus, extensive DFT computational studies have shown that the racemic-Fe(III) EDDHA complex is more stable than the meso isomer, regardless of the spin state of the central iron atom. A comparison of the energy values obtained for the complexes under study has also shown that high-spin (S = 5/2) complexes are more stable than low-spin (S = 1/2) ones. These computational results matched the experimental results of the magnetic susceptibility values of both isomers. In both cases, their behavior has been fitted as being due to isolated high-spin Fe(III) in a distorted octahedral environment. The study of the correlation diagram also confirms the high-spin iron in complex 2b. The geometry optimization of these complexes performed with the standard 3-21G* basis set for hydrogen, carbon, oxygen, and nitrogen and the Hay-Wadt small-core effective core potential (ECP) including a double-xi valence basis set for iron, followed by single-point energy refinement with the 6-31G* basis set, is suitable for predicting both the geometries and the spin-states of EDDHA-Fe(III) complexes. The presence of a high-spin iron in Fe(III)-EDDHA complexes could be the key to understanding their lack of reactivity in electron-transfer processes, either chemically or electrochemically induced, and their resistance to photodegradation.

Electronic and spectroscopic characterizations of SNP isomers

NASA Astrophysics Data System (ADS)

Trabelsi, Tarek; Al Mogren, Muneerah Mogren; Hochlaf, Majdi; Francisco, Joseph S.

2018-02-01

High-level ab initio electronic structure calculations were performed to characterize SNP isomers. In addition to the known linear SNP, cyc-PSN, and linear SPN isomers, we identified a fourth isomer, linear PSN, which is located ˜2.4 eV above the linear SNP isomer. The low-lying singlet and triplet electronic states of the linear SNP and SPN isomers were investigated using a multi-reference configuration interaction method and large basis set. Several bound electronic states were identified. However, their upper rovibrational levels were predicted to pre-dissociate, leading to S + PN, P + NS products, and multi-step pathways were discovered. For the ground states, a set of spectroscopic parameters were derived using standard and explicitly correlated coupled-cluster methods in conjunction with augmented correlation-consistent basis sets extrapolated to the complete basis set limit. We also considered scalar and core-valence effects. For linear isomers, the rovibrational spectra were deduced after generation of their 3D-potential energy surfaces along the stretching and bending coordinates and variational treatments of the nuclear motions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hill, J. Grant, E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu; Peterson, Kirk A., E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu

New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of themore » spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug-cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons.« less

12 CFR 615.5330 - Minimum surplus ratios.

Code of Federal Regulations, 2011 CFR

2011-01-01

...) and weighted on the basis of risk in accordance with § 615.5210. (b) Core surplus. (1) Each institution shall achieve and at all times maintain a ratio of core surplus to the risk-adjusted asset base of... otherwise includible pursuant to § 615.5301(b). (2) Each association shall compute its core surplus ratio by...

New developments in reaction theory: preparing for the FRIB era

NASA Astrophysics Data System (ADS)

Nunes, F. M.; Capel, P. C.; Elster, Ch.; Hlophe, L.; Lei, Jin; Li, Weichuan; Lovell, A. E.; Potel, G.; Rotureau, J.; Poxon-Pearson, T.

2018-05-01

This is a brief report on the progress made towards an exact theory for (d,p) on heavy nuclei, which is important to determine neutron capture rates for r-process nuclei. We first discuss the role of core excitation in the framework of Faddeev equations. Following that, we provide the status of the Faddeev theory being developed in the Coulomb basis with separable interactions. We then present some recent developments on nonlocal nucleon optical potentials. Finally, the progress on the theory transfer to the continuum is summarized.

Ab initio quantum chemical calculations of the interaction between radioactive elements and imidazolium based ionic liquids

NASA Astrophysics Data System (ADS)

Saravanan, A. V. Sai; Abishek, B.; Anantharaj, R.

2018-04-01

The fundamental natures of the molecular level interaction and charge transfer between specific radioactive elements and ionic liquids of 1-butyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide ([BMIM]+[NTf2]-), 1-Butyl-3-methylimidazolium ethylsulfate ([BMIM]+[ES]-) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]+[BF4]-) were investigated utilising HF theory and B3LYP hybrid DFT. The ambiguity in reaction mechanism of the interacting species dictates to employ Effective Core Potential (ECP) basis sets such as UGBS, SDD, and SDDAll to account for the relativistic effects of deep core electrons in the system involving potential, heavy and hazardous radioactive elements present in nuclear waste. The SCF energy convergence of each system validates the characterisation of the molecular orbitals as a linear combination of atomic orbitals utilising fixed MO coefficients and the optimized geometry of each system is visualised based on which Mulliken partial charge analysis is carried out to account for the polarising behaviour of the radioactive element and charge transfer between the IL phase by comparison with the bare IL species.

Studies of singlet Rydberg series of LiH derived from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gim, Yeongrok; Department of Chemistry, Ajou University, Suwon 443-749; Lee, Chun-Woo, E-mail: clee@ajou.ac.kr

2014-10-14

The 50 singlet states of LiH composed of 49 Rydberg states and one non-Rydberg ionic state derivable from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4, are studied using the multi-reference configuration interaction method combined with the Stuttgart/Köln group's effective core potential/core polarization potential method. Basis functions that can yield energy levels up to the 6g orbital of Li have been developed, and they are used with a huge number of universal Kaufmann basis functions for Rydberg states. The systematics and regularities of the physical properties such as potential energies, quantum defects, permanent dipole moments, transition dipolemore » moments, and nonadiabatic coupling matrix elements of the Rydberg series are studied. The behaviors of potential energy curves and quantum defect curves are explained using the Fermi approximation. The permanent dipole moments of the Rydberg series reveal that they are determined by the sizes of the Rydberg orbitals, which are proportional to n{sup 2}. Interesting mirror relationships of the dipole moments are observed between l-mixed Rydberg series, with the rule Δl = ±1, except for s–d mixing, which is also accompanied by n-mixing. The members of the l-mixed Rydberg series have dipole moments with opposite directions. The first derivatives of the dipole moment curves, which show the charge-transfer component, clearly show not only mirror relationships in terms of direction but also oscillations. The transition dipole moment matrix elements of the Rydberg series are determined by the small-r region, with two consequences. One is that the transition dipole moment matrix elements show n{sup −3/2} dependence. The other is that the magnitudes of the transition dipole moment matrix elements decrease rapidly as l increases.« less

Studies of singlet Rydberg series of LiH derived from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4

NASA Astrophysics Data System (ADS)

Gim, Yeongrok; Lee, Chun-Woo

2014-10-01

The 50 singlet states of LiH composed of 49 Rydberg states and one non-Rydberg ionic state derivable from Li(nl) + H(1s), with n ≤ 6 and l ≤ 4, are studied using the multi-reference configuration interaction method combined with the Stuttgart/Köln group's effective core potential/core polarization potential method. Basis functions that can yield energy levels up to the 6g orbital of Li have been developed, and they are used with a huge number of universal Kaufmann basis functions for Rydberg states. The systematics and regularities of the physical properties such as potential energies, quantum defects, permanent dipole moments, transition dipole moments, and nonadiabatic coupling matrix elements of the Rydberg series are studied. The behaviors of potential energy curves and quantum defect curves are explained using the Fermi approximation. The permanent dipole moments of the Rydberg series reveal that they are determined by the sizes of the Rydberg orbitals, which are proportional to n2. Interesting mirror relationships of the dipole moments are observed between l-mixed Rydberg series, with the rule Δl = ±1, except for s-d mixing, which is also accompanied by n-mixing. The members of the l-mixed Rydberg series have dipole moments with opposite directions. The first derivatives of the dipole moment curves, which show the charge-transfer component, clearly show not only mirror relationships in terms of direction but also oscillations. The transition dipole moment matrix elements of the Rydberg series are determined by the small-r region, with two consequences. One is that the transition dipole moment matrix elements show n-3/2 dependence. The other is that the magnitudes of the transition dipole moment matrix elements decrease rapidly as l increases.

On the physical basis of a theory of human thermoregulation.

NASA Technical Reports Server (NTRS)

Iberall, A. S.; Schindler, A. M.

1973-01-01

Theoretical study of the physical factors which are responsible for thermoregulation in nude resting humans in a physical steady state. The behavior of oxidative metabolism, evaporative and convective thermal fluxes, fluid heat transfer, internal and surface temperatures, and evaporative phase transitions is studied by physiological/physical modeling techniques. The modeling is based on the theories that the body has a vital core with autothermoregulation, that the vital core contracts longitudinally, that the temperature of peripheral regions and extremities decreases towards the ambient, and that a significant portion of the evaporative heat may be lost underneath the skin. A theoretical basis is derived for a consistent modeling of steady-state thermoregulation on the basis of these theories.

Updating the OMERACT filter: core areas as a basis for defining core outcome sets.

PubMed

Kirwan, John R; Boers, Maarten; Hewlett, Sarah; Beaton, Dorcas; Bingham, Clifton O; Choy, Ernest; Conaghan, Philip G; D'Agostino, Maria-Antonietta; Dougados, Maxime; Furst, Daniel E; Guillemin, Francis; Gossec, Laure; van der Heijde, Désirée M; Kloppenburg, Margreet; Kvien, Tore K; Landewé, Robert B M; Mackie, Sarah L; Matteson, Eric L; Mease, Philip J; Merkel, Peter A; Ostergaard, Mikkel; Saketkoo, Lesley Ann; Simon, Lee; Singh, Jasvinder A; Strand, Vibeke; Tugwell, Peter

2014-05-01

The Outcome Measures in Rheumatology (OMERACT) Filter provides guidelines for the development and validation of outcome measures for use in clinical research. The "Truth" section of the OMERACT Filter presupposes an explicit framework for identifying the relevant core outcomes that are universal to all studies of the effects of intervention effects. There is no published outline for instrument choice or development that is aimed at measuring outcome, was derived from broad consensus over its underlying philosophy, or includes a structured and documented critique. Therefore, a new proposal for defining core areas of measurement ("Filter 2.0 Core Areas of Measurement") was presented at OMERACT 11 to explore areas of consensus and to consider whether already endorsed core outcome sets fit into this newly proposed framework. Discussion groups critically reviewed the extent to which case studies of current OMERACT Working Groups complied with or negated the proposed framework, whether these observations had a more general application, and what issues remained to be resolved. Although there was broad acceptance of the framework in general, several important areas of construction, presentation, and clarity of the framework were questioned. The discussion groups and subsequent feedback highlighted 20 such issues. These issues will require resolution to reach consensus on accepting the proposed Filter 2.0 framework of Core Areas as the basis for the selection of Core Outcome Domains and hence appropriate Core Outcome Sets for clinical trials.

Financing public health: diminished funding for core needs and state-by-state variation in support.

PubMed

Levi, Jeffrey; Juliano, Chrissie; Richardson, Maxwell

2007-01-01

This article documents the instability and variation in public financing of public health functions at the federal and state levels. Trust for America's Health has charted federal funding for the Centers of Disease Control and Prevention, which in turn provides a major portion of financing for state and local public health departments, and has compiled information about state-generated revenue commitments to public health activities nationwide. The federal-level analysis shows that funding has been marked by diminished support for "core" public health functions. The state-level analysis shows tremendous variation in use of state revenues to support public health functions. The combination of these factors results in very different public health capacities across the country, potentially leaving some states more vulnerable, while simultaneously posing a general threat to the nation since public health problems do not honor state borders. On the basis of this analysis, the authors suggest changes in the financing arrangements for public health, designed to assure a more stable funding stream for core public health functions and a more consistent approach to financing public health activities across the country.

Facile one-step synthesis of Ag@Fe3O4 core-shell nanospheres for reproducible SERS substrates

NASA Astrophysics Data System (ADS)

Sun, Lijuan; He, Jiang; An, Songsong; Zhang, Junwei; Ren, Dong

2013-08-01

A facile approach has been developed to synthesize Ag@Fe3O4 core-shell nanospheres, in which the Ag nanoparticle core was well wrapped by a permeable Fe3O4 shell. An in situ reduction of AgNO3 and Fe(NO3)3 was the basis of this one-step method with ethylene glycol as the reducing agent. The as-obtained Ag@Fe3O4 nanospheres were a highly efficient surface-enhanced Raman scattering (SERS) substrate; high reproducibility, stability, and reusability were obtained by employing 4-aminothiophenol (4-ATP) and rhodamine 6G (R6G) as the Raman probe molecules. It was revealed that the SERS signals of 4-ATP and R6G on the Ag@Fe3O4 nanospheres were much stronger than those on the pure Ag nanoparticles, demonstrating that the magnetic enrichment procedures can improve SERS detection sensitivity efficiently. A highly efficient and recyclable SERS substrate was produced by the new model system that has potential applications in chemical and biomolecular assays.

Methodological synergies for glaciological constraints to find Oldest Ice

NASA Astrophysics Data System (ADS)

Eisen, Olaf

2017-04-01

The Beyond EPICA - Oldest Ice (BE-OI) consortium and its international partners unite a globally unique concentration of scientific expertise and infrastructure for ice-core investigations. It delivers the technical, scientific and financial basis for a comprehensive plan to retrieve an ice core up to 1.5 million years old. The consortium takes care of the pre-site surveys for site selection around Dome C and Dome Fuji, both potentially appropriate regions in East Antarctica. Other science consortia will investigate other regions under the umbrella of the International Partnerships in Ice Core Sciences (IPICS). Of major importance to obtain reliable estimates of the age of the ice in the basal layers of the ice sheet are the physical boundary conditions and ice-flow dynamics: geothermal heat flux, advection and layer integrity to avoid layer overturning and the formation of folds. The project completed the first field season at both regions of interest. This contribution will give an overview how the combined application of various geophysical, geodetical and glaciological methods applied in the field in combination with ice-flow modelling can constrain the glaciological boundary conditions and thus age at depth.

Writing a Core Curriculum: Classic Books and Student Compositions.

ERIC Educational Resources Information Center

Chapman, David W.

Recent years have witnessed a great upsurge in interest in a core curriculum. However, there has been some disagreement as to what should be included or how it should be defined. Allan Bloom has argued most strongly that the "Great Books" should form the basis of the core curriculum. Not only is the term itself ambiguous, but the…

Representation and Analysis of Chemistry Core Ideas in Science Education Standards between China and the United States

ERIC Educational Resources Information Center

Wan, Yanlan; Bi, Hualin

2016-01-01

Chemistry core ideas play an important role in students' chemistry learning. On the basis of the representations of chemistry core ideas about "substances" and "processes" in the Chinese Chemistry Curriculum Standards (CCCS) and the U.S. Next Generation Science Standards (NGSS), we conduct a critical comparison of chemistry…

Orbital dependent functionals: An atom projector augmented wave method implementation

NASA Astrophysics Data System (ADS)

Xu, Xiao

This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.

Performance of the Effective Core Potentials of Ca, Hg and Pb in Complexes with Ligands Containing N and O Donor Atoms.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramirez, Jose Z.; Vargas, Rubicelia; Garza, Jorge

This paper presents a systematic study of the performance of the relativistic effective core potentials (RECPs) proposed by Stoll-Preuss, Christiansen-Ermler and Hay-Wadt for Ca2+, Hg2+ and Pb2+. The RECPs performance is studied when these cations are combined with ethylene glycol, 2-aminoethanol and ethylenediamine to form bidentate complexes. First, the description of the bidentate ligands is analyzed with the Kohn-Sham method by using SVWN, BLYP and B3LYP exchange-correlation functionals and they are compared with the Moeller-Plesset perturbation theory (MP2), for all these methods the TZVP basis set was used. We found that the BLYP exchange-correlation functional gives similar results that thosemore » obtained by the B3LYP and MP2 methods. Thus, the bidentate metal complexes were studied with the BLYP method combined with the RECPs. In order to compare RECPs performance, all the systems considered in this work were studied with the relativistic all-electron Douglas-Kroll (DK3) method. We observed that the Christiansen-Ermler RECPs give the best energetic and geometrical description for Ca and Hg complexes when compared with the all-electron method. For Pb complexes the spin-orbit interaction and Basis Set Superposition error must be taken into account in the RECP. In general, the trend showed in the complexation energies with the all-electron method is followed by the complexation energies computed with all the pseudopotential tested in this work. Battelle operates PNNL for the USDOE.« less

Exploring biorthonormal transformations of pair-correlation functions in atomic structure variational calculations

NASA Astrophysics Data System (ADS)

Verdebout, S.; Jönsson, P.; Gaigalas, G.; Godefroid, M.; Froese Fischer, C.

2010-04-01

Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both the valence and core-valence correlation effects. This in turn leads to huge numbers of configuration state functions (CSFs), many of which are unimportant. To avoid the problems inherent to the use of a single common orthonormal orbital basis for all correlation effects in the multiconfiguration Hartree-Fock (MCHF) method, we propose to optimize independent MCHF pair-correlation functions (PCFs), bringing their own orthonormal one-electron basis. Each PCF is generated by allowing single- and double-excitations from a multireference (MR) function. This computational scheme has the advantage of using targeted and optimally localized orbital sets for each PCF. These pair-correlation functions are coupled together and with each component of the MR space through a low dimension generalized eigenvalue problem. Nonorthogonal orbital sets being involved, the interaction and overlap matrices are built using biorthonormal transformation of the coupled basis sets followed by a counter-transformation of the PCF expansions. Applied to the ground state of beryllium, the new method gives total energies that are lower than the ones from traditional complete active space (CAS)-MCHF calculations using large orbital active sets. It is fair to say that we now have the possibility to account for, in a balanced way, correlation deep down in the atomic core in variational calculations.

Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.

PubMed

Khoromskaia, Venera; Khoromskij, Boris N

2015-12-21

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.

Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial Agents.

PubMed

Abu-Melha, Sraa

2018-02-15

A new series of 2-amino-5-arylazothiazole derivatives has been designed and synthesized in 61-78% yields and screened as potential antibacterial drug candidates against the Gram negative bacterium Escherichia coli. The geometry of the title compounds were being studied using the Material Studio package and semi-core pseudopods calculations (dspp) were performed with the double numerica basis sets plus polarization functional (DNP) to predict the properties of materials using the hybrid FT/B3LYP method. Modeling calculations, especially the (E H -E L ) difference and the energetic parameters revealed that some of the title compounds may be promising tools for further research work and the activity is structure dependent.

Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

NASA Astrophysics Data System (ADS)

Song, Li; Shan-Jun, Chen; Yan, Chen; Peng, Chen

2016-03-01

The SF radical and its singly charged cation and anion, SF+ and SF-, have been investigated on the MRCI/aug-cc-pVXZ (X = Q, 5, 6) levels of theory with Davidson correction. Both the core-valence correlation and the relativistic effect are considered. The extrapolating to the complete basis set (CBS) limit is adopted to remove the basis set truncation error. Geometrical parameters, potential energy curves (PECs), vibrational energy levels, spectroscopic constants, ionization potentials, and electron affinities of the ground electronic state for all these species are obtained. The information with respect to molecular characteristics of the SFn (n = -1, 0, +1) systems derived in this work will help to extend our knowledge and to guide further experimental or theoretical researches. Project supported by the National Natural Science Foundation of China (Grant Nos. 11304023 and 11447172), the Young and Middle-Aged Talent of Education Burea of Hubei Province, China (Grant No. Q20151307), and the Yangtze Youth Talents Fund of Yangtze University, China (Grant No. 2015cqr21).

Geochemical data for mercury, methylmercury, and other constituents in sediments from Englebright Lake, California, 2002

USGS Publications Warehouse

Alpers, Charles N.; Hunerlach, Michael P.; Marvin-DePasquale, Mark C.; Antweiler, Ronald C.; Lasorsa, Brenda K.; De Wild, John F.; Snyder, Noah P.

2006-01-01

Deep coring penetrated the full thickness of material deposited after 1940 at six locations in the reservoir; the cores reached a maximum depth of 32.8 meters below the reservoir floor. At the three deep coring sites closest to Englebright Dam, concentrations of HgT (dry basis) were consistently in the range of 100 to 500 ng/g (nanogram per gram), in sediment dominantly of silt size (median grain size of 0.004 to 0.063 mm [millimeter]). At the deep coring sites located farther upstream, the upper parts of the profile had lower concentrations of HgT, generally ranging from 2 to 100 ng/g, in sediment dominantly of sand size (median grain size from 0.063 to 2 mm). The lower part of the vertical profiles at three upstream coring sites had higher concentrations of HgT than the upper and middle parts of these profiles, and had finer median grain size. The highest median concentration of MeHg (1.1 ng/g) was in the top 2 cm (centimeter) of the shallow box cores. This vertical interval also had the highest value of the ratio of MeHg to HgT, 0.41 percent. Median concentrations of MeHg and median values of MeHg/HgT decreased systematically with depth from 0-4 to 4-8 to 8-12 cm in the shallow cores. However, similar systematic decreases were not observed at the meter scale in the deep cores of the MEM (MEthylMercury) series. The overall median of the ratio MeHg/HgT in the deep cores was 0.25 percent, not much less than the overall median value for the shallow cores (0.33 percent). Mercury-203 radiotracer divalent inorganic mercury (203Hg(II)) was used to determine microbial mercury-methylation potential rates for 11 samples collected from three reservoir locations and various depths in the sediment profile. For the five shallow mercury-methylation subsamples, ancillary geochemical parameters were assayed, including microbial sulfate reduction rates, sulfur speciation (sediment acid volatile sulfide, total reduced sulfur, and pore-water sulfate), iron speciation (sediment acid extractable iron(II), amorphous iron(III), crystalline iron(III) and pore-water iron(II)), pore-water chloride and dissolved organic carbon, and pH, oxidation-reduction potential (Eh) and whole-sediment organic content. The highest potential rates of microbial mercury methylation were measured in shallow (0 to 8 cm depth) sediments (5 to 30 nanograms of mercury per gram dry sediment per day), whereas potential rates for subsamples collected from depths greater than 500 cm were consistently below the detection limit of the radiotracer method (< 0.02 nanogram of mercury per gram dry sediment per day). Chemical analyses of trace and major elements in bed sediment are presented for 202 samples from deep cores from five locations in Englebright Lake. The mean values and standard deviations for selected trace elements were as follows (in micrograms per gram): antimony, 2.4 ? 1.6; arsenic, 69 ? 48; chromium, 134 ? 23; lead, 33 ? 25; and nickel, 87 ? 24. Concentrated samples of heavy-mineral grains, prepared using nine large-volume composite samples from

Paleomagnetism of sedimentary cores from the Ross Sea outer shelf and continental slope (PNRA-ROSSLOPE II Project)

NASA Astrophysics Data System (ADS)

Macrì, Patrizia; Sagnotti, Leonardo; Caricchi, Chiara; Colizza, Ester

2016-04-01

We carried out a paleomagnetic and rock magnetic study of 4 gravity cores sampled in the Ross Sea continental slope of the area to the east of Pennell-Iselin banks. The cores (RS14-C1, C2, C3 and ANTA99-C20) consist of hemipelagic fine-grained (silty-clays) sediments with an IRD component. Rock magnetic and paleomagnetic measurements were carried out at 1-cm spacing on u-channel samples. The data indicate that the cored sediments carry a well-defined characteristic remanent magnetization (ChRM) and have a valuable potential to reconstruct dynamics and amplitude of the geomagnetic field variation at high southern latitudes (ca. 75°S) during the Holocene and the late Pleistocene. The paleomagnetic and rock magnetic data are integrated in a multidisciplinary context which includes previous geological, geophysical, oceanographic and morpho-bathimetric data obtained in the same area in the frame of the PNRA/ROSSLOPE (Past and present sedimentary dynamic in the ROSS Sea: a multidisciplinary approach to study the continental slope) Project. The main aim of the project is to investigate the relation between present and past water mass circulation and to provide a basis for paleoceanographic reconstructions and for the development of a depositional model of the modern processes active along the continental slope.

The Atomization Energy of Mg4

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Arnold, James O. (Technical Monitor)

1999-01-01

The atomization energy of Mg4 is determined using the MP2 and CCSD(T) levels of theory. Basis set incompleteness, basis set extrapolation, and core-valence effects are discussed. Our best atomization energy, including the zero-point energy and scalar relativistic effects, is 24.6+/-1.6 kcal per mol. Our computed and extrapolated values are compared with previous results, where it is observed that our extrapolated MP2 value is good agreement with the MP2-R12 value. The CCSD(T) and MP2 core effects are found to have the opposite signs.

A network pharmacology approach to determine active ingredients and rationality of herb combinations of Modified-Simiaowan for treatment of gout.

PubMed

Zhao, Fangli; Guochun, Li; Yang, Yanhua; Shi, Le; Xu, Li; Yin, Lian

2015-06-20

Modified Simiaowan (MSW) is a traditional Chinese medicine (TCM) formula and is widely used as a clinically medication formula for its efficiency in treating gouty diseases.To predict the active ingredients in MSW and uncover the rationality of herb combinations of MSW. Three drug-target networks including the "candidate ingredient-target network" (cI-cT) that links the candidate ingredients and targets, the "core ingredient-target-pathway network" connecting core potential ingredients and targets through related pathways, and the "rationality of herb combinations of MSW network", which was derived from the cI-cT network, were developed to dissect the active ingredients in MSW and relationship between ingredients in herb combinations and their targets for gouty diseases. On the other hand, herbal ingredients comparisons were also conducted based on six physicochemical properties to investigate whether the herbs in MSW are similar in chemicals. Moreover, HUVEC viability and expression levels of ICAM-1 induced by monosodium urate (MSU) crystals were assessed to determine the activities of potential ingredients in MSW. Predicted by the core ingredient-target-pathway network, we collected 30 core ingredients in MSW and 25 inflammatory cytokines and uric acid synthetase or transporters, which are effective for gouty treatment through some related pathways. Experimental results also confirmed that those core ingredients could significantly increase HUVEC viability and attenuate the expression of ICAM-1, which supported the effectiveness of MSW in treating gouty diseases. Moreover, heat-clearing and dampness-eliminating herbs in MSW have similar physicochemical properties, which stimulate all the inflammatory and uric acid-lowing targets respectively, while the core drug and basic prescription in MSW stimulate the major and almost all the core targets, respectively. Our work successfully predicts the active ingredients in MSW and explains the cooperation between these ingredients and corresponding targets through related pathways for gouty diseases, and provides basis for an alternative approach to investigate the rationality of herb combinations of MSW on the network pharmacology level, which might be beneficial to drug development and applications. Copyright © 2015. Published by Elsevier Ireland Ltd.

X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory.

PubMed

Fernando, Ranelka G; Balhoff, Mary C; Lopata, Kenneth

2015-02-10

Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.

Optimization of selected molecular orbitals in group basis sets.

PubMed

Ferenczy, György G; Adams, William H

2009-04-07

We derive a local basis equation which may be used to determine the orbitals of a group of electrons in a system when the orbitals of that group are represented by a group basis set, i.e., not the basis set one would normally use but a subset suited to a specific electronic group. The group orbitals determined by the local basis equation minimize the energy of a system when a group basis set is used and the orbitals of other groups are frozen. In contrast, under the constraint of a group basis set, the group orbitals satisfying the Huzinaga equation do not minimize the energy. In a test of the local basis equation on HCl, the group basis set included only 12 of the 21 functions in a basis set one might ordinarily use, but the calculated active orbital energies were within 0.001 hartree of the values obtained by solving the Hartree-Fock-Roothaan (HFR) equation using all 21 basis functions. The total energy found was just 0.003 hartree higher than the HFR value. The errors with the group basis set approximation to the Huzinaga equation were larger by over two orders of magnitude. Similar results were obtained for PCl(3) with the group basis approximation. Retaining more basis functions allows an even higher accuracy as shown by the perfect reproduction of the HFR energy of HCl with 16 out of 21 basis functions in the valence basis set. When the core basis set was also truncated then no additional error was introduced in the calculations performed for HCl with various basis sets. The same calculations with fixed core orbitals taken from isolated heavy atoms added a small error of about 10(-4) hartree. This offers a practical way to calculate wave functions with predetermined fixed core and reduced base valence orbitals at reduced computational costs. The local basis equation can also be used to combine the above approximations with the assignment of local basis sets to groups of localized valence molecular orbitals and to derive a priori localized orbitals. An appropriately chosen localization and basis set assignment allowed a reproduction of the energy of n-hexane with an error of 10(-5) hartree, while the energy difference between its two conformers was reproduced with a similar accuracy for several combinations of localizations and basis set assignments. These calculations include localized orbitals extending to 4-5 heavy atoms and thus they require to solve reduced dimension secular equations. The dimensions are not expected to increase with increasing system size and thus the local basis equation may find use in linear scaling electronic structure calculations.

The influence of pore structure parameters on the digital core recovery degree

NASA Astrophysics Data System (ADS)

Xia, Huifen; Zhao, Ling; Sun, Yanyu; Yuan, Shi

2017-05-01

Constructing digital core in the research of water flooding or polymer flooding oil displacement efficiency has its unique advantage. Using mercury injection experiment measured pore throat size distribution frequency, coordination number measured by CT scanning method and imbibition displacement method is used to measure the wettability of the data, on the basis of considering pore throat ratio, wettability, using the principle of adaptive porosity, on the basis of fitting the permeability to complete the construction of digital core. The results show that the model of throat distribution is concentrated water flooding recovery degree is higher, and distribution is more decentralized model polymer flooding recovery degree is higher. Around the same number of PV in poly, coordination number model of water flooding and polymer flooding recovery degree is higher.

Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heights.

PubMed

Alecu, I M; Truhlar, Donald G

2011-04-07

The reactions of CH(3)OH with the HO(2) and CH(3) radicals are important in the combustion of methanol and are prototypes for reactions of heavier alcohols in biofuels. The reaction energies and barrier heights for these reaction systems are computed with CCSD(T) theory extrapolated to the complete basis set limit using correlation-consistent basis sets, both augmented and unaugmented, and further refined by including a fully coupled treatment of the connected triple excitations, a second-order perturbative treatment of quadruple excitations (by CCSDT(2)(Q)), core-valence corrections, and scalar relativistic effects. It is shown that the M08-HX and M08-SO hybrid meta-GGA density functionals can achieve sub-kcal mol(-1) agreement with the high-level ab initio results, identifying these functionals as important potential candidates for direct dynamics studies on the rates of these and homologous reaction systems.

Planet Within a Planet: Rotation of the Inner Core of Earth

PubMed

Su; Dziewonski; Jeanloz

1996-12-13

The time dependence of the orientation of Earth's inner core relative to the mantle was determined using a recently discovered 10-degree tilt in the axis of symmetry of the inner core's seismic-velocity anisotropy. Two methods of analyzing travel-time variations for rays traversing the inner core, on the basis of 29 years of data from the International Seismological Centre (1964-1992), reveal that the inner core appears to rotate about 3 degrees per year faster than the mantle. An anomalous variation in inner-core orientation from 1969 to 1973 coincides in time with a sudden change ("jerk") in the geomagnetic field.

In-situ observation of bubble trapping in polar firn

NASA Astrophysics Data System (ADS)

Florian Schaller, Christoph; Freitag, Johannes; Sowers, Todd; Vinther, Bo; Weinhart, Alexander; Eisen, Olaf

2017-04-01

The air trapped in polar ice cores is not a direct record of past atmospheric composition but is strongly influenced by the process of firnification as bubbles are only sealed at a certain point, when the respective horizontal layer reaches a so called "critical" porosity. In order to investigate this process, we performed high-resolution (approximately 25 μm) 3D-XCT measurements of the complete lock-in zone for two polar ice cores representing opposite extremes of the temperature and accumulation rate range: B53, close to Dome Fuji, East Antarctica and RECAP_S2, Renland, Greenland. For every 1m core segment, we scanned a minimum number of five sections of approximately 3.5cm height of the full core diameter with a focus on homogenous layers. This allows us to non-destructively deduce detailed profiles of open and closed porosity on a solid statistical basis. For each of the cores individually, we find that the trapping of bubbles in a single layer is solely determined by its total porosity and thereby independent of depth. We can confirm the existence of a distinct Schwander-type relation of closed and total porosity. Even though the two cores deviate from each other significantly in critical porosity, 0.0907 for B53 compared to 0.1025 for RECAP_S2, we observe many similarities. We hypothesize, that the determining factors of bubble trapping are the average size and variability of pore space structures. This could potentially allow the reconstruction of past close-off porosities from the remaining pore structures in deep ice, e.g. from bubble number densities.

Rift Valley fever phlebovirus NSs protein core domain structure suggests molecular basis for nuclear filaments

PubMed Central

Miller, Ona K; Potter, Jane A; Vijayakrishnan, Swetha; Bhella, David; Naismith, James H; Elliott, Richard M

2017-01-01

Rift Valley fever phlebovirus (RVFV) is a clinically and economically important pathogen increasingly likely to cause widespread epidemics. RVFV virulence depends on the interferon antagonist non-structural protein (NSs), which remains poorly characterized. We identified a stable core domain of RVFV NSs (residues 83–248), and solved its crystal structure, a novel all-helical fold organized into highly ordered fibrils. A hallmark of RVFV pathology is NSs filament formation in infected cell nuclei. Recombinant virus encoding the NSs core domain induced intranuclear filaments, suggesting it contains all essential determinants for nuclear translocation and filament formation. Mutations of key crystal fibril interface residues in viruses encoding full-length NSs completely abrogated intranuclear filament formation in infected cells. We propose the fibrillar arrangement of the NSs core domain in crystals reveals the molecular basis of assembly of this key virulence factor in cell nuclei. Our findings have important implications for fundamental understanding of RVFV virulence. PMID:28915104

Rift Valley fever phlebovirus NSs protein core domain structure suggests molecular basis for nuclear filaments.

PubMed

Barski, Michal; Brennan, Benjamin; Miller, Ona K; Potter, Jane A; Vijayakrishnan, Swetha; Bhella, David; Naismith, James H; Elliott, Richard M; Schwarz-Linek, Ulrich

2017-09-15

Rift Valley fever phlebovirus (RVFV) is a clinically and economically important pathogen increasingly likely to cause widespread epidemics. RVFV virulence depends on the interferon antagonist non-structural protein (NSs), which remains poorly characterized. We identified a stable core domain of RVFV NSs (residues 83-248), and solved its crystal structure, a novel all-helical fold organized into highly ordered fibrils. A hallmark of RVFV pathology is NSs filament formation in infected cell nuclei. Recombinant virus encoding the NSs core domain induced intranuclear filaments, suggesting it contains all essential determinants for nuclear translocation and filament formation. Mutations of key crystal fibril interface residues in viruses encoding full-length NSs completely abrogated intranuclear filament formation in infected cells. We propose the fibrillar arrangement of the NSs core domain in crystals reveals the molecular basis of assembly of this key virulence factor in cell nuclei. Our findings have important implications for fundamental understanding of RVFV virulence.

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.

2017-12-01

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

Transitions, Risks, and Actions in Coronary Events--Center for Outcomes Research and Education (TRACE-CORE): design and rationale.

PubMed

Waring, Molly E; McManus, Richard H; Saczynski, Jane S; Anatchkova, Milena D; McManus, David D; Devereaux, Randolph S; Goldberg, Robert J; Allison, Jeroan J; Kiefe, Catarina I

2012-09-01

Cardiovascular disease continues to cause significant morbidity, mortality, and impaired quality of life, with unrealized health gains from the underuse of available evidence. The Transitions, Risks, and Actions in Coronary Events Center for Outcomes Research and Education (TRACE-CORE) aims to advance the science of acute coronary syndromes by examining the determinants and outcomes of the quality of transition from hospital to community and by quantifying the impact of potentially modifiable characteristics associated with decreased quality of life, rehospitalization, and mortality. TRACE-CORE comprises a longitudinal multiracial cohort of patients hospitalized with acute coronary syndromes, 2 research projects, and development of a nucleus of early stage investigators. We are currently enrolling 2500 adults hospitalized for acute coronary syndromes at 6 hospitals in the northeastern and southeastern United States. We will follow these patients for 24 months after hospitalization through medical record abstraction and 5 patient interviews focusing on quality of life, cardiac events, rehospitalizations, mortality, and medical, behavioral, and psychosocial characteristics. The Transitions Project studies determinants of and disparities in outcomes of the quality of patients' transition from hospital to community. Focusing on potentially modifiable factors, the Action Scores Project will develop and validate action scores to predict recurrent cardiac events, death, and quality of life, describe longitudinal variation in these scores, and develop a dashboard for patient and provider action on the basis of these scores. In TRACE-CORE, sound methodologic principles of observational studies converge with outcomes and effectiveness research approaches. We expect that our data, research infrastructure, and research projects will inform the development of novel secondary prevention approaches and underpin the careers of cardiovascular outcomes researchers.

Random pinning elucidates the nature of melting transition in two-dimensional core-softened potential system

NASA Astrophysics Data System (ADS)

Tsiok, E. N.; Fomin, Y. D.; Ryzhov, V. N.

2018-01-01

Despite about forty years of investigations, the nature of the melting transition in two dimensions is not completely clear. In the framework of the most popular Berezinskii-Kosterlitz-Thouless-Halperin-Nelson-Young (BKTHNY) theory, 2D systems melt through two continuous Berezinskii-Kosterlitz-Thouless (BKT) transitions with intermediate hexatic phase. The conventional first-order transition is also possible. On the other hand, recently on the basis of computer simulations the new melting scenario was proposed with continuous BKT type solid-hexatic transition and first order hexatic-liquid transition. However, in the simulations the hexatic phase is extremely narrow that makes its study difficult. In the present paper, we propose to apply the random pinning to investigate the hexatic phase in more detail. The results of molecular dynamics simulations of two dimensional system having core-softened potentials with narrow repulsive step which is similar to the soft disk system are outlined. The system has a small fraction of pinned particles giving quenched disorder. Random pinning widens the hexatic phase without changing the melting scenario and gives the possibility to study the behavior of the diffusivity and order parameters in the vicinity of the melting transition and inside the hexatic phase.

Structure and thermodynamics of a simple fluid

NASA Astrophysics Data System (ADS)

Stell, G.; Weis, J. J.

1980-02-01

Monte Carlo results are found for a simple fluid with a pair potential consisting of a hard-sphere core and a Lennard-Jones attractive tail. They are compared with several of the most promising recent theoretical treatments of simple fluids, all of which involve the decomposition of the pair potential into a hard-sphere-core term and an attractive-tail term. This direct comparison avoids the use of a second perturbation scheme associated with softening the core, which would introduce an ambiguity in the significance of the differences found between the theoretical and Monte Carlo results. The study includes the optimized random-phase approximation (ORPA) and exponential (EXP) approximations of Andersen and Chandler, an extension of the latter approximation to nodal order three (the N3 approximation), the linear-plus-square (LIN + SQ) approximation of Høye and Stell, the renormalized hypernetted chain (RHNC) approximation of Lado, and the quadratic (QUAD) approximation suggested by second-order self-consistent Γ ordering, the lowest order of which is identical to the ORPA. As anticipated on the basis of earlier studies, it is found that the EXP approximation yields radial distribution functions and structure factors of excellent overall accuracy in the liquid state, where the RHNC results are also excellent and the EXP, QUAD, and LIN + SQ results prove to be virtually indistinguishable from one another. For all the approximations, however, the thermodynamics from the compressibility relation are poor and the virial-theorem results are not uniformly reliable. Somewhat more surprisingly, it is found that the EXP results yield a negative structure factor S(k) for very small k in the liquid state and poor radial distribution functions at low densities. The RHNC results are nowhere worse than the EXP results and in some states (e.g., at low densities) much better. In contrast, the N3 results are better in some respects than the EXP results but worse in others. The authors briefly comment on the RHNC and EXP approximations applied to the full Lennard-Jones potential, for which the EXP approximation appears somewhat improved in the liquid state as a result of the softening of the potential core.

Omega-Omega interaction from 2+1-flavor lattice quantum chromodynamics

NASA Astrophysics Data System (ADS)

Yamada, Masanori; Sasaki, Kenji; Aoki, Sinya; Doi, Takumi; Hatsuda, Tetsuo; Ikeda, Yoichi; Inoue, Takashi; Ishii, Noriyoshi; Murano, Keiko; Nemura, Hidekatsu

2015-07-01

We investigate the interaction between Ω baryons in the {^{1}S}_0 channel from 2{+ }1-flavor lattice quantum chromodynamics (QCD) simulations. On the basis of the HAL QCD method, the Ω Ω potential is extracted from the Nambu-Bethe-Salpeter wave function calculated on the lattice by using the PACS-CS gauge configurations with a lattice spacing of a˜eq 0.09fm, a lattice volume of L˜eq 2.9fm, and quark masses corresponding to m_π ˜eq 700MeV and m_Ω ˜eq 1970MeV. The Ω Ω potential has a repulsive core at short distances and an attractive well at intermediate distances. Accordingly, the phase shift obtained from the potential shows moderate attraction at low energies. Our data indicate that the Ω Ω system with the present quark masses may appear close to the unitary limit where the scattering length diverges.

Resubmission of Gap Analysis Workshop for Training for Reintegration of Surgical Skills

DTIC Science & Technology

2011-10-01

the ABS, many other organizations do not have current reentry requirements but work with physicians on a case-by-case basis. Global competency...facs.org/education/ • Animal Labs • American Urological Association (AUA) Core Curriculum - http://www.auanet.org/eforms/ elearning /core

Franck-Condon simulation of the single-vibronic-level emission spectra of HPCl/DPCl and the chemiluminescence spectrum of HPCl, including anharmonicity.

PubMed

Chau, Foo-Tim; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M

2004-07-22

Restricted-spin coupled-cluster single-double plus perturbative triple excitation [RCCSD(T)] potential energy functions (PEFs) were calculated for the X (2)A" and A (2)A' states of HPCl employing the augmented correlation-consistent polarized-valence-quadruple-zeta (aug-cc-pVQZ) basis set. Further geometry optimization calculations were carried out on both electronic states of HPCl at the RCCSD(T) level with all electron and quasirelativistic effective core potential basis sets of better than the aug-cc-pVQZ quality, and also including some core electrons, in order to obtain more reliable geometrical parameters and relative electronic energy of the two states. Anharmonic vibrational wave functions of the two states of HPCl and DPCl, and Franck-Condon (FC) factors of the A (2)A'-X (2)A" transition were computed employing the RCCSD(T)/aug-cc-pVQZ PEFs. Calculated FC factors with allowance for Duschinsky rotation and anharmonicity were used to simulate the single-vibronic-level (SVL) emission spectra of HPCl and DPCl reported by Brandon et al. [J. Chem. Phys. 119, 2037 (2003)] and the chemiluminescence spectrum reported by Bramwell et al. [Chem. Phys. Lett. 331, 483 (2000)]. Comparison between simulated and observed SVL emission spectra gives the experimentally derived equilibrium geometry of the A (2)A' state of HPCl of r(e)(PCl) = 2.0035 +/- 0.0015 A, theta(e) = 116.08 +/- 0.60 degrees, and r(e)(HP) = 1.4063+/-0.0015 A via the iterative Franck-Condon analysis procedure. Comparison between simulated and observed chemiluminescence spectra confirms that the vibrational population distribution of the A (2)A' state of HPCl is non-Boltzmann, as proposed by Baraille et al. [Chem. Phys. 289, 263 (2003)].

Deepwater Gulf of Mexico turbidites -- Compaction effects on porosity and permeability

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ostermeier, R.M.

1995-06-01

The deepwater Gulf of Mexico is now a major area of activity for the US oil industry. Compaction causes particular concern because most prospective deepwater reservoirs are highly geo-pressured and many have limited aquifer support; water injection may also be problematic. To address some of the issues associated with compaction, the authors initiated a special core-analysis program to study compaction effects on turbidite sand porosity and permeability specifically. This program also addressed a number of subsidiary but no less important issues, such as sample characterization and quality, sample preparation, and test procedures. These issues are particularly pertinent, because Gulf ofmore » Mexico turbidites are generally unconsolidated, loose sands, and are thus susceptible to a whole array of potentially serious core-disturbing processes. One key result of the special core analysis program is that turbidite compressibilities exhibit large variations in both magnitude and stress dependence. These variations correlate with creep response in the laboratory measurements. The effects of compaction on permeability are significant. To eliminate complicating effects caused by fines movement, the authors made oil flow measurements at initial water saturation. The measurements indicate compaction reduces permeability four to five times more than porosity on a relative basis.« less

Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.

PubMed

Verma, Prakash; Bartlett, Rodney J

2014-05-14

This paper's objective is to create a "consistent" mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (VXC). None of the prominently used DFT approaches show these properties: the optimized effective potential VXC based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a "consistent" KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn

NASA Astrophysics Data System (ADS)

Balabanov, Nikolai B.; Peterson, Kirk A.

2005-08-01

Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn. Two families of basis sets, nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic, are presented that range in quality from triple-ζ to quintuple-ζ. Separate sets are developed for the description of valence (3d4s) electron correlation (cc-pVnZ and cc-pVnZ-DK; n =T,Q, 5) and valence plus outer-core (3s3p3d4s) correlation (cc-pwCVnZ and cc-pwCVnZ-DK; n =T,Q, 5), as well as these sets augmented by additional diffuse functions for the description of negative ions and weak interactions (aug-cc-pVnZ and aug-cc-pVnZ-DK). Extensive benchmark calculations at the coupled cluster level of theory are presented for atomic excitation energies, ionization potentials, and electron affinities, as well as molecular calculations on selected hydrides (TiH, MnH, CuH) and other diatomics (TiF, Cu2). In addition to observing systematic convergence towards the CBS limits, both 3s3p electron correlation and scalar relativity are calculated to strongly impact many of the atomic and molecular properties investigated for these first-row transition metal species.

Reconstruction of a digital core containing clay minerals based on a clustering algorithm.

PubMed

He, Yanlong; Pu, Chunsheng; Jing, Cheng; Gu, Xiaoyu; Chen, Qingdong; Liu, Hongzhi; Khan, Nasir; Dong, Qiaoling

2017-10-01

It is difficult to obtain a core sample and information for digital core reconstruction of mature sandstone reservoirs around the world, especially for an unconsolidated sandstone reservoir. Meanwhile, reconstruction and division of clay minerals play a vital role in the reconstruction of the digital cores, although the two-dimensional data-based reconstruction methods are specifically applicable as the microstructure reservoir simulation methods for the sandstone reservoir. However, reconstruction of clay minerals is still challenging from a research viewpoint for the better reconstruction of various clay minerals in the digital cores. In the present work, the content of clay minerals was considered on the basis of two-dimensional information about the reservoir. After application of the hybrid method, and compared with the model reconstructed by the process-based method, the digital core containing clay clusters without the labels of the clusters' number, size, and texture were the output. The statistics and geometry of the reconstruction model were similar to the reference model. In addition, the Hoshen-Kopelman algorithm was used to label various connected unclassified clay clusters in the initial model and then the number and size of clay clusters were recorded. At the same time, the K-means clustering algorithm was applied to divide the labeled, large connecting clusters into smaller clusters on the basis of difference in the clusters' characteristics. According to the clay minerals' characteristics, such as types, textures, and distributions, the digital core containing clay minerals was reconstructed by means of the clustering algorithm and the clay clusters' structure judgment. The distributions and textures of the clay minerals of the digital core were reasonable. The clustering algorithm improved the digital core reconstruction and provided an alternative method for the simulation of different clay minerals in the digital cores.

Synthesis and study of the vibrational spectra of a first generation phosphorus-containing dendrimer with pyridyl functional groups

NASA Astrophysics Data System (ADS)

Furer, V. L.; Vandyukov, A. E.; Tripathi, V.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

2018-06-01

A new phosphorus-containing dendrimer of the first-generation with potential pharmacological activity was synthesized and studied by spectral methods. The FTIR, FT Raman, 1H and 31P NMR spectra of the first generation dendrimer G1 with a cyclotriphosphazene core, six branches sbnd Osbnd C6H4sbnd CHdbnd Nsbnd N(CH3)sbnd P(S) < and twelve 4-oxyphenethylamidopyridyl end groups sbnd Osbnd C6H4sbnd (CH2)2sbnd NHsbnd COsbnd C5NH4 were recorded. Amide groups of the dendrimer participate in the formation of an intermolecular hydrogen bond. Structure, geometric parameters, the frequency and intensity of the bands in the vibrational spectra were calculated using DFT with PBE functional and TZ2P basis set. Spectral characteristics, charge distribution and reactivity of the core, repeating units and terminal groups of the dendrimer were determined. The first-generation dendrimer molecule has the shape of a concave lens with a slightly non-planar cyclotriphosphazene core and flat repeating units. Repeating units are arranged symmetrically on three on each side of the core, there are no steric hindrances in it and the end groups are able to enter into subsequent reactions and dendrimer has a sufficiently large cavity for accommodating guest molecules. The HOMO covers the repeating units with a noticeable conjugation and the LUMO belongs to the terminal groups.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daling, P.M.; Marler, J.E.; Vo, T.V.

This study evaluates the values (benefits) and impacts (costs) associated with potential resolutions to Generic Issue 143, ``Availability of HVAC and Chilled Water Systems.`` The study identifies vulnerabilities related to failures of HVAC, chilled water, and room cooling systems; develops estimates of room heatup rates and safety-related equipment vulnerabilities following losses of HVAC/room cooler systems; develops estimates of the core damage frequencies and public risks associated with failures of these systems; develops three proposed resolution strategies to this generic issue; and performs a value/impact analysis of the proposed resolutions. Existing probabilistic risk assessments for four representative plants, including one plantmore » from each vendor, form the basis for the core damage frequency and public risk calculations. Both internal and external events were considered. It was concluded that all three proposed resolution strategies exceed the $1,000/person-rem cost-effectiveness ratio. Additional evaluations were performed to develop ``generic`` insights on potential design-related and configuration-related vulnerabilities and potential high-frequency ({approximately}1E-04/RY) accident sequences that involve failures of HVAC/room cooling functions. It was concluded that, although high-frequency accident sequences may exist at some plants, these high-frequency sequences are plant-specific in nature or have been resolved through hardware and/or operational changes. The plant-specific Individual Plant Examinations are an effective vehicle for identification and resolution of these plant-specific anomalies and hardware configurations.« less

High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.

PubMed

Olasz, Balázs; Szabó, István; Czakó, Gábor

2017-04-01

Bimolecular nucleophilic substitution (S N 2) and proton transfer are fundamental processes in chemistry and F - + CH 3 I is an important prototype of these reactions. Here we develop the first full-dimensional ab initio analytical potential energy surface (PES) for the F - + CH 3 I system using a permutationally invariant fit of high-level composite energies obtained with the combination of the explicitly-correlated CCSD(T)-F12b method, the aug-cc-pVTZ basis, core electron correlation effects, and a relativistic effective core potential for iodine. The PES accurately describes the S N 2 channel producing I - + CH 3 F via Walden-inversion, front-side attack, and double-inversion pathways as well as the proton-transfer channel leading to HF + CH 2 I - . The relative energies of the stationary points on the PES agree well with the new explicitly-correlated all-electron CCSD(T)-F12b/QZ-quality benchmark values. Quasiclassical trajectory computations on the PES show that the proton transfer becomes significant at high collision energies and double-inversion as well as front-side attack trajectories can occur. The computed broad angular distributions and hot internal energy distributions indicate the dominance of indirect mechanisms at lower collision energies, which is confirmed by analyzing the integration time and leaving group velocity distributions. Comparison with available crossed-beam experiments shows usually good agreement.

Model potentials for main group elements Li through Rn

NASA Astrophysics Data System (ADS)

Sakai, Yoshiko; Miyoshi, Eisaku; Klobukowski, Mariusz; Huzinaga, Sigeru

1997-05-01

Model potential (MP) parameters and valence basis sets were systematically determined for the main group elements Li through Rn. For alkali and alkaline-earth metal atoms, the outermost core (n-1)p electrons were treated explicitly together with the ns valence electrons. For the remaining atoms, only the valence ns and np electrons were treated explicitly. The major relativistic effects at the level of Cowan and Griffin's quasi-relativistic Hartree-Fock method (QRHF) were incorporated in the MPs for all atoms heavier than Kr. The valence orbitals thus obtained have inner nodal structure. The reliability of the MP method was tested in calculations for X-, X, and X+ (X=Br, I, and At) at the SCF level and the results were compared with the corresponding values given by the numerical HF (or QRHF) calculations. Calculations that include electron correlation were done for X-, X, and X+ (X=Cl and Br) at the SDCI level and for As2 at the CASSCF and MRSDCI levels. These results were compared with those of all-electron (AE) calculations using the well-tempered basis sets. Close agreement between the MP and AE results was obtained at all levels of the treatment.

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation.

PubMed

Minenkov, Yury; Bistoni, Giovanni; Riplinger, Christoph; Auer, Alexander A; Neese, Frank; Cavallo, Luigi

2017-04-05

In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes of Li, Be, Na, Mg, Ca, Sr, Ba and Pb(ii). Two strategies were investigated: in the former, only valence electrons were included in the correlation treatment, giving rise to the computationally very efficient FC (frozen core) approach; in the latter, all non-ECP electrons were included in the correlation treatment, giving rise to the AE (all electron) approach. Apart from reactions involving Li and Be, the FC approach resulted in non-homogeneous performance. The FC approach leads to very small errors (<2 kcal mol -1 ) for some reactions of Na, Mg, Ca, Sr, Ba and Pb, while for a few reactions of Ca and Ba deviations up to 40 kcal mol -1 have been obtained. Large errors are both due to artificial mixing of the core (sub-valence) orbitals of metals and the valence orbitals of oxygen and halogens in the molecular orbitals treated as core, and due to neglecting core-core and core-valence correlation effects. These large errors are reduced to a few kcal mol -1 if the AE approach is used or the sub-valence orbitals of metals are included in the correlation treatment. On the technical side, the CCSD(T) and DLPNO-CCSD(T) results differ by a fraction of kcal mol -1 , indicating the latter method as the perfect choice when the CPU efficiency is essential. For completely black-box applications, as requested in catalysis or thermochemical calculations, we recommend the DLPNO-CCSD(T) method with all electrons that are not covered by effective core potentials included in the correlation treatment and correlation-consistent polarized core valence basis sets of cc-pwCVQZ(-PP) quality.

Post-Modernizing Education on the Periphery and in the Core

NASA Astrophysics Data System (ADS)

Kempner, Ken

1998-09-01

The political economics of educational change are central to understanding reform in developing countries because of the role that education plays in relationship to economic and social policies. Given the uncertain association between the expansion of education and economic development, this paper explores the role which modernization policies of the State play in promoting contemporary conflicts between private and public interests in education. By first introducing Best's concept of the "New Competition" this paper examines the economic consequences for education in the larger context of the global market. Through case examples of Mexico and the US state of Oregon the effects of modernization policies are examined to understand how modernization policies are inappropriate to meet the social, political, and economic needs of both the periphery and core countries. The paper concludes by addressing the potential consequences for the public good of modernization efforts that promote the privatization of education on the basis of human capital theory rather than on that of a more comprehensive and humanistic approach to the development of social capital.

Standardised assessment of functioning in ADHD: consensus on the ICF Core Sets for ADHD.

PubMed

Bölte, Sven; Mahdi, Soheil; Coghill, David; Gau, Susan Shur-Fen; Granlund, Mats; Holtmann, Martin; Karande, Sunil; Levy, Florence; Rohde, Luis A; Segerer, Wolfgang; de Vries, Petrus J; Selb, Melissa

2018-02-12

Attention-deficit/hyperactivity disorder (ADHD) is associated with significant impairments in social, educational, and occupational functioning, as well as specific strengths. Currently, there is no internationally accepted standard to assess the functioning of individuals with ADHD. WHO's International Classification of Functioning, Disability and Health-child and youth version (ICF) can serve as a conceptual basis for such a standard. The objective of this study is to develop a comprehensive, a common brief, and three age-appropriate brief ICF Core Sets for ADHD. Using a standardised methodology, four international preparatory studies generated 132 second-level ICF candidate categories that served as the basis for developing ADHD Core Sets. Using these categories and following an iterative consensus process, 20 ADHD experts from nine professional disciplines and representing all six WHO regions selected the most relevant categories to constitute the ADHD Core Sets. The consensus process resulted in 72 second-level ICF categories forming the comprehensive ICF Core Set-these represented 8 body functions, 35 activities and participation, and 29 environmental categories. A Common Brief Core Set that included 38 categories was also defined. Age-specific brief Core Sets included a 47 category preschool version for 0-5 years old, a 55 category school-age version for 6-16 years old, and a 52 category version for older adolescents and adults 17 years old and above. The ICF Core Sets for ADHD mark a milestone toward an internationally standardised functional assessment of ADHD across the lifespan, and across educational, administrative, clinical, and research settings.

Stability Estimation of ABWR on the Basis of Noise Analysis

NASA Astrophysics Data System (ADS)

Furuya, Masahiro; Fukahori, Takanori; Mizokami, Shinya; Yokoya, Jun

In order to investigate the stability of a nuclear reactor core with an oxide mixture of uranium and plutonium (MOX) fuel installed, channel stability and regional stability tests were conducted with the SIRIUS-F facility. The SIRIUS-F facility was designed and constructed to provide a highly accurate simulation of thermal-hydraulic (channel) instabilities and coupled thermalhydraulics-neutronics instabilities of the Advanced Boiling Water Reactors (ABWRs). A real-time simulation was performed by modal point kinetics of reactor neutronics and fuel-rod thermal conduction on the basis of a measured void fraction in a reactor core section of the facility. A time series analysis was performed to calculate decay ratio and resonance frequency from a dominant pole of a transfer function by applying auto regressive (AR) methods to the time-series of the core inlet flow rate. Experiments were conducted with the SIRIUS-F facility, which simulates ABWR with MOX fuel installed. The variations in the decay ratio and resonance frequency among the five common AR methods are within 0.03 and 0.01 Hz, respectively. In this system, the appropriate decay ratio and resonance frequency can be estimated on the basis of the Yule-Walker method with the model order of 30.

Emotion Dysregulation and the Core Features of Autism Spectrum Disorder

ERIC Educational Resources Information Center

Samson, Andrea C.; Phillips, Jennifer M.; Parker, Karen J.; Shah, Shweta; Gross, James J.; Hardan, Antonio Y.

2014-01-01

The aim of this study was to examine the relationship between emotion dysregulation and the core features of Autism Spectrum Disorder (ASD), which include social/communication deficits, restricted/repetitive behaviors, and sensory abnormalities. An 18-item Emotion Dysregulation Index was developed on the basis of expert ratings of the Child…

Nucleosome Core Particle

NASA Technical Reports Server (NTRS)

1997-01-01

Nucleosome Core Particle grown on STS-81. The fundamental structural unit of chromatin and is the basis for organization within the genome by compaction of DNA within the nucleus of the cell and by making selected regions of chromosomes available for transcription and replication. Principal Investigator's are Dr. Dan Carter and Dr. Gerard Bunick of New Century Pharmaceuticals.

Entrepreneurial Creativity as a Convergent Basis for Teaching Business Communication

ERIC Educational Resources Information Center

Grenci, Richard T.

2012-01-01

Of the "21st Century" business skills of communication, collaboration, creativity, and critical thinking, creativity arguably receives among the least explicit attention in traditional business core curricula. With that in mind, the context of entrepreneurial creativity is put forth as a basis for teaching business communication. By…

Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd.

PubMed

Hill, J Grant

2013-09-30

Auxiliary basis sets (ABS) specifically matched to the cc-pwCVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (OBS) have been developed and optimized for the 4d elements Y-Pd at the second-order Møller-Plesset perturbation theory level. Calculation of the core-valence electron correlation energies for small to medium sized transition metal complexes demonstrates that the error due to the use of these new sets in density fitting is three to four orders of magnitude smaller than that due to the OBS incompleteness, and hence is considered negligible. Utilizing the ABSs in the resolution-of-the-identity component of explicitly correlated calculations is also investigated, where it is shown that i-type functions are important to produce well-controlled errors in both integrals and correlation energy. Benchmarking at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations level indicates impressive convergence with respect to basis set size for the spectroscopic constants of 4d monofluorides; explicitly correlated double-ζ calculations produce results close to conventional quadruple-ζ, and triple-ζ is within chemical accuracy of the complete basis set limit. Copyright © 2013 Wiley Periodicals, Inc.

Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules

NASA Astrophysics Data System (ADS)

Feller, David

2017-07-01

Benchmark adiabatic ionization potentials were obtained with the Feller-Peterson-Dixon (FPD) theoretical method for a collection of 48 atoms and small molecules. In previous studies, the FPD method demonstrated an ability to predict atomization energies (heats of formation) and electron affinities well within a 95% confidence level of ±1 kcal/mol. Large 1-particle expansions involving correlation consistent basis sets (up to aug-cc-pV8Z in many cases and aug-cc-pV9Z for some atoms) were chosen for the valence CCSD(T) starting point calculations. Despite their cost, these large basis sets were chosen in order to help minimize the residual basis set truncation error and reduce dependence on approximate basis set limit extrapolation formulas. The complementary n-particle expansion included higher order CCSDT, CCSDTQ, or CCSDTQ5 (coupled cluster theory with iterative triple, quadruple, and quintuple excitations) corrections. For all of the chemical systems examined here, it was also possible to either perform explicit full configuration interaction (CI) calculations or to otherwise estimate the full CI limit. Additionally, corrections associated with core/valence correlation, scalar relativity, anharmonic zero point vibrational energies, non-adiabatic effects, and other minor factors were considered. The root mean square deviation with respect to experiment for the ionization potentials was 0.21 kcal/mol (0.009 eV). The corresponding level of agreement for molecular enthalpies of formation was 0.37 kcal/mol and for electron affinities 0.20 kcal/mol. Similar good agreement with experiment was found in the case of molecular structures and harmonic frequencies. Overall, the combination of energetic, structural, and vibrational data (655 comparisons) reflects the consistent ability of the FPD method to achieve close agreement with experiment for small molecules using the level of theory applied in this study.

Spectroscopic properties of the molecular ions BeX+ (X=Na, K, Rb): forming cold molecular ions from an ion-atom mixture by stimulated Raman adiabatic process

NASA Astrophysics Data System (ADS)

Ladjimi, Hela; Sardar, Dibyendu; Farjallah, Mohamed; Alharzali, Nisrin; Naskar, Somnath; Mlika, Rym; Berriche, Hamid; Deb, Bimalendu

2018-07-01

In this theoretical work, we calculate potential energy curves, spectroscopic parameters and transition dipole moments of molecular ions BeX+ (X=Na, K, Rb) composed of alkaline ion Be and alkali atom X with a quantum chemistry approach based on the pseudopotential model, Gaussian basis sets, effective core polarisation potentials and full configuration interaction. We study in detail collisions of the alkaline ion and alkali atom in quantum regime. Besides, we study the possibility of the formation of molecular ions from the ion-atom colliding systems by stimulated Raman adiabatic process and discuss the parameters regime under which the population transfer is feasible. Our results are important for ion-atom cold collisions and experimental realisation of cold molecular ion formation.

Location of core diagnostic information across various sequences in brain MRI and implications for efficiency of MRI scanner utilization.

PubMed

Sharma, Aseem; Chatterjee, Arindam; Goyal, Manu; Parsons, Matthew S; Bartel, Seth

2015-04-01

Targeting redundancy within MRI can improve its cost-effective utilization. We sought to quantify potential redundancy in our brain MRI protocols. In this retrospective review, we aggregated 207 consecutive adults who underwent brain MRI and reviewed their medical records to document clinical indication, core diagnostic information provided by MRI, and its clinical impact. Contributory imaging abnormalities constituted positive core diagnostic information whereas absence of imaging abnormalities constituted negative core diagnostic information. The senior author selected core sequences deemed sufficient for extraction of core diagnostic information. For validating core sequences selection, four readers assessed the relative ease of extracting core diagnostic information from the core sequences. Potential redundancy was calculated by comparing the average number of core sequences to the average number of sequences obtained. Scanning had been performed using 9.4±2.8 sequences over 37.3±12.3 minutes. Core diagnostic information was deemed extractable from 2.1±1.1 core sequences, with an assumed scanning time of 8.6±4.8 minutes, reflecting a potential redundancy of 74.5%±19.1%. Potential redundancy was least in scans obtained for treatment planning (14.9%±25.7%) and highest in scans obtained for follow-up of benign diseases (81.4%±12.6%). In 97.4% of cases, all four readers considered core diagnostic information to be either easily extractable from core sequences or the ease to be equivalent to that from the entire study. With only one MRI lacking clinical impact (0.48%), overutilization did not seem to contribute to potential redundancy. High potential redundancy that can be targeted for more efficient scanner utilization exists in brain MRI protocols.

Hyperfine coupling constants of the nitrogen and phosphorus atoms: A challenge for exact-exchange density-functional and post-Hartree-Fock methods

NASA Astrophysics Data System (ADS)

Kaupp, Martin; Arbuznikov, Alexei V.; Heßelmann, Andreas; Görling, Andreas

2010-05-01

The isotropic hyperfine coupling constants of the free N(S4) and P(S4) atoms have been evaluated with high-level post-Hartree-Fock and density-functional methods. The phosphorus hyperfine coupling presents a significant challenge to both types of methods. With large basis sets, MP2 and coupled-cluster singles and doubles calculations give much too small values for the phosphorus atom. Triple excitations are needed in coupled-cluster calculations to achieve reasonable agreement with experiment. None of the standard density functionals reproduce even the correct sign of this hyperfine coupling. Similarly, the computed hyperfine couplings depend crucially on the self-consistent treatment in exact-exchange density-functional theory within the optimized effective potential (OEP) method. Well-balanced auxiliary and orbital basis sets are needed for basis-expansion exact-exchange-only OEP approaches to come close to Hartree-Fock or numerical OEP data. Results from the localized Hartree-Fock and Krieger-Li-Iafrate approximations deviate notably from exact OEP data in spite of very similar total energies. Of the functionals tested, only full exact-exchange methods augmented by a correlation functional gave at least the correct sign of the P(S4) hyperfine coupling but with too low absolute values. The subtle interplay between the spin-polarization contributions of the different core shells has been analyzed, and the influence of even very small changes in the exchange-correlation potential could be identified.

The neurobiological basis of temperament: towards a better understanding of psychopathology.

PubMed

Whittle, Sarah; Allen, Nicholas B; Lubman, Dan I; Yücel, Murat

2006-01-01

The ability to characterise psychopathologies on the basis of their underlying neurobiology is critical in improving our understanding of disorder etiology and making more effective diagnostic and treatment decisions. Given the well-documented relationship between temperament (i.e. core personality traits) and psychopathology, research investigating the neurobiological substrates that underlie temperament is potentially key to our understanding of the biological basis of mental disorder. We present evidence that specific areas of the prefrontal cortex (including the dorsolateral prefrontal, anterior cingulate, and orbitofrontal cortices) and limbic structures (including the amygdala, hippocampus and nucleus accumbens) are key regions associated with three fundamental dimensions of temperament: Negative Affect, Positive Affect, and Constraint. Proposed relationships are based on two types of research: (a) research into the neurobiological correlates of affective and cognitive processes underlying these dimensions; and (b) research into the neurobiology of various psychopathologies, which have been correlated with these dimensions. A model is proposed detailing how these structures might comprise neural networks whose functioning underlies the three temperaments. Recommendations are made for future research into the neurobiology of temperament, including the need to focus on neural networks rather than individual structures, and the importance of prospective, longitudinal, multi-modal imaging studies in at-risk youth.

Ghrelin-induced hypothermia: A Physiological basis but no clinical risk

PubMed Central

Wiedmer, Petra; Strasser, Florian; Horvath, Tamas L.; Blum, David; DiMarchi, Richard; Lutz, Thomas; Schürmann, Annette; Joost, Hans-Georg; Tschöp, Matthias H.; Tong, Jenny

2011-01-01

Ghrelin increases food intake and decreases energy expenditure, promoting a positive energy balance. We observed a single case of serious hypothermia during sustained ghrelin treatment in a male subject, suggesting that ghrelin may play a role in the regulation of body temperature. We therefore investigated the effect of ghrelin treatment on body temperature in rodents and humans under controlled conditions. Intriguingly, we could demonstrate ghrelin binding in axon terminals of the medial preoptic area of the hypothalamus located in the vicinity of cold-sensitive neurons. This localization of ghrelin receptors provides a potential anatomical basis for the regulation of body temperature by ghrelin. However, our follow-up studies also indicated that neither a chronic i.c.v. application of ghrelin in rats, nor a single s.c. injection under cold exposure in mice resulted in a relevant decrease in body core temperature. In addition, a four-hour intravenous ghrelin infusion did not decrease body surface temperature in healthy humans. We concluded that while there is a theoretical molecular basis for ghrelin to modify body temperature in mammals, its magnitude is irrelevant under physiologic circumstances. Hypothermia is not likely to represent a serious risk associated with this agent and pathway. PMID:21513721

The study on the core personality trait words of Chinese medical university students based on social network analysis

PubMed Central

Wu, Ying; Xue, Yunzhen; Xue, Zhanling

2017-01-01

Abstract The medical university students in China whose school work is relatively heavy and educational system is long are a special professional group. Many students have psychological problems more or less. So, to understand their personality characteristics will provide a scientific basis for the intervention of psychological health. We selected top 30 personality trait words according to the order of frequency. Additionally, some methods such as social network analysis (SNA) and visualization technology of mapping knowledge domain were used in this study. Among these core personality trait words Family conscious had the 3 highest centralities and possessed the largest core status and influence. From the analysis of core-peripheral structure, we can see polarized core-perpheral structure was quite obvious. From the analysis of K-plex, there were in total 588 “K-2”K-plexs. From the analysis of Principal Components, we selected the 11 principal components. This study of personality not only can prevent disease, but also provide a scientific basis for students’ psychological healthy education. In addition, we have adopted SNA to pay more attention to the relationship between personality trait words and the connection among personality dimensions. This study may provide the new ideas and methods for the research of personality structure. PMID:28906409

The study on the core personality trait words of Chinese medical university students based on social network analysis.

PubMed

Wu, Ying; Xue, Yunzhen; Xue, Zhanling

2017-09-01

The medical university students in China whose school work is relatively heavy and educational system is long are a special professional group. Many students have psychological problems more or less. So, to understand their personality characteristics will provide a scientific basis for the intervention of psychological health.We selected top 30 personality trait words according to the order of frequency. Additionally, some methods such as social network analysis (SNA) and visualization technology of mapping knowledge domain were used in this study.Among these core personality trait words Family conscious had the 3 highest centralities and possessed the largest core status and influence. From the analysis of core-peripheral structure, we can see polarized core-perpheral structure was quite obvious. From the analysis of K-plex, there were in total 588 "K-2"K-plexs. From the analysis of Principal Components, we selected the 11 principal components.This study of personality not only can prevent disease, but also provide a scientific basis for students' psychological healthy education. In addition, we have adopted SNA to pay more attention to the relationship between personality trait words and the connection among personality dimensions. This study may provide the new ideas and methods for the research of personality structure.

Quantitative implementation of the endogenous molecular-cellular network hypothesis in hepatocellular carcinoma.

PubMed

Wang, Gaowei; Zhu, Xiaomei; Gu, Jianren; Ao, Ping

2014-06-06

A quantitative hypothesis for cancer genesis and progression-the endogenous molecular-cellular network hypothesis, intended to include both genetic and epigenetic causes of cancer-has been proposed recently. Using this hypothesis, here we address the molecular basis for maintaining normal liver and hepatocellular carcinoma (HCC), and the potential strategy to cure or relieve HCC. First, we elaborate the basic assumptions of the hypothesis and establish a core working network of HCC according to the hypothesis. Second, we quantify the working network by a nonlinear dynamical system. We show that the working network reproduces the main known features of normal liver and HCC at both the modular and molecular levels. Lastly, the validated working network reveals that (i) specific positive feedback loops are responsible for the maintenance of normal liver and HCC; (ii) inhibiting proliferation and inflammation-related positive feedback loops and simultaneously inducing a liver-specific positive feedback loop is predicated as a potential strategy to cure or relieve HCC; and (iii) the genesis and regression of HCC are asymmetric. In light of the characteristic properties of the nonlinear dynamical system, we demonstrate that positive feedback loops must exist as a simple and general molecular basis for the maintenance of heritable phenotypes, such as normal liver and HCC, and regulating the positive feedback loops directly or indirectly provides potential strategies to cure or relieve HCC.

Exclusion Area Radiation Release during the MIT Reactor Design Basis Accident.

DTIC Science & Technology

1983-05-06

Concrete Wall 116 6.2 Concrete Albedo Dose 121 6.3 Steel Door Scattering Dose 124 7.1 Total Dose Results 133 A.1 Values of N /NO for Neutron -Capture...plate fuel elements arranged in x a compact hexagonal core. This core design maximizes the neutron flux in the DO2 reflector region where numerous...sec) V = Volume of the fuel (cm 3 f Ef = Macroscopic fission cross section (cm ) = Thermal neutron flux ( neutrons /cm2 - sec) = Core-averaged value Yi

Structural Basis for Near Unity Quantum Yield Core/Shell Nanostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

McBride, James; Treadway, Joe; Pennycook, Stephen J

2006-01-01

Aberration-corrected Z-contrast scanning transmission electron microscopy of core/shell nanocrystals shows clear correlations between structure and quantum efficiency. Uniform shell coverage is obtained only for a graded CdS/ZnS shell material and is found to be critical to achieving near 100% quantum yield. The sublattice sensitivity of the images confirms that preferential growth takes place on the anion-terminated surfaces. This explains the three-dimensional "nanobullet" shape observed in the case of core/shell nanorods.

A new contribution to the Late Quaternary tephrostratigraphy of the Mediterranean: Aegean Sea core LC21

NASA Astrophysics Data System (ADS)

Satow, C.; Tomlinson, E. L.; Grant, K. M.; Albert, P. G.; Smith, V. C.; Manning, C. J.; Ottolini, L.; Wulf, S.; Rohling, E. J.; Lowe, J. J.; Blockley, S. P. E.; Menzies, M. A.

2015-06-01

Tephra layers preserved in marine sediments can contribute to the reconstruction of volcanic histories and potentially act as stratigraphic isochrons to link together environmental records. Recent developments in the detection of volcanic ash (tephra) at levels where none is macroscopically visible (so-called 'crypto-tephra') have greatly enhanced the potential of tephrostratigraphy for synchronising environmental and archaeological records by expanding the areas over which tephras are found. In this paper, crypto-tephra extraction techniques allow the recovery of 8 non-visible tephra layers to add to the 9 visible layers in a marine sediment core (LC21) from the SE Aegean Sea to form the longest, single core record of volcanic activity in the Aegean Sea. Using a novel, shard-specific methodology, sources of the tephra shards are identified on the basis of their major and trace element single-shard geochemistry, by comparison with geochemical data from proximal Mediterranean volcanic stratigraphies. The results indicate that the tephra layers are derived from 14 or 15 separate eruptions in the last ca 161 ka BP: 9 from Santorini; 2 or 3 from Kos, Yali, or Nisyros; 2 from the Campanian province; and one from Pantelleria. The attributions of these tephra layers indicate that 1) inter-Plinian eruptions from Santorini may have produced regionally significant tephra deposits, 2) marine tephrostratigraphies can provide unique and invaluable data to eruptive histories for island volcanoes, and 3) tephra from both Pantelleria and Campania may be used to correlate marine records from the Aegean Sea to those from the Tyrrhenian, Adriatic and Ionian Seas.

Development and Evaluation of a Hydrostatic Dynamical Core Using the Spectral Element/Discontinuous Galerkin Methods

DTIC Science & Technology

2014-04-01

The CG and DG horizontal discretization employs high-order nodal basis functions associated with Lagrange polynomials based on Gauss-Lobatto- Legendre ...and DG horizontal discretization employs high-order nodal basis functions 29 associated with Lagrange polynomials based on Gauss-Lobatto- Legendre ...Inside 235 each element we build ( 1)N + Gauss-Lobatto- Legendre (GLL) quadrature points, where N 236 indicate the polynomial order of the basis

Optimum Selection Age for Wood Density in Loblolly Pine

Treesearch

D.P. Gwaze; K.J. Harding; R.C. Purnell; Floyd E. Brigwater

2002-01-01

Genetic and phenotypic parameters for core wood density of Pinus taeda L. were estimated for ages ranging from 5 to 25 years at two sites in southern United States. Heritability estimates on an individual-tree basis for core density were lower than expected (0.20-0.31). Age-age genetic correlations were higher than phenotypic correlations,...

South Dakota Statewide Core Curriculum, Career Ladder and Challenge System: Volumes I and II. Final Report.

ERIC Educational Resources Information Center

1975

The two volume final report of the South Dakota Statewide Core Curriculum, Career Ladder, and Challenge System Project, coordinating associated health and nursing education on a statewide basis to achieve a more systematic production and utilization of health manpower, is presented. Volume 1 includes five chapters: (1) and (2) outlining funding…

Learning in the Permaculture Community of Practice in England: An Analysis of the Relationship between Core Practices and Boundary Processes

ERIC Educational Resources Information Center

Ingram, Julie; Maye, Damian; Kirwan, James; Curry, Nigel; Kubinakova, Katarina

2014-01-01

Purpose: This article utilizes the Communities of Practice (CoP) framework to examine learning processes among a group of permaculture practitioners in England, specifically examining the balance between core practices and boundary processes. Design/methodology/approach: The empirical basis of the article derives from three participatory workshops…

Critical Nuclear Charge for Two-electron Atoms

NASA Astrophysics Data System (ADS)

Estienne, C. S.; Drake, G. W. F.

2014-05-01

There has been a recent revival of interest in the critical nuclear charge Zc that is just sufficient to bind a nucleus of charge Z and two electrons in the 1s21 S ground state. It is conjectured that the inverse of critical charge is related to the radius of convergence 1 /Z* for a 1 / Z expansion of the energy of the form E (Z) =Z2 (E0 +E1 / Z +E2 /Z2 + ⋯) . We have performed high precision variational calculations in Hylleraas coordinates, using the double basis set method, for values of Z very close to Zc, with basis sets containing up to 2809 terms (Ω = 24). Our preliminary result is Zc = 0 . 911 028 224 077 260 (15) , corresponding to 1 /Zc = 1 . 097 660 833 738 555 (18) . Well-defined eigenvalues continue to appear for Z

Biological objectives for bird populations

Treesearch

Jonathan Bart; Mark Koneff; Steve Wendt

2005-01-01

This paper explores the development of population based objectives for birds. The concept of population based objectives for bird conservation lies at the core of planning in the North American Bird Conservation Initiative. Clear objectives are needed as a basis for partnership, and a basis for program evaluation in an adaptive context. In the case of waterfowl,...

A partitioned correlation function interaction approach for describing electron correlation in atoms

NASA Astrophysics Data System (ADS)

Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

2013-04-01

The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR function, the variational degrees of freedom in the relative mixing coefficients of the CSFs building the PCFs are inhibited. The constraints on the mixing coefficients lead to small off-sets in computed properties such as hyperfine structure, isotope shift and transition rates, with respect to the correct values. By (partially) deconstraining the mixing coefficients one converges to the correct limits and keeps the tremendous advantage of improved convergence rates that comes from the use of several orbital sets. Reducing ultimately each PCF to a single CSF with its own orbital basis leads to a non-orthogonal CI approach. Various perspectives of the new method are given.

Hematoma formation during breast core needle biopsy in women taking antithrombotic therapy.

PubMed

Chetlen, Alison L; Kasales, Claudia; Mack, Julie; Schetter, Susann; Zhu, Junjia

2013-07-01

The purpose of this study was to compare hematoma formation after breast core needle biopsy performed on patients undergoing and those not undergoing concurrent antithrombotic therapy. A prospective assessment of core needle biopsies (stereotactic, ultrasound guided, or MRI guided) performed on patients enrolled between September 2011 and July 2012 formed the basis of this study. Postprocedure mediolateral and craniocaudal mammograms were evaluated for the presence and size of hematomas. Patients were clinically evaluated for complications 24-48 hours after the procedure through telephone call or face-to-face consultation. Needle size, type of biopsy, and presence of hematoma and documented complications were correlated with use of antithrombotic agents (including aspirin, warfarin, clopidogrel, and daily nonsteroidal antiinflammatory medications). No clinically significant hematomas or bleeding complications were found. Eighty-nine of 617 (14.4%) non-clinically significant hematomas were detected on postprocedure mammograms. The probability of development of a non-clinically significant hematoma was 21.6% for patients taking antithrombotics and 13.0% for those not taking antithrombotics. Concurrent antithrombotic therapy and larger needle gauge were significant factors contributing to the probability of hematoma formation. The volume of the hematoma was not related to needle gauge or presence of antithrombotic therapy. No clinically significant hematomas were found. Because there are potential life-threatening risks to stopping antithrombotic therapy before breast biopsy, withholding antithrombotic therapy for core needle breast biopsy is not recommended because the incidence of non-clinically significant hematoma is low.

Convergence studies of deterministic methods for LWR explicit reflector methodology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Canepa, S.; Hursin, M.; Ferroukhi, H.

2013-07-01

The standard approach in modem 3-D core simulators, employed either for steady-state or transient simulations, is to use Albedo coefficients or explicit reflectors at the core axial and radial boundaries. In the latter approach, few-group homogenized nuclear data are a priori produced with lattice transport codes using 2-D reflector models. Recently, the explicit reflector methodology of the deterministic CASMO-4/SIMULATE-3 code system was identified to potentially constitute one of the main sources of errors for core analyses of the Swiss operating LWRs, which are all belonging to GII design. Considering that some of the new GIII designs will rely on verymore » different reflector concepts, a review and assessment of the reflector methodology for various LWR designs appeared as relevant. Therefore, the purpose of this paper is to first recall the concepts of the explicit reflector modelling approach as employed by CASMO/SIMULATE. Then, for selected reflector configurations representative of both GII and GUI designs, a benchmarking of the few-group nuclear data produced with the deterministic lattice code CASMO-4 and its successor CASMO-5, is conducted. On this basis, a convergence study with regards to geometrical requirements when using deterministic methods with 2-D homogenous models is conducted and the effect on the downstream 3-D core analysis accuracy is evaluated for a typical GII deflector design in order to assess the results against available plant measurements. (authors)« less

Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding.

PubMed

Hanni, Matti; Lantto, Perttu; Runeberg, Nino; Jokisaari, Jukka; Vaara, Juha

2004-09-22

Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Møller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results. The best results for the second virial coefficient, obtained using the CCSD(CP) binary chemical shift curve and either our best theoretical potential or the empirical potentials from the literature, are in good agreement with experiment. Zero-point vibrational corrections of delta, Delta sigma, chi (parallel), and C (perpendicular) in the nu=0, J=0 rovibrational ground state of the xenon dimer are also reported.

The neutrino–neutrino interaction effects in supernovae: The point of view from the ‘matter’ basis

DOE PAGES

Galais, Sebastien; Kneller, James; Volpe, Cristina

2012-01-19

We consider the Hamiltonian for neutrino oscillations in matter in the case of arbitrary potentials including off-diagonal complex terms. We derive the expressions for the corresponding Hamiltonian in the basis of the instantaneous eigenstates in matter, in terms of quantities one can derive from the flavor-basis Hamiltonian and its derivative, for an arbitrary number of neutrino flavors. We make our expressions explicit for the two-neutrino flavor case and apply our results to the neutrino propagation in core-collapse supernovae where the Hamiltonian includes both coupling to matter and to neutrinos. We show that the neutrino flavor evolution depends on the mixingmore » matrix derivatives involving not only the derivative of the matter mixing angles but also of the phases. In particular, we point out the important role of the phase derivatives, that appear due to the neutrino-neutrino interaction, and show how it can cause an oscillating degeneracy between the diagonal elements of the Hamiltonian in the basis of the eigenstates in matter. Lastly, our results also reveal that the end of the synchronization regime is due to a rapid increase of the phase derivative and identify the condition to be fulfilled for the onset of bipolar oscillations involving both the off-diagonal neutrino-neutrino interaction contributions and the vacuum terms.« less

Potential use of autoinjector-packaged antidotes for treatment of pediatric nerve agent toxicity.

PubMed

Henretig, Fred M; Mechem, Crawford; Jew, Rita

2002-10-01

We sought to determine the feasibility of discharging Mark 1 atropine and pralidoxime autoinjectors into small, sterile vials to facilitate the potential intramuscular injection of these antidotes, particularly pralidoxime, on a milligram per kilogram basis to small children. Autoinjectors were swabbed with isopropyl alcohol and then discharged into emptied, sterile, plastic 10-mL vials. This was repeated with the investigator garbed in standard personal protective gloves and full face mask and hood. The autoinjector injection surfaces were cultured. The autoinjectors were easily discharged into the vials without need for practice or special dexterity, even when investigators were garbed in protective gear. A small core of rubber stopper might be injected into the vial, and thus, the vial contents need to be withdrawn through a filter needle before reinjection. The autoinjector injection surfaces were sterile after alcohol swabbing. Autoinjectors might be a readily available source of concentrated pralidoxime for potential intramuscular use in small children.

Surface electronic properties of polycrystalline bulk and thin film In2O3(ZnO)k compounds

NASA Astrophysics Data System (ADS)

Hopper, E. Mitchell; Zhu, Qimin; Gassmann, Jürgen; Klein, Andreas; Mason, Thomas O.

2013-01-01

The surface electronic potentials of In2O3(ZnO)k compounds were measured by X-ray and ultraviolet photoelectron spectroscopy. Both thin film (k = 2) and bulk specimens (k = 3, 5, 7, 9) were studied. All bulk specimens exhibited In enrichment at the surface. All samples showed an increase of In core level binding energies compared to pure and Sn-doped In2O3. The work functions and Fermi levels spanned a range similar to those of the basis oxides In2O3 and ZnO, and the ionization potential was similar to that of both In2O3 and ZnO processed under similar conditions (7.7 eV). This ionization potential was independent of both composition and post-deposition oxidation and reduction treatments. Kelvin probe measurements of cleaned and UV-ozone treated specimens under ambient conditions were in agreement with the photoelectron spectroscopy measurements.

Fourfold Clusters of Rovibrational Energies in H2Te Studied With an Ab Initio Potential Energy Function

NASA Technical Reports Server (NTRS)

Jensen, Per; Li, Yan; Hirsch, Gerhard; Buenker, Robert J.; Lee, Timothy J.; Arnold, James O. (Technical Monitor)

1994-01-01

We report an ab initio investigation of the cluster effect (i.e., the formation of nearly degenerate, four member groups of rotation-vibration energy levels at higher J and K(sub a). values) in the H2Te molecule. The potential energy function has been calculated ab initio at a total of 334 molecular geometries by means of the CCSD(T) method where the (1s-4f) core electrons of Te were described by an effective core potential. The values of the potential energy function obtained cover the region up to around 10,000/cm above the equilibrium energy. On the basis of the ab initio potential, the rotation-vibration energy spectra of H2Te-130 and its deuterated isotopomers have been calculated with the MORBID (Morse Oscillator Rigid Bender Internal Dynamics) Hamiltonian and computer program. In particular, we have calculated the rotational energy manifolds for J less than or = 40 in the vibrational ground state, the upsilon(sub 2) state, the "first triad" (the upsilon(sub l)/upsilon(sub 3)/2upsilon(sub 2) interacting vibrational states), and the "second triad" (the upsilon(sub 1) + upsilon(sub 2/upsilon(sub 2) + upsilon(sub 3)/3upsilon(sub 2) states) of H2Te-130. We find that the cluster formation in H2Te is very similar to those of of H2Se and H2S, which we have studied previously. However, contrary to semiclassical predictions, we do not determine any significant displacement of the clusters towards lower J values relative to H2Se. Hence the experimental observation of the cluster states in H2Te will be at least as difficult as in H2Se.

Research on the integration of teaching content of core courses in Agro-ecological environmental specialties of higher vocational colleges

NASA Astrophysics Data System (ADS)

Chen, Juan; Ma, Guosheng

2018-02-01

Curriculum is the means to cultivate higher vocational talents. On the basis of analyzing the core curriculum problems of curriculum reform and Agro-ecological environmental specialties in higher vocational colleges, this paper puts forward the optimization and integration measures of 6 core courses, including “Eco-environment Repair Technology”, “Agro-environmental Management Plan”, “Environmental Engineering Design”, “Environmental Pest Management Technology”, “Agro-chemical Pollution Control Technology”, “Agro-environmental Testing and Analysis”. It integrates the vocational qualification certificate education and professional induction certificate training items, and enhances the adaptability, skills and professionalism of professional core curriculum.

The impact of informatics on nursing education: a review of the literature.

PubMed

Ainsley, Bonnie; Brown, Abbie

2009-05-01

On the basis of a study by the Institute of Medicine, the current health care system is facing several challenges that may be addressed by changes in health professions education. The study focused on integration of five core competencies into health professions education, one of which was informatics. This critical analysis investigates current use of technology and online instructional strategies in nursing education. It also explores the potential impact of integration of informatics into nursing education to increase the cognitive skills of nurses to promote evidence-based nursing. Advantages and disadvantages of using online education in the instruction of nursing students and recommendations for best online practices in nursing education are discussed.

Some aeroacoustic and aerodynamic applications of the theory of nonequilibrium thermodynamics

NASA Technical Reports Server (NTRS)

Horne, W. Clifton; Smith, Charles A.; Karamcheti, Krishnamurty

1990-01-01

An exact equation is derived for the dissipation function of a homogeneous, isotropic, Newtonian fluid, with terms associated with irreversible compression or expansion, wave radiation, and the square of the vorticity. This and other forms of the dissipation function are used to identify simple flows, such as incompressible channel flow, the potential vortex with rotational core, and incompressible, irrotational flow as minimally dissipative distributions. A comparison of the hydrodynamic and thermodynamic stability characteristics of a parallel shear flow suggests that an association exists between flow stability and the variation of net dissipation with disturbance amplitude, and that nonlinear effects, such as bounded disturbance amplitude, may be examined from a thermodynamic basis.

Noble gas cluster ions

NASA Astrophysics Data System (ADS)

Kaya, Yunus; Kalkan, Yalçin; Veenhof, Rob

2018-02-01

In this work, a reaction mechanism of formation of noble gas (Ng) cluster ions has been theoretically investigated in detail. The kinetic studies of formation of Xe+Xe cluster in Xe, Ar+Ar cluster ions in Ar, and Ne+Ne cluster ions in Ne have been made as theoretically. The optimized structures in the ground state were calculated using the density functional theory (DFT) by the B3LYP method combined with the Stuttgart/Dresden effective core potential basis set (SDD). In addition, we calculated the rate constants of all cluster formations. The results are 1.15 × 10-31, 3.58 × 10-31, 0.23 × 10-31cm6/s, respectively for Neon, Argon, Xenon cluster ions.

Exploration into the Effects of the Schema-Based Instruction: A Bottom-Up Approach

ERIC Educational Resources Information Center

Fujii, Kazuma

2016-01-01

The purpose of this paper is to explore the effective use of the core schema-based instruction (SBI) in a classroom setting. The core schema is a schematic representation of the common underlying meaning of a given lexical item, and was first proposed on the basis of the cognitive linguistic perspectives by the Japanese applied linguists Tanaka,…

76 FR 22122 - Section 8 Housing Choice Voucher Program-Demonstration Project of Small Area Fair Market Rents in...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-20

... rent and the core-based statistical area (CBSA) rent as applied to the 40th percentile FMR for that..., calculated on the basis of the core-based statistical area (CBSA) or the metropolitan Statistical Area (MSA... will be ranked according to each of the statistics specified above, and then a weighted average ranking...

The Intellectual Foundations of Education: Core Journals and Their Impacts on Scholarship and Practice

ERIC Educational Resources Information Center

Goodyear, Rodney K.; Brewer, Dominic J.; Gallagher, Karen Symms; Tracey, Terence J. G.; Claiborn, Charles D.; Lichtenberg, James W.; Wampold, Bruce E.

2009-01-01

Academic journals are the primary mode of communication among researchers, and they play a central role in the creation, diffusion, and use of knowledge. This article updates previous attempts to identify a core set of journals that most education scholars would acknowledge as consequential sources. On the basis of nominations from a panel of…

Correlation consistent basis sets for actinides. I. The Th and U atoms.

PubMed

Peterson, Kirk A

2015-02-21

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc - pV nZ - PP and cc - pV nZ - DK3, as well as outer-core correlation (valence + 5s5p5d), cc - pwCV nZ - PP and cc - pwCV nZ - DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThFn (n = 2 - 4), ThO2, and UFn (n = 4 - 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF4, ThF3, ThF2, and ThO2 are all within their experimental uncertainties. Bond dissociation energies of ThF4 and ThF3, as well as UF6 and UF5, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF4 and ThO2. The DKH3 atomization energy of ThO2 was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.

Cancer stem cells and drug resistance: the potential of nanomedicine

PubMed Central

Vinogradov, Serguei; Wei, Xin

2012-01-01

Properties of the small group of cancer cells called tumor-initiating or cancer stem cells (CSCs) involved in drug resistance, metastasis and relapse of cancers can significantly affect tumor therapy. Importantly, tumor drug resistance seems to be closely related to many intrinsic or acquired properties of CSCs, such as quiescence, specific morphology, DNA repair ability and overexpression of antiapoptotic proteins, drug efflux transporters and detoxifying enzymes. The specific microenvironment (niche) and hypoxic stability provide additional protection against anticancer therapy for CSCs. Thus, CSC-focused therapy is destined to form the core of any effective anticancer strategy. Nanomedicine has great potential in the development of CSC-targeting drugs, controlled drug delivery and release, and the design of novel gene-specific drugs and diagnostic modalities. This review is focused on tumor drug resistance-related properties of CSCs and describes current nanomedicine approaches, which could form the basis of novel combination therapies for eliminating metastatic and CSCs. PMID:22471722

An adiabatic spectroscopic investigation of the CsRb system in ground and numerous excited states

NASA Astrophysics Data System (ADS)

Souissi, Hanen; Jellali, Soulef; Maha, Chaieb; Habli, Héla; Oujia, Brahim; Gadéa, Florent Xavier

2017-10-01

Via ab-initio approximations, we investigate the electronic and structural features of the CsRb molecule. Adiabatic potential energy curves of 261,3Σ+, 181,3Π and 61,3Δ electronic states with their derived spectroscopic constants as well as vibrational levels spacing have been carried out and well explained. Our approach is founded on an Effective Core Potential (ECP) describing the valence electrons of the system. Using a large Gaussian basis set, the full valence Configuration Interaction can be applied easily on the two-effective valence electrons of the CsRb system. Furthermore, a detailed analysis of the electric dipolar properties has been made through the investigation of both permanent and transition dipole moments (PDM and TDM). It is significant that the ionic character connected with electron transfer that is linked to Cs+ Rb- state has been clearly illustrated in the adiabatic permanent dipole moment.

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.

PubMed

Berger, Daniel; Logsdail, Andrew J; Oberhofer, Harald; Farrow, Matthew R; Catlow, C Richard A; Sherwood, Paul; Sokol, Alexey A; Blum, Volker; Reuter, Karsten

2014-07-14

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berger, Daniel, E-mail: daniel.berger@ch.tum.de; Oberhofer, Harald; Reuter, Karsten

2014-07-14

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capabilitymore » by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO{sub 2}(110)« less

Bacterial voltage-gated sodium channels (BacNaVs) from the soil, sea, and salt lakes enlighten molecular mechanisms of electrical signaling and pharmacology in the brain and heart

PubMed Central

Payandeh, Jian; Minor, Daniel L.

2014-01-01

Voltage-gated sodium channels (NaVs) provide the initial electrical signal that drives action potential generation in many excitable cells of the brain, heart, and nervous system. For more than 60 years, functional studies of NaVs have occupied a central place in physiological and biophysical investigation of the molecular basis of excitability. Recently, structural studies of members of a large family of bacterial voltage-gated sodium channels (BacNaVs) prevalent in soil, marine, and salt lake environments that bear many of the core features of eukaryotic NaVs have reframed ideas for voltage-gated channel function, ion selectivity, and pharmacology. Here, we analyze the recent advances, unanswered questions, and potential of BacNaVs as templates for drug development efforts. PMID:25158094

Amyloid Fibrils as Building Blocks for Natural and Artificial Functional Materials.

PubMed

Knowles, Tuomas P J; Mezzenga, Raffaele

2016-08-01

Proteinaceous materials based on the amyloid core structure have recently been discovered at the origin of biological functionality in a remarkably diverse set of roles, and attention is increasingly turning towards such structures as the basis of artificial self-assembling materials. These roles contrast markedly with the original picture of amyloid fibrils as inherently pathological structures. Here we outline the salient features of this class of functional materials, both in the context of the functional roles that have been revealed for amyloid fibrils in nature, as well as in relation to their potential as artificial materials. We discuss how amyloid materials exemplify the emergence of function from protein self-assembly at multiple length scales. We focus on the connections between mesoscale structure and material function, and demonstrate how the natural examples of functional amyloids illuminate the potential applications for future artificial protein based materials. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fundamentals and applications of gas hydrates.

PubMed

Koh, Carolyn A; Sloan, E Dendy; Sum, Amadeu K; Wu, David T

2011-01-01

Fundamental understanding of gas hydrate formation and decomposition processes is critical in many energy and environmental areas and has special importance in flow assurance for the oil and gas industry. These areas represent the core of gas hydrate applications, which, albeit widely studied, are still developing as growing fields of research. Discovering the molecular pathways and chemical and physical concepts underlying gas hydrate formation potentially can lead us beyond flowline blockage prevention strategies toward advancing new technological solutions for fuel storage and transportation, safely producing a new energy resource from natural deposits of gas hydrates in oceanic and arctic sediments, and potentially facilitating effective desalination of seawater. The state of the art in gas hydrate research is leading us to new understanding of formation and dissociation phenomena that focuses on measurement and modeling of time-dependent properties of gas hydrates on the basis of their well-established thermodynamic properties.

Study of thermodynamic properties of liquid binary alloys by a pseudopotential method

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2010-11-01

On the basis of the Percus-Yevick hard-sphere model as a reference system and the Gibbs-Bogoliubov inequality, a thermodynamic perturbation method is applied with the use of the well-known model potential. By applying a variational method, the hard-core diameters are found which correspond to a minimum free energy. With this procedure, the thermodynamic properties such as the internal energy, entropy, Helmholtz free energy, entropy of mixing, and heat of mixing are computed for liquid NaK binary systems. The influence of the local-field correction functions of Hartree, Taylor, Ichimaru-Utsumi, Farid-Heine-Engel-Robertson, and Sarkar-Sen-Haldar-Roy is also investigated. The computed excess entropy is in agreement with available experimental data in the case of liquid alloys, whereas the agreement for the heat of mixing is poor. This may be due to the sensitivity of the latter to the potential parameters and dielectric function.

The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation.

PubMed

Kesharwani, Manoj K; Manna, Debashree; Sylvetsky, Nitai; Martin, Jan M L

2018-03-01

We have re-evaluated the X40×10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)-MP2 "high-level corrections" (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies and turns out to be more important for noncovalent interactions than is generally realized; (n-1)sp subvalence correlation is much less important. The (n-1)d subvalence term is dominated by core-valence correlation; with the smaller cc-pVDZ-F12-PP and cc-pVTZ-F12-PP basis sets, basis set convergence for the core-core contribution becomes sufficiently erratic that it may compromise results overall. The two factors conspire to generate discrepancies of up to 0.9 kcal/mol (0.16 kcal/mol RMS) between the original X40×10 data and the present revision.

The 57Fe hyperfine interactions in human liver ferritin and its iron-polymaltose analogues: the heterogeneous iron core model

NASA Astrophysics Data System (ADS)

Oshtrakh, M. I.; Alenkina, I. V.; Semionkin, V. A.

2016-12-01

Human liver ferritin and its iron-polymaltose pharmaceutical analogues Ferrum Lek, Maltofer® and Ferrifol® were studied using Mössbauer spectroscopy at 295 and 90 K. The Mössbauer spectra were fitted on the basis of a new model of heterogeneous iron core structure using five quadrupole doublets. These components were related to the corresponding more or less close-packed iron core layers/regions demonstrating some variations in the 57Fe hyperfine parameters for the studied samples.

Research of aluminum alloys with using eddy-current transducers on the basis of cores of various form

NASA Astrophysics Data System (ADS)

Dmitriev, S. F.; Ishkov, A. V.; Katasonov, A. O.; Malikov, V. N.; Sagalakov, A. M.

2018-01-01

The research aims to develop a microminiature eddy current transducer for aluminum alloys. The research topic is considered relevant due to the need for evaluation and forecasting of safe operating life of aluminum. A microminiature transformer-type transducer was designed, which enables to perform local investigations of unferromagnetic materials using eddy-current method based on local studies conductivity. Having the designed transducer as a basis, a hardware-software complex was built to perform experimental studies of aluminium. Cores with different shapes were used in this work. Test results are reported for a flaws in the form of hidden slits and apertures inside the slabs is derived for excitation coil frequencies of 300-700 Hz.

Combination of large and small basis sets in electronic structure calculations on large systems

NASA Astrophysics Data System (ADS)

Røeggen, Inge; Gao, Bin

2018-04-01

Two basis sets—a large and a small one—are associated with each nucleus of the system. Each atom has its own separate one-electron basis comprising the large basis set of the atom in question and the small basis sets for the partner atoms in the complex. The perturbed atoms in molecules and solids model is at core of the approach since it allows for the definition of perturbed atoms in a system. It is argued that this basis set approach should be particularly useful for periodic systems. Test calculations are performed on one-dimensional arrays of H and Li atoms. The ground-state energy per atom in the linear H array is determined versus bond length.

Constructing Assessment Model of Primary and Secondary Educational Quality with Talent Quality as the Core Standard

ERIC Educational Resources Information Center

Chen, Benyou

2014-01-01

Quality is the core of education and it is important to standardization construction of primary and secondary education in urban (U) and rural (R) areas. The ultimate goal of the integration of urban and rural education is to pursuit quality urban and rural education. Based on analysing the related policy basis and the existing assessment models…

Controllable all-fiber generation/conversion of circularly polarized orbital angular momentum beams using long period fiber gratings

NASA Astrophysics Data System (ADS)

Han, Ya; Liu, Yan-Ge; Wang, Zhi; Huang, Wei; Chen, Lei; Zhang, Hong-Wei; Yang, Kang

2018-01-01

Mode-division multiplexing (MDM) is a promising technology for increasing the data-carrying capacity of a single few-mode optical fiber. The flexible mode manipulation would be highly desired in a robust MDM network. Recently, orbital angular momentum (OAM) modes have received wide attention as a new spatial mode basis. In this paper, we firstly proposed a long period fiber grating (LPFG) system to realize mode conversions between the higher order LP core modes in four-mode fiber. Based on the proposed system, we, for the first time, demonstrate the controllable all-fiber generation and conversion of the higher order LP core modes to the first and second order circularly polarized OAM beams with all the combinations of spin and OAM. Therefore, the proposed LPFG system can be potentially used as a controllable higher order OAM beam switch and a physical layer of the translating protocol from the conventional LP modes communication to the OAM modes communication in the future mode carrier telecommunication system and light calculation protocols.

Are Escherichia coli Pathotypes Still Relevant in the Era of Whole-Genome Sequencing?

PubMed Central

Robins-Browne, Roy M.; Holt, Kathryn E.; Ingle, Danielle J.; Hocking, Dianna M.; Yang, Ji; Tauschek, Marija

2016-01-01

The empirical and pragmatic nature of diagnostic microbiology has given rise to several different schemes to subtype E.coli, including biotyping, serotyping, and pathotyping. These schemes have proved invaluable in identifying and tracking outbreaks, and for prognostication in individual cases of infection, but they are imprecise and potentially misleading due to the malleability and continuous evolution of E. coli. Whole genome sequencing can be used to accurately determine E. coli subtypes that are based on allelic variation or differences in gene content, such as serotyping and pathotyping. Whole genome sequencing also provides information about single nucleotide polymorphisms in the core genome of E. coli, which form the basis of sequence typing, and is more reliable than other systems for tracking the evolution and spread of individual strains. A typing scheme for E. coli based on genome sequences that includes elements of both the core and accessory genomes, should reduce typing anomalies and promote understanding of how different varieties of E. coli spread and cause disease. Such a scheme could also define pathotypes more precisely than current methods. PMID:27917373

Are Escherichia coli Pathotypes Still Relevant in the Era of Whole-Genome Sequencing?

PubMed

Robins-Browne, Roy M; Holt, Kathryn E; Ingle, Danielle J; Hocking, Dianna M; Yang, Ji; Tauschek, Marija

2016-01-01

The empirical and pragmatic nature of diagnostic microbiology has given rise to several different schemes to subtype E .coli, including biotyping, serotyping, and pathotyping. These schemes have proved invaluable in identifying and tracking outbreaks, and for prognostication in individual cases of infection, but they are imprecise and potentially misleading due to the malleability and continuous evolution of E. coli . Whole genome sequencing can be used to accurately determine E. coli subtypes that are based on allelic variation or differences in gene content, such as serotyping and pathotyping. Whole genome sequencing also provides information about single nucleotide polymorphisms in the core genome of E. coli , which form the basis of sequence typing, and is more reliable than other systems for tracking the evolution and spread of individual strains. A typing scheme for E. coli based on genome sequences that includes elements of both the core and accessory genomes, should reduce typing anomalies and promote understanding of how different varieties of E. coli spread and cause disease. Such a scheme could also define pathotypes more precisely than current methods.

Field Investigations and a Tsunami Modeling for the 1766 Marmara Sea Earthquake, Turkey

NASA Astrophysics Data System (ADS)

Aykurt Vardar, H.; Altinok, Y.; Alpar, B.; Unlu, S.; Yalciner, A. C.

2016-12-01

Turkey is located on one of the world's most hazardous earthquake zones. The northern branch of the North Anatolian fault beneath the Sea of Marmara, where the population is most concentrated, is the most active fault branch at least since late Pliocene. The Sea of Marmara region has been affected by many large tsunamigenic earthquakes; the most destructive ones are 549, 553, 557, 740, 989, 1332, 1343, 1509, 1766, 1894, 1912 and 1999 events. In order to understand and determine the tsunami potential and their possible effects along the coasts of this inland sea, detailed documentary, geophysical and numerical modelling studies are needed on the past earthquakes and their associated tsunamis whose effects are presently unknown.On the northern coast of the Sea of Marmara region, the Kucukcekmece Lagoon has a high potential to trap and preserve tsunami deposits. Within the scope of this study, lithological content, composition and sources of organic matters in the lagoon's bottom sediments were studied along a 4.63 m-long piston core recovered from the SE margin of the lagoon. The sedimentary composition and possible sources of the organic matters along the core were analysed and their results were correlated with the historical events on the basis of dating results. Finally, a tsunami scenario was tested for May 22nd 1766 Marmara Sea Earthquake by using a widely used tsunami simulation model called NAMIDANCE. The results show that the candidate tsunami deposits at the depths of 180-200 cm below the lagoons bottom were related with the 1766 (May) earthquake. This work was supported by the Scientific Research Projects Coordination Unit of Istanbul University (Project 6384) and by the EU project TRANSFER for coring.

A converged calculation of the energy barrier to internal rotation in the ethylene-sulfur dioxide dimer

NASA Astrophysics Data System (ADS)

Resende, Stella M.; De Almeida, Wagner B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Duijneveldt, Frans B.

2001-08-01

Geometrical parameters for the equilibrium (MIN) and lowest saddle-point (TS) geometries of the C2H4⋯SO2 dimer, and the corresponding binding energies, were calculated using the Hartree-Fock and correlated levels of ab initio theory, in basis sets ranging from the D95(d,p) double-zeta basis set to the aug-cc-pVQZ correlation consistent basis set. An assessment of the effect of the basis set superposition error (BSSE) on these results was made. The dissociation energy from the lowest vibrational state was estimated to be 705±100 cm-1 at the basis set limit, which is well within the range expected from experiment. The barrier to internal rotation was found to be 53±5 cm-1, slightly higher than the (revised) experimental result of 43 cm-1, probably due to zero-point vibrational effects. Our results clearly show that, in direct contrast with recent ideas, the BSSE correction affects differentially the MIN and TS binding energies and so has to be included in the calculation of small energy barriers such as that in the C2H4⋯SO2 dimer. Previous reports of positive MP2 frozen-core binding energies for this complex in basis D95(d,p) are confirmed. The anomalies are shown to be an artifact arising from an incorrect removal of virtual orbitals by the default frozen-core option in the GAUSSIAN program.

Electronic and geometric structures of Au30 clusters: a network of 2e-superatom Au cores protected by tridentate protecting motifs with u3-S

NASA Astrophysics Data System (ADS)

Tian, Zhimei; Cheng, Longjiu

2015-12-01

Density functional theory calculations have been performed to study the experimentally synthesized Au30S(SR)18 and two related Au30(SR)18 and Au30S2(SR)18 clusters. The patterns of thiolate ligands on the gold cores for the three thiolate-protected Au30 nanoclusters are on the basis of the ``divide and protect'' concept. A novel extended protecting motif with u3-S, S(Au2(SR)2)2AuSR, is discovered, which is termed the tridentate protecting motif. The Au cores of Au30S(SR)18, Au30(SR)18 and Au30S2(SR)18 clusters are Au17, Au20 and Au14, respectively. The superatom-network (SAN) model and the superatom complex (SAC) model are used to explain the chemical bonding patterns, which are verified by chemical bonding analysis based on the adaptive natural density partitioning (AdNDP) method and aromatic analysis on the basis of the nucleus-independent chemical shift (NICS) method. The Au17 core of the Au30S(SR)18 cluster can be viewed as a SAN of one Au6 superatom and four Au4 superatoms. The shape of the Au6 core is identical to that revealed in the recently synthesized Au18(SR)14 cluster. The Au20 core of the Au30(SR)18 cluster can be viewed as a SAN of two Au6 superatoms and four Au4 superatoms. The Au14 core of Au30S2(SR)18 can be regarded as a SAN of two pairs of two vertex-sharing Au4 superatoms. Meanwhile, the Au14 core is an 8e-superatom with 1S21P6 configuration. Our work may aid understanding and give new insights into the chemical synthesis of thiolate-protected Au clusters.Density functional theory calculations have been performed to study the experimentally synthesized Au30S(SR)18 and two related Au30(SR)18 and Au30S2(SR)18 clusters. The patterns of thiolate ligands on the gold cores for the three thiolate-protected Au30 nanoclusters are on the basis of the ``divide and protect'' concept. A novel extended protecting motif with u3-S, S(Au2(SR)2)2AuSR, is discovered, which is termed the tridentate protecting motif. The Au cores of Au30S(SR)18, Au30(SR)18 and Au30S2(SR)18 clusters are Au17, Au20 and Au14, respectively. The superatom-network (SAN) model and the superatom complex (SAC) model are used to explain the chemical bonding patterns, which are verified by chemical bonding analysis based on the adaptive natural density partitioning (AdNDP) method and aromatic analysis on the basis of the nucleus-independent chemical shift (NICS) method. The Au17 core of the Au30S(SR)18 cluster can be viewed as a SAN of one Au6 superatom and four Au4 superatoms. The shape of the Au6 core is identical to that revealed in the recently synthesized Au18(SR)14 cluster. The Au20 core of the Au30(SR)18 cluster can be viewed as a SAN of two Au6 superatoms and four Au4 superatoms. The Au14 core of Au30S2(SR)18 can be regarded as a SAN of two pairs of two vertex-sharing Au4 superatoms. Meanwhile, the Au14 core is an 8e-superatom with 1S21P6 configuration. Our work may aid understanding and give new insights into the chemical synthesis of thiolate-protected Au clusters. Electronic supplementary information (ESI) available: The AdNDP localized natural bonding orbitals of the valence shells of the Au30S(SH)18 cluster. IR spectra, absorption spectra and coordinates of Au30S(SCH3)18, Au30(SCH3)18 and Au30S2(SCH3)18 clusters. See DOI: 10.1039/c5nr05020k

Ionization potential for the 1s{sup 2}2s{sup 2} of berylliumlike systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chung, K.T.; Zhu, X.W.; Wang, Z.W.

1993-05-01

The 1s{sup 2}2s{sup 2}, ground state energies of beryllium- like systems are calculated with a full-core plus correlation method. A partial saturation of basis functions method is used to extrapolated a better nonrelativistic energy. The 1s{sup 2}2s{sup 2} ionization potentials are calculated by including the relativistic corrections, mass polarization and QED effects. These results are compared with the existing theoretical and experimental data in the literature. The predicted BeI, CIII, NIV, and OV ionization potentials are within the quoted experimental error. Our result for FVI, 1267606.7 cm{sup -1}, supports the recent experiment of Engstrom, 1267606(2) cm{sup -1}, over the datummore » in the existing data tables. The predicted specific mass polarization contribution to the ionization potential for BeI, 0.00688 a.u., agrees with the 0.00674(100) a.u. from the experiment of Wen. Using the calculated results of Z=4-10, 15, and 20, we extrapolated the results for other Z systems up to Z=25 for which the ionization potentials are not explicitly computed.« less

Potential microbial contamination during sampling of permafrost soil assessed by tracers

NASA Astrophysics Data System (ADS)

Bang-Andreasen, Toke; Schostag, Morten; Priemé, Anders; Elberling, Bo; Jacobsen, Carsten S.

2017-02-01

Drilling and handling of permanently frozen soil cores without microbial contamination is of concern because contamination e.g. from the active layer above may lead to incorrect interpretation of results in experiments investigating potential and actual microbial activity in these low microbial biomass environments. Here, we present an example of how microbial contamination from active layer soil affected analysis of the potentially active microbial community in permafrost soil. We also present the development and use of two tracers: (1) fluorescent plastic microspheres and (2) Pseudomonas putida genetically tagged with Green Fluorescent Protein production to mimic potential microbial contamination of two permafrost cores. A protocol with special emphasis on avoiding microbial contamination was developed and employed to examine how far microbial contamination can penetrate into permafrost cores. The quantity of tracer elements decreased with depth into the permafrost cores, but the tracers were detected as far as 17 mm from the surface of the cores. The results emphasize that caution should be taken to avoid microbial contamination of permafrost cores and that the application of tracers represents a useful tool to assess penetration of potential microbial contamination into permafrost cores.

Potential microbial contamination during sampling of permafrost soil assessed by tracers.

PubMed

Bang-Andreasen, Toke; Schostag, Morten; Priemé, Anders; Elberling, Bo; Jacobsen, Carsten S

2017-02-23

Drilling and handling of permanently frozen soil cores without microbial contamination is of concern because contamination e.g. from the active layer above may lead to incorrect interpretation of results in experiments investigating potential and actual microbial activity in these low microbial biomass environments. Here, we present an example of how microbial contamination from active layer soil affected analysis of the potentially active microbial community in permafrost soil. We also present the development and use of two tracers: (1) fluorescent plastic microspheres and (2) Pseudomonas putida genetically tagged with Green Fluorescent Protein production to mimic potential microbial contamination of two permafrost cores. A protocol with special emphasis on avoiding microbial contamination was developed and employed to examine how far microbial contamination can penetrate into permafrost cores. The quantity of tracer elements decreased with depth into the permafrost cores, but the tracers were detected as far as 17 mm from the surface of the cores. The results emphasize that caution should be taken to avoid microbial contamination of permafrost cores and that the application of tracers represents a useful tool to assess penetration of potential microbial contamination into permafrost cores.

Potential microbial contamination during sampling of permafrost soil assessed by tracers

PubMed Central

Bang-Andreasen, Toke; Schostag, Morten; Priemé, Anders; Elberling, Bo; Jacobsen, Carsten S.

2017-01-01

Drilling and handling of permanently frozen soil cores without microbial contamination is of concern because contamination e.g. from the active layer above may lead to incorrect interpretation of results in experiments investigating potential and actual microbial activity in these low microbial biomass environments. Here, we present an example of how microbial contamination from active layer soil affected analysis of the potentially active microbial community in permafrost soil. We also present the development and use of two tracers: (1) fluorescent plastic microspheres and (2) Pseudomonas putida genetically tagged with Green Fluorescent Protein production to mimic potential microbial contamination of two permafrost cores. A protocol with special emphasis on avoiding microbial contamination was developed and employed to examine how far microbial contamination can penetrate into permafrost cores. The quantity of tracer elements decreased with depth into the permafrost cores, but the tracers were detected as far as 17 mm from the surface of the cores. The results emphasize that caution should be taken to avoid microbial contamination of permafrost cores and that the application of tracers represents a useful tool to assess penetration of potential microbial contamination into permafrost cores. PMID:28230151

Large-basis ab initio no-core shell model and its application to {sup 12}C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Navratil, P.; Vary, J. P.; Barrett, B. R.

2000-11-01

We present the framework for the ab initio no-core nuclear shell model and apply it to obtain properties of {sup 12}C. We derive two-body effective interactions microscopically for specific model spaces from the realistic CD-Bonn and the Argonne V8' nucleon-nucleon (NN) potentials. We then evaluate binding energies, excitation spectra, radii, and electromagnetic transitions in the 0{Dirac_h}{Omega}, 2{Dirac_h}{Omega}, and 4{Dirac_h}{Omega} model spaces for the positive-parity states and the 1{Dirac_h}{Omega}, 3{Dirac_h}{Omega}, and 5{Dirac_h}{Omega} model spaces for the negative-parity states. Dependence on the model-space size, on the harmonic-oscillator frequency, and on the type of the NN potential, used for the effective interaction derivation,more » are studied. In addition, electromagnetic and weak neutral elastic charge form factors are calculated in the impulse approximation. Sensitivity of the form-factor ratios to the strangeness one-body form-factor parameters and to the influence of isospin-symmetry violation is evaluated and discussed. Agreement between theory and experiment is favorable for many observables, while others require yet larger model spaces and/or three-body forces. The limitations of the present results are easily understood by virtue of the trends established and previous phenomenological results.« less

Unified equation of state for neutron stars on a microscopic basis

NASA Astrophysics Data System (ADS)

Sharma, B. K.; Centelles, M.; Viñas, X.; Baldo, M.; Burgio, G. F.

2015-12-01

We derive a new equation of state (EoS) for neutron stars (NS) from the outer crust to the core based on modern microscopic calculations using the Argonne v18 potential plus three-body forces computed with the Urbana model. To deal with the inhomogeneous structures of matter in the NS crust, we use a recent nuclear energy density functional that is directly based on the same microscopic calculations, and which is able to reproduce the ground-state properties of nuclei along the periodic table. The EoS of the outer crust requires the masses of neutron-rich nuclei, which are obtained through Hartree-Fock-Bogoliubov calculations with the new functional when they are unknown experimentally. To compute the inner crust, Thomas-Fermi calculations in Wigner-Seitz cells are performed with the same functional. Existence of nuclear pasta is predicted in a range of average baryon densities between ≃0.067 fm-3 and ≃0.0825 fm-3, where the transition to the core takes place. The NS core is computed from the new nuclear EoS assuming non-exotic constituents (core of npeμ matter). In each region of the star, we discuss the comparison of the new EoS with previous EoSs for the complete NS structure, widely used in astrophysical calculations. The new microscopically derived EoS fulfills at the same time a NS maximum mass of 2 M⊙ with a radius of 10 km, and a 1.5 M⊙ NS with a radius of 11.6 km.

Influence of rotational energy barriers to the conformational search of protein loops in molecular dynamics and ranking the conformations.

PubMed

Tappura, K

2001-08-15

An adjustable-barrier dihedral angle potential was added as an extension to a novel, previously presented soft-core potential to study its contribution to the efficacy of the search of the conformational space in molecular dynamics. As opposed to the conventional soft-core potential functions, the leading principle in the design of the new soft-core potential, as well as of its extension, the soft-core and adjustable-barrier dihedral angle (SCADA) potential (referred as the SCADA potential), was to maintain the main equilibrium properties of the original force field. This qualifies the methods for a variety of a priori modeling problems without need for additional restraints typically required with the conventional soft-core potentials. In the present study, the different potential energy functions are applied to the problem of predicting loop conformations in proteins. Comparison of the performance of the soft-core and SCADA potential showed that the main hurdles for the efficient sampling of the conformational space of (loops in) proteins are related to the high-energy barriers caused by the Lennard-Jones and Coulombic energy terms, and not to the rotational barriers, although the conformational search can be further enhanced by lowering the rotational barriers of the dihedral angles. Finally, different evaluation methods were studied and a few promising criteria found to distinguish the near-native loop conformations from the wrong ones.

Low back pain in 17 countries, a Rasch analysis of the ICF core set for low back pain.

PubMed

Røe, Cecilie; Bautz-Holter, Erik; Cieza, Alarcos

2013-03-01

Previous studies indicate that a worldwide measurement tool may be developed based on the International Classification of Functioning Disability and Health (ICF) Core Sets for chronic conditions. The aim of the present study was to explore the possibility of constructing a cross-cultural measurement of functioning for patients with low back pain (LBP) on the basis of the Comprehensive ICF Core Set for LBP and to evaluate the properties of the ICF Core Set. The Comprehensive ICF Core Set for LBP was scored by health professionals for 972 patients with LBP from 17 countries. Qualifier levels of the categories, invariance across age, sex and countries, construct validity and the ordering of the categories in the components of body function, body structure, activities and participation were explored by Rasch analysis. The item-trait χ2-statistics showed that the 53 categories in the ICF Core Set for LBP did not fit the Rasch model (P<0.001). The main challenge was the invariance in the responses according to country. Analysis of the four countries with the largest sample sizes indicated that the data from Germany fit the Rasch model, and the data from Norway, Serbia and Kuwait in terms of the components of body functions and activities and participation also fit the model. The component of body functions and activity and participation had a negative mean location, -2.19 (SD 1.19) and -2.98 (SD 1.07), respectively. The negative location indicates that the ICF Core Set reflects patients with a lower level of function than the present patient sample. The present results indicate that it may be possible to construct a clinical measure of function on the basis of the Comprehensive ICF Core Set for LBP by calculating country-specific scores before pooling the data.

Effect of a core-softened O-O interatomic interaction on the shock compression of fused silica

NASA Astrophysics Data System (ADS)

Izvekov, Sergei; Weingarten, N. Scott; Byrd, Edward F. C.

2018-03-01

Isotropic soft-core potentials have attracted considerable attention due to their ability to reproduce thermodynamic, dynamic, and structural anomalies observed in tetrahedral network-forming compounds such as water and silica. The aim of the present work is to assess the relevance of effective core-softening pertinent to the oxygen-oxygen interaction in silica to the thermodynamics and phase change mechanisms that occur in shock compressed fused silica. We utilize the MD simulation method with a recently published numerical interatomic potential derived from an ab initio MD simulation of liquid silica via force-matching. The resulting potential indicates an effective shoulder-like core-softening of the oxygen-oxygen repulsion. To better understand the role of the core-softening we analyze two derivative force-matching potentials in which the soft-core is replaced with a repulsive core either in the three-body potential term or in all the potential terms. Our analysis is further augmented by a comparison with several popular empirical models for silica that lack an explicit core-softening. The first outstanding feature of shock compressed glass reproduced with the soft-core models but not with the other models is that the shock compression values at pressures above 20 GPa are larger than those observed under hydrostatic compression (an anomalous shock Hugoniot densification). Our calculations indicate the occurrence of a phase transformation along the shock Hugoniot that we link to the O-O repulsion core-softening. The phase transformation is associated with a Hugoniot temperature reversal similar to that observed experimentally. With the soft-core models, the phase change is an isostructural transformation between amorphous polymorphs with no associated melting event. We further examine the nature of the structural transformation by comparing it to the Hugoniot calculations for stishovite. For stishovite, the Hugoniot exhibits temperature reversal and associated phase transformation, which is a transition to a disordered phase (liquid or dense amorphous), regardless of whether or not the model accounts for core-softening. The onset pressures of the transformation predicted by different models show a wide scatter within 60-110 GPa; for potentials without core-softening, the onset pressure is much higher than 110 GPa. Our results show that the core-softening of the interaction in the oxygen subsystem of silica is the key mechanism for the structural transformation and thermodynamics in shock compressed silica. These results may provide an important contribution to a unified picture of anomalous response to shock compression observed in other network-forming oxides and single-component systems with core-softening of effective interactions.

All-electron molecular Dirac-Hartree-Fock calculations - The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Taylor, Peter R.; Faegri, Knut, Jr.; Partridge, Harry

1991-01-01

A basis-set-expansion Dirac-Hartree-Fock program for molecules is described. Bond lengths and harmonic frequencies are presented for the ground states of the group 4 tetrahydrides, CH4, SiH4, GeH4, SnH4, and PbH4. The results are compared with relativistic effective core potential (RECP) calculations, first-order perturbation theory (PT) calculations and with experimental data. The bond lengths are well predicted by first-order perturbation theory for all molecules, but none of the RECP's considered provides a consistent prediction. Perturbation theory overestimates the relativistic correction to the harmonic frequencies; the RECP calculations underestimate the correction.

All-electron molecular Dirac-Hartree-Fock calculations: The group 4 tetrahydrides CH4, SiH4, GeH4, SnH4 and PbH4

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Taylor, Peter R.; Faegri, Knut, Jr.; Partridge, Harry

1990-01-01

A basis-set-expansion Dirac-Hartree-Fock program for molecules is described. Bond lengths and harmonic frequencies are presented for the ground states of the group 4 tetrahydrides, CH4, SiH4, GeH4, SnH4, and PbH4. The results are compared with relativistic effective core potential (RECP) calculations, first-order perturbation theory (PT) calculations and with experimental data. The bond lengths are well predicted by first-order perturbation theory for all molecules, but non of the RECP's considered provides a consistent prediction. Perturbation theory overestimates the relativistic correction to the harmonic frequencies; the RECP calculations underestimate the correction.

Different 57Fe microenvironments in the nanosized iron cores in human liver ferritin and its pharmaceutical analogues on the basis of temperature dependent Mössbauer spectroscopy

NASA Astrophysics Data System (ADS)

Oshtrakh, M. I.; Alenkina, I. V.; Klencsár, Z.; Kuzmann, E.; Semionkin, V. A.

2017-02-01

Mössbauer spectra of human liver ferritin and its pharmaceutical analogues Ferrum Lek and Maltofer® measured at various temperatures within the range of 295-83 K were fitted using five quadrupole doublets related to different 57Fe microenvironments in various layers/regions of the ferrihydrite and akaganéite iron cores. The observed anomalous temperature dependences of some Mössbauer parameters were considered as a result of low temperature structural rearrangements in different layers/regions in the iron core.

Construction of digital core by adaptive porosity method

NASA Astrophysics Data System (ADS)

Xia, Huifen; Liu, Ting; Zhao, Ling; Sun, Yanyu; Pan, Junliang

2017-05-01

The construction of digital core has its unique advantages in the study of water flooding or polymer flooding oil displacement efficiency. The frequency distribution of pore size is measured by mercury injection experiment, the coordination number by CT scanning method, and the wettability data by imbibition displacement was measured, on the basis of considering the ratio of pore throat ratio and wettability, the principle of adaptive porosity is used to construct the digital core. The results show that the water flooding recovery, the degree of polymer flooding and the results of the Physical simulation experiment are in good agreement.

"What--me worry?" "Why so serious?": a personal view on the Fukushima nuclear reactor accidents.

PubMed

Gallucci, Raymond

2012-09-01

Infrequently, it seems that a significant accident precursor or, worse, an actual accident, involving a commercial nuclear power reactor occurs to remind us of the need to reexamine the safety of this important electrical power technology from a risk perspective. Twenty-five years since the major core damage accident at Chernobyl in the Ukraine, the Fukushima reactor complex in Japan experienced multiple core damages as a result of an earthquake-induced tsunami beyond either the earthquake or tsunami design basis for the site. Although the tsunami itself killed tens of thousands of people and left the area devastated and virtually uninhabitable, much concern still arose from the potential radioactive releases from the damaged reactors, even though there was little population left in the area to be affected. As a lifelong probabilistic safety analyst in nuclear engineering, even I must admit to a recurrence of the doubt regarding nuclear power safety after Fukushima that I had experienced after Three Mile Island and Chernobyl. This article is my attempt to "recover" my personal perspective on acceptable risk by examining both the domestic and worldwide history of commercial nuclear power plant accidents and attempting to quantify the risk in terms of the frequency of core damage that one might glean from a review of operational history. © 2012 Society for Risk Analysis.

Efficient implementation of core-excitation Bethe-Salpeter equation calculations

NASA Astrophysics Data System (ADS)

Gilmore, K.; Vinson, John; Shirley, E. L.; Prendergast, D.; Pemmaraju, C. D.; Kas, J. J.; Vila, F. D.; Rehr, J. J.

2015-12-01

We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including X-ray absorption (XAS), X-ray emission (XES), and both resonant and non-resonant inelastic X-ray scattering spectra (N/RIXS). Calculations are based on density functional theory (DFT) electronic structures generated either by ABINIT or QuantumESPRESSO, both plane-wave basis, pseudopotential codes. This electronic structure is improved through the inclusion of a GW self energy. The projector augmented wave technique is used to evaluate transition matrix elements between core-level and band states. Final two-particle scattering states are obtained with the NIST core-level BSE solver (NBSE). We have previously reported this implementation, which we refer to as OCEAN (Obtaining Core Excitations from Ab initio electronic structure and NBSE) (Vinson et al., 2011). Here, we present additional efficiencies that enable us to evaluate spectra for systems ten times larger than previously possible; containing up to a few thousand electrons. These improvements include the implementation of optimal basis functions that reduce the cost of the initial DFT calculations, more complete parallelization of the screening calculation and of the action of the BSE Hamiltonian, and various memory reductions. Scaling is demonstrated on supercells of SrTiO3 and example spectra for the organic light emitting molecule Tris-(8-hydroxyquinoline)aluminum (Alq3) are presented. The ability to perform large-scale spectral calculations is particularly advantageous for investigating dilute or non-periodic systems such as doped materials, amorphous systems, or complex nano-structures.

Parallel Lattice Basis Reduction Using a Multi-threaded Schnorr-Euchner LLL Algorithm

NASA Astrophysics Data System (ADS)

Backes, Werner; Wetzel, Susanne

In this paper, we introduce a new parallel variant of the LLL lattice basis reduction algorithm. Our new, multi-threaded algorithm is the first to provide an efficient, parallel implementation of the Schorr-Euchner algorithm for today’s multi-processor, multi-core computer architectures. Experiments with sparse and dense lattice bases show a speed-up factor of about 1.8 for the 2-thread and about factor 3.2 for the 4-thread version of our new parallel lattice basis reduction algorithm in comparison to the traditional non-parallel algorithm.

3-Iodobenzaldehyde: XRD, FT-IR, Raman and DFT studies.

PubMed

Kumar, Chandraju Sadolalu Chidan; Parlak, Cemal; Tursun, Mahir; Fun, Hoong-Kun; Rhyman, Lydia; Ramasami, Ponnadurai; Alswaidan, Ibrahim A; Keşan, Gürkan; Chandraju, Siddegowda; Quah, Ching Kheng

2015-06-15

The structure of 3-iodobenzaldehyde (3IB) was characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 3IB were examined using density functional theory (DFT) method, with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set for all atoms except for iodine. The LANL2DZ effective core basis set was used for iodine. Potential energy distribution (PED) analysis of normal modes was performed to identify characteristic frequencies. 3IB crystallizes in monoclinic space group P21/c with the O-trans form. There is a good agreement between the theoretically predicted structural parameters, and vibrational frequencies and those obtained experimentally. In order to understand halogen effect, 3-halogenobenzaldehyde [XC6H4CHO; X=F, Cl and Br] was also studied theoretically. The free energy difference between the isomers is small but the rotational barrier is about 8kcal/mol. An atypical behavior of fluorine affecting conformational preference is observed. Copyright © 2015 Elsevier B.V. All rights reserved.

Methods for computing comet core temperatures

NASA Astrophysics Data System (ADS)

McKay, C. P.; Squyres, S. W.; Reynolds, R. T.

1986-06-01

The temperature profile within the comet nucleus provides the key to an understanding of the history of the volatiles within a comet. Certain difficulties arise in connection with current cometary temperature models. It is shown that the constraint of zero net heat flow can be used to derive general analytical expressions which will allow for the determination of comet core temperature for a spherically symmetric comet, taking into account information about the surface temperature and the thermal conductivity. The obtained results are compared with the expression for comet core temperatures considered by Klinger (1981). Attention is given to analytical results, an example case, and numerical models. The formalization developed makes it possible to determine the core temperature on the basis of the numerical models of the surface temperature.

Correlation consistent basis sets for actinides. I. The Th and U atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peterson, Kirk A., E-mail: kipeters@wsu.edu

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Bothmore » series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.« less

Toward unified ice core chronologies with the DatIce tool

NASA Astrophysics Data System (ADS)

Toye Mahamadou Kele, H.; Lemieux-Dudon, B.; Blayo, E.

2012-04-01

Antarctic and Greenland ice cores provide a means to study the phase relationships of climate changes in both hemispheres. They also enable to study the timing between climate, and greenhouse gases or orbital forcings. One key step for such studies is to improve the absolute and relative precisions of ice core age scales (for ice and trapped gas), and beyond that, to try to reach the best consistency between chronologies of paleo records of any kind. The DatIce tool is designed to increase the consistency between pre-existing (also called background) core chronologies. It formulates a variational inverse problem which aims at correcting three key quantities that uniquely define the core age scales: the accumulation rate, the total thinning function, and the close-off depth. For that purpose, it integrates paleo data constraints of many types among which age markers (with for instance documented volcanoes eruptions), and stratigraphic links (with for instance abrupt changes in methane concentration). A cost function is built that enables to calculate new chronologies by making a trade-off between all the constraints (background chronologies and paleo data). The method presented in Lemieux-Dudon et al (2010) has already been applied simultaneously to EPICA EDML and EDC, Vostok and NGRIP. Currently, on going works are conducted at LSCE Saclay and LGGE Grenoble laboratories to construct unified Antarctic chronologies by applying the DatIce tool with new ice cores and new sets of paleo measurements. We here present the DatIce tool, the underlying methodology, and its potential applications. We further show some improvements that have been made recently. We especially adress the issue related to the calibration of the error of pre-existing core chronologies. They are inputs that may have a strong impact on the results. However these uncertainties are uneasy to analyze, since prior chronologies are most of the time assessed on the basis of glaciological models (firn densification and ice flow models) which still face large uncertainties (forcing fields, model parameters, mechanic and physic formulation). For that reason, we chose to calibrate errors by applying consistency diagnostics, a classical method in data assimilation (Desrozier et al, 2009).

Denali Ice Core MSA: A Record of North Pacific Primary Productivity

NASA Astrophysics Data System (ADS)

Polashenski, D.; Osterberg, E. C.; Winski, D.; Kreutz, K. J.; Wake, C. P.; Ferris, D. G.; Introne, D.; Campbell, S. W.

2017-12-01

The high nutrient, low chlorophyll region of the North Pacific is one of the most biologically productive marine ecosystems in the world and forms the basis of commercial, sport, and subsistence fisheries worth more than a billion dollars annually. Marine phytoplankton prove to be important both as the primary producers in these ecosystems and as a major source of biogenic sulfur emissions which have long been hypothesized to serve as a biological control on Earth's climate system. Despite their importance, the record of marine phytoplankton abundance and the flux of biogenic sulfur from these regions is not well constrained. In situ measurements of marine phytoplankton from oceanographic cruises over the past several decades are limited in both spatial and temporal resolution. Meanwhile, marine sediment records may provide insight on million year timescales, but lack decadal resolution due to slow sediment deposition rates and bioturbation. In this study, we aim to investigate changes in marine phytoplankton productivity of the northeastern subarctic Pacific Ocean (NSPO) over the twentieth century using the methanesulfonic acid (MSA) record from the Mt. Hunter ice cores drilled in Denali National Park, Alaska. These parallel, 208 meter long ice cores were drilled during the 2013 field season on the Mt. Hunter plateau (63° N, 151° W, 4,000 m above sea level). Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) modeling is used to identify likely source areas in the NSPO for MSA being transported to the core site. SeaWiFS satellite imagery allows for a direct comparison of chlorophyll a concentrations in these source areas with MSA concentrations in the core record through time. Our findings suggest that the Denali ice core MSA record reflects changes in the biological productivity of marine phytoplankton and shows a significant decline in MSA beginning in 1961. We investigate several hypotheses for potential mechanisms driving this MSA decline including iron limitation from windblown dust, copper toxicity, phytoplankton speciation change, and a change in moisture source using additional chemical records from the Denali ice core.

Core stability training for injury prevention.

PubMed

Huxel Bliven, Kellie C; Anderson, Barton E

2013-11-01

Enhancing core stability through exercise is common to musculoskeletal injury prevention programs. Definitive evidence demonstrating an association between core instability and injury is lacking; however, multifaceted prevention programs including core stabilization exercises appear to be effective at reducing lower extremity injury rates. PUBMED WAS SEARCHED FOR EPIDEMIOLOGIC, BIOMECHANIC, AND CLINICAL STUDIES OF CORE STABILITY FOR INJURY PREVENTION (KEYWORDS: "core OR trunk" AND "training OR prevention OR exercise OR rehabilitation" AND "risk OR prevalence") published between January 1980 and October 2012. Articles with relevance to core stability risk factors, assessment, and training were reviewed. Relevant sources from articles were also retrieved and reviewed. Stabilizer, mobilizer, and load transfer core muscles assist in understanding injury risk, assessing core muscle function, and developing injury prevention programs. Moderate evidence of alterations in core muscle recruitment and injury risk exists. Assessment tools to identify deficits in volitional muscle contraction, isometric muscle endurance, stabilization, and movement patterns are available. Exercise programs to improve core stability should focus on muscle activation, neuromuscular control, static stabilization, and dynamic stability. Core stabilization relies on instantaneous integration among passive, active, and neural control subsystems. Core muscles are often categorized functionally on the basis of stabilizing or mobilizing roles. Neuromuscular control is critical in coordinating this complex system for dynamic stabilization. Comprehensive assessment and training require a multifaceted approach to address core muscle strength, endurance, and recruitment requirements for functional demands associated with daily activities, exercise, and sport.

Nitride stabilized core/shell nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuttiyiel, Kurian Abraham; Sasaki, Kotaro; Adzic, Radoslav R.

Nitride stabilized metal nanoparticles and methods for their manufacture are disclosed. In one embodiment the metal nanoparticles have a continuous and nonporous noble metal shell with a nitride-stabilized non-noble metal core. The nitride-stabilized core provides a stabilizing effect under high oxidizing conditions suppressing the noble metal dissolution during potential cycling. The nitride stabilized nanoparticles may be fabricated by a process in which a core is coated with a shell layer that encapsulates the entire core. Introduction of nitrogen into the core by annealing produces metal nitride(s) that are less susceptible to dissolution during potential cycling under high oxidizing conditions.

Regulation of Chemokine Expression by Lipopolysaccharide In Vitro and In Vivo

DTIC Science & Technology

2002-06-10

chain, the core polysaccharide , and the lipid A domain (Figure 1A). The hydrophilic O-specific chain is a polymer of repeating oligosaccharide units...necessary for protection from phagocytosis and complement-mediated lysis in vivo (9, 10). Linking the O-specific chain to lipid A is a core polysaccharide ...region that is relatively conserved among bacterial families on the basis of its monosaccharide composition. Among the common elements in the

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J.

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate thatmore » the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.« less

Successive measurements of streaming potential and electroosmotic pressure with the same core-holder

NASA Astrophysics Data System (ADS)

Yin, Chenggang; Hu, Hengshan; Yu, Chunhao; Wang, Jun

2018-05-01

Successive measurements of the streaming potential and electroosmotic pressure of each core sample are important for understanding the mechanisms of electrokinetic effects. In previous studies, one plug of the core-holder needs to be replaced in these two experiments, which causes the change of the fluid parameters and the boundary conditions in the core. We design a new core-holder to permit successive experiments without plug replacement, which ensures the consistency of the measurement environment. A two-direction harmonic pressure-driving source is accordingly designed. Using this new equipment, electrokinetic experiments conducted ten core samples at 0.4 mol/L NaCl solution. The results show good agreement between the electrokinetically deduced permeability and premeasured gas permeability. For high salinity saturated samples, the permeability can be inverted from electroosmotic effect instead of the streaming potential.

An ab initio study of the low-lying doublet states of AgO and AgS

NASA Astrophysics Data System (ADS)

Bauschlicher, Charles W.; Partridge, Harry; Langhoff, Stephen R.

1990-11-01

Spectroscopic constants ( Do, re, μ e, Te) are determined for the doublet states of AgO and AgS below ≈ 30000 cm -1. valence basis sets are employed in conjunction with relativistic effective core potentials (RECPs). Electron correlation is included using the modified coupled-pair functional (MCPF) and multireferenceconfiguration interaction (MRCI) methods. The A 2Σ +-X 2Π band system is found to occur in the near infrared ( ≈ 9000 cm -1) and to be relatively weak with a radiative lifetime of 900 μs for A 2Σ + (ν = 0). The weakly bound C 2Π state (our notation), the upper state of the blue system, is found to require high levels of theoretical treatment to determine a quantitatively accurate potential. The red system is assigned as a transition from the C 2Π state to the previously unobserved A 2Σ + state. Several additional transitions are identified that should be detectable experiment A more limited study is performed for the vertical excitation spectrum of AgS. In addition, a detailed all-electron study of the X 2Π and A 2Σ + states of AgO is carried out using large atomic natural orbital (ANO) basis sets. Our best calculated Do value for AgO is significantly less than the experimental value, which suggests that there may be some systematic error in the experimental determination.

Core attitudes of professionals in palliative care: a qualitative study.

PubMed

Simon, Steffen T; Ramsenthaler, Christina; Bausewein, Claudia; Krischke, Norbert; Geiss, Gerlinde

2009-08-01

Self-awareness of one's own reactions towards patients and their relatives is of paramount importance for all professionals in palliative care. 'Core attitude' describes the way in which a person perceives himself and the world, and forms the basis for his actions and thoughts. The aim of this study is to explore what core attitude means for palliative care professionals and whether there is a specific core attitude in palliative care. Qualitative study with 10 face-to-face in-depth interviews with experts in palliative care (nurses, physicians, social workers, psychologists, chaplain) in Germany. Core attitude in palliative care can be best described with the following three domains: 1) personal characteristics; 2) experience of care; and 3) competence in care. Authenticity is the most important characteristic of professionals, along with honesty and mindfulness. Core attitude primarily becomes apparent in the relationship with the patient. Perception and listening are key competences. The experts emphasized the universality of the core attitude in the care of ill people. They stressed the importance and relevance of teaching core attitudes in palliative care education. In the field of palliative care, core attitude consists predominately of authenticity, manifests itself in relationships, and requires a high degree of perceptiveness.

Anticipatory control of xenon in a pressurized water reactor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Impink, A.J. Jr.

1987-02-10

A method is described for automatically dampening xenon-135 spatial transients in the core of a pressurized water reactor having control rods which regulate reactor power level, comprising the steps of: measuring the neutron flu in the reactor core at a plurality of axially spaced locations on a real-time, on-line basis; repetitively generating from the neutron flux measurements, on a point-by-point basis, signals representative of the current axial distribution of xenon-135, and signals representative of the current rate of change of the axial distribution of xenon-135; generating from the xenon-135 distribution signals and the rate of change of xenon distribution signals,more » control signals for reducing the xenon transients; and positioning the control rods as a function of the control signals to dampen the xenon-135 spatial transients.« less

Silica-Coated Core-Shell Structured Polystyrene Nanospheres and Their Size-Dependent Mechanical Properties.

PubMed

Cao, Xu; Pan, Guoshun; Huang, Peng; Guo, Dan; Xie, Guoxin

2017-08-22

The core-shell structured PS/SiO 2 composite nanospheres were synthesized on the basis of a modified Stöber method. The mechanical properties of monodisperse nanospheres were characterized with nanoindentation on the basis of the atomic force microscopy (AFM). The surface morphologies of PS/SiO 2 composite nanospheres was scanned with the tapping mode of AFM, and the force-distance curves were measured with the contact mode of AFM. Different contact models were compared for the analyses of experimental data. The elastic moduli of PS/SiO 2 composite nanosphere (4-40 GPa) and PS nanosphere (∼3.4 GPa) were obtained with the Hertz and Johnson-Kendall-Roberts (JKR) models, respectively, and the JKR model was proven to be more appropriate for calculating the elastic modulus of PS/SiO 2 nanospheres. The elastic modulus of SiO 2 shell gradually approached a constant value (∼46 GPa) with the increase of SiO 2 shell thickness. A core-shell model was proposed for describing the relationship between PS/SiO 2 composite nanosphere's elastic modulus and shell thickness. The mechanical properties of the composite nanospheres were reasonably explained on the basis of the growth mechanism of PS/SiO 2 composite nanospheres, in particular the SiO 2 shell's formation process. Available research data of PS/SiO 2 composite nanospheres in this work can provide valuable guidance for their effective application in surface engineering, micro/nanomanufacturing, lubrication, and so on.

The Effect of Temperature on Faceplate/Core Delamination in Composite/Titanium Sandwich Plates

NASA Technical Reports Server (NTRS)

Liechti, Kenneth M.; Marton, Balazs

2000-01-01

A study was made of the delamination behavior of sandwich beams made of titanium core bonded to face-plates that consisted of carbon fiber reinforced polymer composite. Nominally mode I behavior was considered at 23C and 180C, by making use of a specially reinforced double cantilever (DCB) specimens. The toughness of the bond between the faceplate and the core was determined on the basis of a beam on elastic foundation analysis. The specimen compliance, and toughness were all independent of temperature in these relatively short-term experiments. The fracture mechanism showed temperature dependence, due to the hygrothermal sensitivity of the adhesive.

Selected data for sediment cores collected in Chesapeake Bay in 1996 and 1998

USGS Publications Warehouse

Baucom, P.C.; Bratton, J.F.; Colman, Steven M.; Moore, Johnnie N.; King, John W.; Seal, Chip; Seal, R.R.

2001-01-01

As part of a study of recent history of the Chesapeake Bay ecosystem, one- to eight- meter long sediment cores were obtained from the mesohaline section of the Chesapeake Bay between the mouths of the Potomac and Rhode Rivers. The sediments consist of three lithofacies: coarse-grained channel deposits, restricted-estuary sands and muds, and open-estuary muds. Water content, biogenic silica, magnetic susceptibility, trace metals, and nutrients (carbon, nitrogen, and their isotopes) were measured in the cores. Biogenic silica, trace-metal, and nutrient data provide a strong basis for discussing past primary productivity and water-column anoxia in the bay.

Hawaii scientific drilling protect: Summary of preliminary results

USGS Publications Warehouse

DePaolo, D.; Stolper, E.; Thomas, D.; Albarede, F.; Chadwick, O.; Clague, D.; Feigenson, M.; Frey, F.; Garcia, M.; Hofmann, A.; Ingram, B.L.; Kennedy, B.M.; Kirschvink, J.; Kurz, M.; Laj, Carlo; Lockwood, J.; Ludwig, K.; McEvilly, T.; Moberly, R.; Moore, G.; Moore, J.; Morin, R.; Paillet, F.; Renne, P.; Rhodes, M.; Tatsumoto, M.; Taylor, H.; Walker, G.; Wilkins, R.

1996-01-01

Petrological, geochemical, geomagnetic, and volcanological characterization of the recovered core from a 1056-m-deep well into the flank of the Mauna Kea volcano in Hilo, Hawaii, and downhole logging and fluid sampling have provided a unique view of the evolution and internal structure of a major oceanic volcano unavailable from surface exposures. Core recovery was ~90%, yielding a time series of fresh, subaerial lavas extending back to ~400 ka. Results of this 1993 project provide a basis for a more ambitious project to core drill a well 4.5 km deep in a nearby location with the goal of recovering an extended, high-density stratigraphic sequence of lavas.

First targeted search for gravitational-wave bursts from core-collapse supernovae in data of first-generation laser interferometer detectors

NASA Astrophysics Data System (ADS)

Abbott, B. P.; Abbott, R.; Abbott, T. D.; Abernathy, M. R.; Acernese, F.; Ackley, K.; Adams, C.; Adams, T.; Addesso, P.; Adhikari, R. X.; Adya, V. B.; Affeldt, C.; Agathos, M.; Agatsuma, K.; Aggarwal, N.; Aguiar, O. D.; Aiello, L.; Ain, A.; Ajith, P.; Allen, B.; Allocca, A.; Altin, P. A.; Anderson, S. B.; Anderson, W. G.; Arai, K.; Araya, M. C.; Arceneaux, C. C.; Areeda, J. S.; Arnaud, N.; Arun, K. G.; Ascenzi, S.; Ashton, G.; Ast, M.; Aston, S. M.; Astone, P.; Aufmuth, P.; Aulbert, C.; Babak, S.; Bacon, P.; Bader, M. K. M.; Baker, P. T.; Baldaccini, F.; Ballardin, G.; Ballmer, S. W.; Barayoga, J. C.; Barclay, S. E.; Barish, B. C.; Barker, D.; Barone, F.; Barr, B.; Barsotti, L.; Barsuglia, M.; Barta, D.; Bartlett, J.; Bartos, I.; Bassiri, R.; Basti, A.; Batch, J. C.; Baune, C.; Bavigadda, V.; Bazzan, M.; Behnke, B.; Bejger, M.; Bell, A. S.; Bell, C. J.; Berger, B. K.; Bergman, J.; Bergmann, G.; Berry, C. P. L.; Bersanetti, D.; Bertolini, A.; Betzwieser, J.; Bhagwat, S.; Bhandare, R.; Bilenko, I. A.; Billingsley, G.; Birch, J.; Birney, R.; Biscans, S.; Bisht, A.; Bitossi, M.; Biwer, C.; Bizouard, M. A.; Blackburn, J. K.; Blair, C. D.; Blair, D. G.; Blair, R. M.; Bloemen, S.; Bock, O.; Bodiya, T. P.; Boer, M.; Bogaert, G.; Bogan, C.; Bohe, A.; Bojtos, P.; Bond, C.; Bondu, F.; Bonnand, R.; Boom, B. A.; Bork, R.; Boschi, V.; Bose, S.; Bouffanais, Y.; Bozzi, A.; Bradaschia, C.; Brady, P. R.; Braginsky, V. B.; Branchesi, M.; Brau, J. E.; Briant, T.; Brillet, A.; Brinkmann, M.; Brisson, V.; Brockill, P.; Brooks, A. F.; Brown, D. A.; Brown, D. D.; Brown, N. M.; Buchanan, C. C.; Buikema, A.; Bulik, T.; Bulten, H. J.; Buonanno, A.; Buskulic, D.; Buy, C.; Byer, R. L.; Cadonati, L.; Cagnoli, G.; Cahillane, C.; Calderón Bustillo, J.; Callister, T.; Calloni, E.; Camp, J. B.; Cannon, K. C.; Cao, J.; Capano, C. D.; Capocasa, E.; Carbognani, F.; Caride, S.; Casanueva Diaz, J.; Casentini, C.; Caudill, S.; Cavaglià, M.; Cavalier, F.; Cavalieri, R.; Cella, G.; Cepeda, C. B.; Cerboni Baiardi, L.; Cerretani, G.; Cesarini, E.; Chakraborty, R.; Chalermsongsak, T.; Chamberlin, S. J.; Chan, M.; Chao, S.; Charlton, P.; Chassande-Mottin, E.; Chen, H. Y.; Chen, Y.; Cheng, C.; Chincarini, A.; Chiummo, A.; Cho, H. S.; Cho, M.; Chow, J. H.; Christensen, N.; Chu, Q.; Chua, S.; Chung, S.; Ciani, G.; Clara, F.; Clark, J. A.; Cleva, F.; Coccia, E.; Cohadon, P.-F.; Colla, A.; Collette, C. G.; Cominsky, L.; Constancio, M.; Conte, A.; Conti, L.; Cook, D.; Corbitt, T. R.; Cornish, N.; Corpuz, A.; Corsi, A.; Cortese, S.; Costa, C. A.; Coughlin, M. W.; Coughlin, S. B.; Coulon, J.-P.; Countryman, S. T.; Couvares, P.; Coward, D. M.; Cowart, M. J.; Coyne, D. C.; Coyne, R.; Craig, K.; Creighton, J. D. E.; Cripe, J.; Crowder, S. G.; Cumming, A.; Cunningham, L.; Cuoco, E.; Dal Canton, T.; Danilishin, S. L.; D'Antonio, S.; Danzmann, K.; Darman, N. S.; Dattilo, V.; Dave, I.; Daveloza, H. P.; Davier, M.; Davies, G. S.; Daw, E. J.; Day, R.; DeBra, D.; Debreczeni, G.; Degallaix, J.; De Laurentis, M.; Deléglise, S.; Del Pozzo, W.; Denker, T.; Dent, T.; Dergachev, V.; De Rosa, R.; DeRosa, R. T.; DeSalvo, R.; Dhurandhar, S.; Díaz, M. C.; Di Fiore, L.; Di Giovanni, M.; Di Girolamo, T.; Di Lieto, A.; Di Pace, S.; Di Palma, I.; Di Virgilio, A.; Dojcinoski, G.; Dolique, V.; Donovan, F.; Dooley, K. L.; Doravari, S.; Douglas, R.; Downes, T. P.; Drago, M.; Drever, R. W. P.; Driggers, J. C.; Du, Z.; Ducrot, M.; Dwyer, S. E.; Edo, T. B.; Edwards, M. C.; Effler, A.; Eggenstein, H.-B.; Ehrens, P.; Eichholz, J.; Eikenberry, S. S.; Engels, W.; Essick, R. C.; Etzel, T.; Evans, M.; Evans, T. M.; Everett, R.; Factourovich, M.; Fafone, V.; Fair, H.; Fairhurst, S.; Fan, X.; Fang, Q.; Farinon, S.; Farr, B.; Farr, W. M.; Favata, M.; Fays, M.; Fehrmann, H.; Fejer, M. M.; Ferrante, I.; Ferreira, E. C.; Ferrini, F.; Fidecaro, F.; Fiori, I.; Fiorucci, D.; Fisher, R. P.; Flaminio, R.; Fletcher, M.; Fournier, J.-D.; Frasca, S.; Frasconi, F.; Frei, Z.; Freise, A.; Frey, R.; Frey, V.; Fricke, T. T.; Fritschel, P.; Frolov, V. V.; Fulda, P.; Fyffe, M.; Gabbard, H. A. G.; Gair, J. R.; Gammaitoni, L.; Gaonkar, S. G.; Garufi, F.; Gaur, G.; Gehrels, N.; Gemme, G.; Genin, E.; Gennai, A.; George, J.; Gergely, L.; Germain, V.; Ghosh, Archisman; Ghosh, S.; Giaime, J. A.; Giardina, K. D.; Giazotto, A.; Gill, K.; Glaefke, A.; Goetz, E.; Goetz, R.; Gondan, L.; González, G.; Gonzalez Castro, J. M.; Gopakumar, A.; Gordon, N. A.; Gorodetsky, M. L.; Gossan, S. E.; Gosselin, M.; Gouaty, R.; Grado, A.; Graef, C.; Graff, P. B.; Granata, M.; Grant, A.; Gras, S.; Gray, C.; Greco, G.; Green, A. C.; Groot, P.; Grote, H.; Grunewald, S.; Guidi, G. M.; Guo, X.; Gupta, A.; Gupta, M. K.; Gushwa, K. E.; Gustafson, E. K.; Gustafson, R.; Hacker, J. J.; Hall, B. R.; Hall, E. D.; Hammond, G.; Haney, M.; Hanke, M. M.; Hanks, J.; Hanna, C.; Hannam, M. D.; Hanson, J.; Hardwick, T.; Harms, J.; Harry, G. M.; Harry, I. W.; Hart, M. J.; Hartman, M. T.; Haster, C.-J.; Haughian, K.; Heidmann, A.; Heintze, M. C.; Heitmann, H.; Hello, P.; Hemming, G.; Hendry, M.; Heng, I. S.; Hennig, J.; Heptonstall, A. W.; Heurs, M.; Hild, S.; Hoak, D.; Hodge, K. A.; Hofman, D.; Hollitt, S. E.; Holt, K.; Holz, D. E.; Hopkins, P.; Hosken, D. J.; Hough, J.; Houston, E. A.; Howell, E. J.; Hu, Y. M.; Huang, S.; Huerta, E. A.; Huet, D.; Hughey, B.; Husa, S.; Huttner, S. H.; Huynh-Dinh, T.; Idrisy, A.; Indik, N.; Ingram, D. R.; Inta, R.; Isa, H. N.; Isac, J.-M.; Isi, M.; Islas, G.; Isogai, T.; Iyer, B. R.; Izumi, K.; Jacqmin, T.; Jang, H.; Jani, K.; Jaranowski, P.; Jawahar, S.; Jiménez-Forteza, F.; Johnson, W. W.; Jones, D. I.; Jones, R.; Jonker, R. J. G.; Ju, L.; Haris, K.; Kalaghatgi, C. V.; Kalmus, P.; Kalogera, V.; Kamaretsos, I.; Kandhasamy, S.; Kang, G.; Kanner, J. B.; Karki, S.; Kasprzack, M.; Katsavounidis, E.; Katzman, W.; Kaufer, S.; Kaur, T.; Kawabe, K.; Kawazoe, F.; Kéfélian, F.; Kehl, M. S.; Keitel, D.; Kelley, D. B.; Kells, W.; Kennedy, R.; Key, J. S.; Khalaidovski, A.; Khalili, F. Y.; Khan, I.; Khan, S.; Khan, Z.; Khazanov, E. A.; Kijbunchoo, N.; Kim, Chunglee; Kim, J.; Kim, K.; Kim, Nam-Gyu; Kim, Namjun; Kim, Y.-M.; King, E. J.; King, P. J.; Kinzel, D. L.; Kissel, J. S.; Kleybolte, L.; Klimenko, S.; Koehlenbeck, S. M.; Kokeyama, K.; Koley, S.; Kondrashov, V.; Kontos, A.; Korobko, M.; Korth, W. Z.; Kowalska, I.; Kozak, D. B.; Kringel, V.; Krishnan, B.; Królak, A.; Krueger, C.; Kuehn, G.; Kumar, P.; Kuo, L.; Kutynia, A.; Lackey, B. D.; Landry, M.; Lange, J.; Lantz, B.; Lasky, P. D.; Lazzarini, A.; Lazzaro, C.; Leaci, P.; Leavey, S.; Lebigot, E. O.; Lee, C. H.; Lee, H. K.; Lee, H. M.; Lee, K.; Lenon, A.; Leonardi, M.; Leong, J. R.; Leroy, N.; Letendre, N.; Levin, Y.; Levine, B. M.; Li, T. G. F.; Libson, A.; Littenberg, T. B.; Lockerbie, N. A.; Loew, K.; Logue, J.; Lombardi, A. L.; Lord, J. E.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lough, J. D.; Lück, H.; Lundgren, A. P.; Luo, J.; Lynch, R.; Ma, Y.; MacDonald, T.; Machenschalk, B.; MacInnis, M.; Macleod, D. M.; Magaña-Sandoval, F.; Magee, R. M.; Mageswaran, M.; Majorana, E.; Maksimovic, I.; Malvezzi, V.; Man, N.; Mandel, I.; Mandic, V.; Mangano, V.; Mansell, G. L.; Manske, M.; Mantovani, M.; Marchesoni, F.; Marion, F.; Márka, S.; Márka, Z.; Markosyan, A. S.; Maros, E.; Martelli, F.; Martellini, L.; Martin, I. W.; Martin, R. M.; Martynov, D. V.; Marx, J. N.; Mason, K.; Masserot, A.; Massinger, T. J.; Masso-Reid, M.; Mastrogiovanni, S.; Matichard, F.; Matone, L.; Mavalvala, N.; Mazumder, N.; Mazzolo, G.; McCarthy, R.; McClelland, D. E.; McCormick, S.; McGuire, S. C.; McIntyre, G.; McIver, J.; McManus, D. J.; McWilliams, S. T.; Meacher, D.; Meadors, G. D.; Meidam, J.; Melatos, A.; Mendell, G.; Mendoza-Gandara, D.; Mercer, R. A.; Merilh, E. L.; Merzougui, M.; Meshkov, S.; Messenger, C.; Messick, C.; Metzdorff, R.; Meyers, P. M.; Mezzani, F.; Miao, H.; Michel, C.; Middleton, H.; Mikhailov, E. E.; Milano, L.; Miller, A. L.; Miller, J.; Millhouse, M.; Minenkov, Y.; Ming, J.; Mirshekari, S.; Mishra, C.; Mitra, S.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moggi, A.; Mohan, M.; Mohapatra, S. R. P.; Montani, M.; Moore, B. C.; Moore, C. J.; Moraru, D.; Moreno, G.; Morriss, S. R.; Mossavi, K.; Mours, B.; Mow-Lowry, C. M.; Mueller, C. L.; Mueller, G.; Muir, A. W.; Mukherjee, Arunava; Mukherjee, D.; Mukherjee, S.; Mukund, K. N.; Mullavey, A.; Munch, J.; Murphy, D. J.; Murray, P. G.; Mytidis, A.; Nardecchia, I.; Naticchioni, L.; Nayak, R. K.; Necula, V.; Nedkova, K.; Nelemans, G.; Neri, M.; Neunzert, A.; Newton, G.; Nguyen, T. T.; Nielsen, A. B.; Nissanke, S.; Nitz, A.; Nocera, F.; Nolting, D.; Normandin, M. E. N.; Nuttall, L. K.; Oberling, J.; Ochsner, E.; O'Dell, J.; Oelker, E.; Ogin, G. H.; Oh, J. J.; Oh, S. H.; Ohme, F.; Oliver, M.; Oppermann, P.; Oram, Richard J.; O'Reilly, B.; O'Shaughnessy, R.; Ott, C. D.; Ottaway, D. J.; Ottens, R. S.; Overmier, H.; Owen, B. J.; Pai, A.; Pai, S. A.; Palamos, J. R.; Palashov, O.; Palomba, C.; Pal-Singh, A.; Pan, H.; Pankow, C.; Pannarale, F.; Pant, B. C.; Paoletti, F.; Paoli, A.; Papa, M. A.; Paris, H. R.; Parker, W.; Pascucci, D.; Pasqualetti, A.; Passaquieti, R.; Passuello, D.; Patricelli, B.; Patrick, Z.; Pearlstone, B. L.; Pedraza, M.; Pedurand, R.; Pekowsky, L.; Pele, A.; Penn, S.; Pereira, R.; Perreca, A.; Phelps, M.; Piccinni, O. J.; Pichot, M.; Piergiovanni, F.; Pierro, V.; Pillant, G.; Pinard, L.; Pinto, I. M.; Pitkin, M.; Poggiani, R.; Popolizio, P.; Post, A.; Powell, J.; Prasad, J.; Predoi, V.; Premachandra, S. S.; Prestegard, T.; Price, L. R.; Prijatelj, M.; Principe, M.; Privitera, S.; Prix, R.; Prodi, G. A.; Prokhorov, L.; Puncken, O.; Punturo, M.; Puppo, P.; Pürrer, M.; Qi, H.; Qin, J.; Quetschke, V.; Quintero, E. A.; Quitzow-James, R.; Raab, F. J.; Rabeling, D. S.; Radkins, H.; Raffai, P.; Raja, S.; Rakhmanov, M.; Rapagnani, P.; Raymond, V.; Razzano, M.; Re, V.; Read, J.; Reed, C. M.; Regimbau, T.; Rei, L.; Reid, S.; Reitze, D. H.; Rew, H.; Ricci, F.; Riles, K.; Robertson, N. A.; Robie, R.; Robinet, F.; Rocchi, A.; Rolland, L.; Rollins, J. G.; Roma, V. J.; Romano, J. D.; Romano, R.; Romanov, G.; Romie, J. H.; Rosińska, D.; Rowan, S.; Rüdiger, A.; Ruggi, P.; Ryan, K.; Sachdev, S.; Sadecki, T.; Sadeghian, L.; Salconi, L.; Saleem, M.; Salemi, F.; Samajdar, A.; Sammut, L.; Sanchez, E. J.; Sandberg, V.; Sandeen, B.; Sanders, J. R.; Santamaria, L.; Sassolas, B.; Sathyaprakash, B. S.; Saulson, P. R.; Sauter, O. E. S.; Savage, R. L.; Sawadsky, A.; Schale, P.; Schilling, R.; Schmidt, J.; Schmidt, P.; Schnabel, R.; Schofield, R. M. S.; Schönbeck, A.; Schreiber, E.; Schuette, D.; Schutz, B. F.; Scott, J.; Scott, S. M.; Sellers, D.; Sentenac, D.; Sequino, V.; Sergeev, A.; Serna, G.; Setyawati, Y.; Sevigny, A.; Shaddock, D. A.; Shahriar, M. S.; Shaltev, M.; Shao, Z.; Shapiro, B.; Shawhan, P.; Sheperd, A.; Shoemaker, D. H.; Shoemaker, D. M.; Siellez, K.; Siemens, X.; Sieniawska, M.; Sigg, D.; Silva, A. D.; Simakov, D.; Singer, A.; Singer, L. P.; Singh, A.; Singh, R.; Singhal, A.; Sintes, A. M.; Slagmolen, B. J. J.; Smith, J. R.; Smith, N. D.; Smith, R. J. E.; Son, E. J.; Sorazu, B.; Sorrentino, F.; Souradeep, T.; Srivastava, A. K.; Staley, A.; Steinke, M.; Steinlechner, J.; Steinlechner, S.; Steinmeyer, D.; Stephens, B. C.; Stone, R.; Strain, K. A.; Straniero, N.; Stratta, G.; Strauss, N. A.; Strigin, S.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Sun, L.; Sutton, P. J.; Swinkels, B. L.; Szczepańczyk, M. J.; Tacca, M.; Talukder, D.; Tanner, D. B.; Tápai, M.; Tarabrin, S. P.; Taracchini, A.; Taylor, R.; Theeg, T.; Thirugnanasambandam, M. P.; Thomas, E. G.; Thomas, M.; Thomas, P.; Thorne, K. A.; Thorne, K. S.; Thrane, E.; Tiwari, S.; Tiwari, V.; Tokmakov, K. V.; Tomlinson, C.; Tonelli, M.; Torres, C. V.; Torrie, C. I.; Töyrä, D.; Travasso, F.; Traylor, G.; Trifirò, D.; Tringali, M. C.; Trozzo, L.; Tse, M.; Turconi, M.; Tuyenbayev, D.; Ugolini, D.; Unnikrishnan, C. S.; Urban, A. L.; Usman, S. A.; Vahlbruch, H.; Vajente, G.; Valdes, G.; van Bakel, N.; van Beuzekom, M.; van den Brand, J. F. J.; Van Den Broeck, C.; Vander-Hyde, D. C.; van der Schaaf, L.; van Heijningen, J. V.; van Veggel, A. A.; Vardaro, M.; Vass, S.; Vasúth, M.; Vaulin, R.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Venkateswara, K.; Verkindt, D.; Vetrano, F.; Viceré, A.; Vinciguerra, S.; Vine, D. J.; Vinet, J.-Y.; Vitale, S.; Vo, T.; Vocca, H.; Vorvick, C.; Voss, D. V.; Vousden, W. D.; Vyatchanin, S. P.; Wade, A. R.; Wade, L. E.; Wade, M.; Walker, M.; Wallace, L.; Walsh, S.; Wang, G.; Wang, H.; Wang, M.; Wang, X.; Wang, Y.; Ward, R. L.; Warner, J.; Was, M.; Weaver, B.; Wei, L.-W.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Welborn, T.; Wen, L.; Weßels, P.; Westphal, T.; Wette, K.; Whelan, J. T.; Whitcomb, S. E.; White, D. J.; Whiting, B. F.; Williams, R. D.; Williamson, A. R.; Willis, J. L.; Willke, B.; Wimmer, M. H.; Winkler, W.; Wipf, C. C.; Wittel, H.; Woan, G.; Worden, J.; Wright, J. L.; Wu, G.; Yablon, J.; Yam, W.; Yamamoto, H.; Yancey, C. C.; Yap, M. J.; Yu, H.; Yvert, M.; ZadroŻny, A.; Zangrando, L.; Zanolin, M.; Zendri, J.-P.; Zevin, M.; Zhang, F.; Zhang, L.; Zhang, M.; Zhang, Y.; Zhao, C.; Zhou, M.; Zhou, Z.; Zhu, X. J.; Zucker, M. E.; Zuraw, S. E.; Zweizig, J.; LIGO Scientific Collaboration; Virgo Collaboration

2016-11-01

We present results from a search for gravitational-wave bursts coincident with two core-collapse supernovae observed optically in 2007 and 2011. We employ data from the Laser Interferometer Gravitational-wave Observatory (LIGO), the Virgo gravitational-wave observatory, and the GEO 600 gravitational-wave observatory. The targeted core-collapse supernovae were selected on the basis of (1) proximity (within approximately 15 Mpc), (2) tightness of observational constraints on the time of core collapse that defines the gravitational-wave search window, and (3) coincident operation of at least two interferometers at the time of core collapse. We find no plausible gravitational-wave candidates. We present the probability of detecting signals from both astrophysically well-motivated and more speculative gravitational-wave emission mechanisms as a function of distance from Earth, and discuss the implications for the detection of gravitational waves from core-collapse supernovae by the upgraded Advanced LIGO and Virgo detectors.

Biogenic silica in Lake Baikal sediments: results from 1990-1992 American cores

USGS Publications Warehouse

Carter, Susan J.; Colman, Steven M.

1994-01-01

The Lake Baikal Paleoclimate Project is a joint Russian-American program established to study the paleoclimate of Central Asia. During three summer field seasons, duplicate Russian and American cores were taken at a number of sites in different sedimentary environments in the lake. Eight cores returned to the U.S. were quantitatively analyzed for biogenic silica using a single-step 5-hour alkaline leach, followed by dissolved silicon analysis by inductively-coupled-plasma atomic-emission spectroscopy. Sediments of Holocene age in these cores have biogenic silica maxima that range from about 15 to 80 percent. An underlying zone in each core with low biogenic-silica concentrations (0 to 5 percent) dates from the last glacial maximum. The transition from the last glaciation to the present interglaciation, recorded by biogenic silica, began about 13,000 years ago. Biogenic silica profiles from these cores appear to be a good measure of past diatom productivity and a useful basis for paleoclimatic interpretations.

Different Timing Features in Brain Processing of Core and Moral Disgust Pictures: An Event-Related Potentials Study

PubMed Central

Zhang, Youxue; Lou, Liandi; Ding, Daoqun

2015-01-01

Disgust, an emotion motivating withdrawal from offensive stimuli, protects us from the risk of biological pathogens and sociomoral violations. Homogeneity of its two types, namely, core and moral disgust has been under intensive debate. To examine the dynamic relationship between them, we recorded event-related potentials (ERPs) for core disgust, moral disgust and neutral pictures while participants performed a modified oddball task. ERP analysis revealed that N1 and P2 amplitudes were largest for the core disgust pictures, indicating automatic processing of the core disgust-evoking pictures. N2 amplitudes were higher for pictures evoking moral disgust relative to core disgust and neutral pictures, reflecting a violation of social norms. The core disgust pictures elicited larger P3 and late positive potential (LPP) amplitudes in comparison with the moral disgust pictures which, in turn, elicited larger P3 and LPP amplitudes when compared to the neutral pictures. Taken together, these findings indicated that core and moral disgust pictures elicited different neural activities at various stages of information processing, which provided supporting evidence for the heterogeneity of disgust. PMID:26011635

Different timing features in brain processing of core and moral disgust pictures: an event-related potentials study.

PubMed

Zhang, Xiangyi; Guo, Qi; Zhang, Youxue; Lou, Liandi; Ding, Daoqun

2015-01-01

Disgust, an emotion motivating withdrawal from offensive stimuli, protects us from the risk of biological pathogens and sociomoral violations. Homogeneity of its two types, namely, core and moral disgust has been under intensive debate. To examine the dynamic relationship between them, we recorded event-related potentials (ERPs) for core disgust, moral disgust and neutral pictures while participants performed a modified oddball task. ERP analysis revealed that N1 and P2 amplitudes were largest for the core disgust pictures, indicating automatic processing of the core disgust-evoking pictures. N2 amplitudes were higher for pictures evoking moral disgust relative to core disgust and neutral pictures, reflecting a violation of social norms. The core disgust pictures elicited larger P3 and late positive potential (LPP) amplitudes in comparison with the moral disgust pictures which, in turn, elicited larger P3 and LPP amplitudes when compared to the neutral pictures. Taken together, these findings indicated that core and moral disgust pictures elicited different neural activities at various stages of information processing, which provided supporting evidence for the heterogeneity of disgust.

Melting relations in the Fe-S-Si system at high pressure and temperature: implications for the planetary core

NASA Astrophysics Data System (ADS)

Sakairi, Takanori; Ohtani, Eiji; Kamada, Seiji; Sakai, Takeshi; Sakamaki, Tatsuya; Hirao, Naohisa

2017-12-01

The phase and melting relations in the Fe-S-Si system were determined up to 60 GPa by using a double-sided laser-heated diamond anvil cell combined with X-ray diffraction. On the basis of the X-ray diffraction patterns, we confirmed that hcp/fcc Fe-Si alloys and Fe3S are stable phases under subsolidus conditions in the Fe-S-Si system. Both solidus and liquidus temperatures are significantly lower than the melting temperature of pure Fe and both increase with pressure. The slopes of the Fe-S-Si liquidus and solidus curves determined here are smaller than the adiabatic temperature gradients of the liquid cores of Mercury and Mars. Thus, crystallization of their cores started at the core-mantle boundary region.

A Novel Amyloid Designable Scaffold and Potential Inhibitor Inspired by GAIIG of Amyloid Beta and the HIV-1 V3 loop.

PubMed

Kokotidou, C; Jonnalagadda, S V R; Orr, A A; Seoane-Blanco, M; Apostolidou, C P; van Raaij, M J; Kotzabasaki, M; Chatzoudis, A; Jakubowski, J M; Mossou, E; Forsyth, V T; Mitchell, E P; Bowler, M W; Llamas-Saiz, A L; Tamamis, P; Mitraki, A

2018-05-17

The GAIIG sequence, common to the amyloid beta peptide (residues 29-33) and to the HIV gp 120 (residues 24-28 in a typical V3 loop) self-assembles into amyloid fibrils, as suggested by theory and the experiments presented here. The longer YATGAIIGNII sequence from the V3 loop also self-assembles into amyloid fibrils, of which the first three and the last two residues are outside the amyloid GAIIG core. We postulate that this sequence, with suitable selected replacements at the flexible positions, can serve as a designable scaffold for novel amyloid-based materials. Moreover, we report the single X-ray crystal structure of the beta-breaker peptide GAIPIG at 1.05 Å resolution. This structural information could serve as the basis for structure-based design of potential inhibitors of amyloid formation. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Microbial community composition is consistent across anaerobic digesters processing wheat-based fuel ethanol waste streams.

PubMed

Town, Jennifer; Annand, Holly; Pratt, Dyan; Dumonceaux, Tim; Fonstad, Terrance

2014-04-01

Biochemical methane potential (BMP) assays were conducted on byproducts from dry-grind wheat-based ethanol plants amended with feedlot manure at two input ratios. Whole stillage (WST), thin stillage (TST) and wet cake (WCK) were tested alone and with 1:1 and 2:1 ratios (VS basis) of byproduct:feedlot manure in bench-scale batch reactors. The addition of manure increased both the rate and consistency of methane production in triplicate reactors. In addition, digesters co-digesting thin stillage and cattle manure at 1:1 and 2:1 stillage:manure produced 125% and 119% expected methane based on the biomethane potential of each substrate digested individually. Bacterial community analysis using universal target amplification and pyrosequencing indicated there was a numerically dominant core of 42 bacteria that was universally present in the reactors regardless of input material. A smaller-scale analysis of the archaeal community showed that both hydrogenotrophic and acetoclastic methanogens were present in significant quantities. Crown Copyright © 2014. Published by Elsevier Ltd. All rights reserved.

A highly accurate ab initio potential energy surface for methane.

PubMed

Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

2016-09-14

A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.

The Potential of Digital Technologies to Support Literacy Instruction Relevant to the Common Core State Standards

ERIC Educational Resources Information Center

Hutchison, Amy C.; Colwell, Jamie

2014-01-01

Digital tools have the potential to transform instruction and promote literacies outlined in the Common Core State Standards. Empirical research is examined to illustrate this potential in grades 6-12 instruction.

10Be evidence for the Matuyama-Brunhes geomagnetic reversal in the EPICA Dome C ice core.

PubMed

Raisbeck, G M; Yiou, F; Cattani, O; Jouzel, J

2006-11-02

An ice core drilled at Dome C, Antarctica, is the oldest ice core so far retrieved. On the basis of ice flow modelling and a comparison between the deuterium signal in the ice with climate records from marine sediment cores, the ice at a depth of 3,190 m in the Dome C core is believed to have been deposited around 800,000 years ago, offering a rare opportunity to study climatic and environmental conditions over this time period. However, an independent determination of this age is important because the deuterium profile below a depth of 3,190 m depth does not show the expected correlation with the marine record. Here we present evidence for enhanced 10Be deposition in the ice at 3,160-3,170 m, which we interpret as a result of the low dipole field strength during the Matuyama-Brunhes geomagnetic reversal, which occurred about 780,000 years ago. If correct, this provides a crucial tie point between ice cores, marine cores and a radiometric timescale.

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2

NASA Astrophysics Data System (ADS)

Huang, Xinchuan; Valeev, Edward F.; Lee, Timothy J.

2010-12-01

One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H2O, N2H+, NO2+, and C2H2 molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N2H+ where it is concluded that basis set extrapolation is still preferred. The differences for H2O and NO2+ are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C2H2, however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)R12, incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N2H+ and NO2+ were computed, including basis set extrapolation, core-correlation, scalar relativity, and higher-order correlation and then used to compute highly accurate spectroscopic data for all isotopologues. Agreement with high-resolution experiment for 14N2H+ and 14N2D+ was excellent, but for 14N16O2+ agreement for the two stretching fundamentals is outside the expected residual uncertainty in the theoretical values, and it is concluded that there is an error in the experimental quantities. It is hoped that the highly accurate spectroscopic data presented for the minor isotopologues of N2H+ and NO2+ will be useful in the interpretation of future laboratory or astronomical observations.

An optimized full-configuration-interaction nuclear orbital approach to a ``hard-core'' interaction problem: Application to (3He)N-Cl2(B) clusters (N<=4)

NASA Astrophysics Data System (ADS)

de Lara-Castells, M. P.; Villarreal, P.; Delgado-Barrio, G.; Mitrushchenkov, A. O.

2009-11-01

An efficient full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to calculate ground and excited "solvent" energies and wave functions in small doped ΔEest clusters (N ≤4) [M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal, and A. O. Mitrushchenkov, J. Chem. Phys. 125, 221101 (2006)]. Additional methodological and computational details of the implementation, which uses an iterative Jacobi-Davidson diagonalization algorithm to properly address the inherent "hard-core" He-He interaction problem, are described here. The convergence of total energies, average pair He-He interaction energies, and relevant one- and two-body properties upon increasing the angular part of the one-particle basis set (expanded in spherical harmonics) has been analyzed, considering Cl2 as the dopant and a semiempirical model (T-shaped) He-Cl2(B) potential. Converged results are used to analyze global energetic and structural aspects as well as the configuration makeup of the wave functions, associated with the ground and low-lying "solvent" excited states. Our study reveals that besides the fermionic nature of H3e atoms, key roles in determining total binding energies and wave-function structures are played by the strong repulsive core of the He-He potential as well as its very weak attractive region, the most stable arrangement somehow departing from the one of N He atoms equally spaced on equatorial "ring" around the dopant. The present results for N =4 fermions indicates the structural "pairing" of two H3e atoms at opposite sides on a broad "belt" around the dopant, executing a sort of asymmetric umbrella motion. This pairing is a compromise between maximizing the H3e-H3e and the He-dopant attractions, and suppressing at the same time the "hard-core" repulsion. Although the He-He attractive interaction is rather weak, its contribution to the total energy is found to scale as a power of three and it thus increasingly affects the pair density distributions as the cluster grows in size.

Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.

PubMed

Verma, Prakash; Bartlett, Rodney J

2016-07-21

Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

Sampling for Soil Carbon Stock Assessment in Rocky Agricultural Soils

NASA Technical Reports Server (NTRS)

Beem-Miller, Jeffrey P.; Kong, Angela Y. Y.; Ogle, Stephen; Wolfe, David

2016-01-01

Coring methods commonly employed in soil organic C (SOC) stock assessment may not accurately capture soil rock fragment (RF) content or soil bulk density (rho (sub b)) in rocky agricultural soils, potentially biasing SOC stock estimates. Quantitative pits are considered less biased than coring methods but are invasive and often cost-prohibitive. We compared fixed-depth and mass-based estimates of SOC stocks (0.3-meters depth) for hammer, hydraulic push, and rotary coring methods relative to quantitative pits at four agricultural sites ranging in RF content from less than 0.01 to 0.24 cubic meters per cubic meter. Sampling costs were also compared. Coring methods significantly underestimated RF content at all rocky sites, but significant differences (p is less than 0.05) in SOC stocks between pits and corers were only found with the hammer method using the fixed-depth approach at the less than 0.01 cubic meters per cubic meter RF site (pit, 5.80 kilograms C per square meter; hammer, 4.74 kilograms C per square meter) and at the 0.14 cubic meters per cubic meter RF site (pit, 8.81 kilograms C per square meter; hammer, 6.71 kilograms C per square meter). The hammer corer also underestimated rho (sub b) at all sites as did the hydraulic push corer at the 0.21 cubic meters per cubic meter RF site. No significant differences in mass-based SOC stock estimates were observed between pits and corers. Our results indicate that (i) calculating SOC stocks on a mass basis can overcome biases in RF and rho (sub b) estimates introduced by sampling equipment and (ii) a quantitative pit is the optimal sampling method for establishing reference soil masses, followed by rotary and then hydraulic push corers.

Agriculture, health, and wealth convergence: bridging traditional food systems and modern agribusiness solutions.

PubMed

Dubé, Laurette; Webb, Patrick; Arora, Narendra K; Pingali, Prabhu

2014-12-01

The causes of many vexing challenges facing 21st-century society are at the nexus of systems involved in agriculture, health and wealth production, consumption, and distribution. Using food as a test bed, and on the basis of emerging roadmaps that set achievable objectives over a 1- to 3-year horizon, we introduce this special feature with convergence thinking and practice at its core. Specifically, we discuss academic papers structured around four themes: (1) evidence for a need for convergence and underlying mechanisms at the individual and societal levels; (2) strategy for mainstreaming convergence as a driver of business engagement and innovation; (3) convergence in policy and governance; (4) convergence in metrics and methods. Academic papers under each theme are accompanied by a roadmap paper reporting on the current status of concrete transformative convergence-building projects associated with that theme. We believe that the insights provided by these papers have the potential to enable all actors throughout society to singly and collectively work to build supply and demand for nutritious food, in both traditional and modern food systems, while placing the burdens of malnutrition and ill health on their core strategic agendas. © 2014 New York Academy of Sciences.

Brain State Differentiation and Behavioral Inflexibility in Autism†

PubMed Central

Uddin, Lucina Q.; Supekar, Kaustubh; Lynch, Charles J.; Cheng, Katherine M.; Odriozola, Paola; Barth, Maria E.; Phillips, Jennifer; Feinstein, Carl; Abrams, Daniel A.; Menon, Vinod

2015-01-01

Autism spectrum disorders (ASDs) are characterized by social impairments alongside cognitive and behavioral inflexibility. While social deficits in ASDs have extensively been characterized, the neurobiological basis of inflexibility and its relation to core clinical symptoms of the disorder are unknown. We acquired functional neuroimaging data from 2 cohorts, each consisting of 17 children with ASDs and 17 age- and IQ-matched typically developing (TD) children, during stimulus-evoked brain states involving performance of social attention and numerical problem solving tasks, as well as during intrinsic, resting brain states. Effective connectivity between key nodes of the salience network, default mode network, and central executive network was used to obtain indices of functional organization across evoked and intrinsic brain states. In both cohorts examined, a machine learning algorithm was able to discriminate intrinsic (resting) and evoked (task) functional brain network configurations more accurately in TD children than in children with ASD. Brain state discriminability was related to severity of restricted and repetitive behaviors, indicating that weak modulation of brain states may contribute to behavioral inflexibility in ASD. These findings provide novel evidence for a potential link between neurophysiological inflexibility and core symptoms of this complex neurodevelopmental disorder. PMID:25073720

A summary of the results from the DOE advanced gas reactor (AGR) fuel development and qualification program

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petti, David Andrew

2017-04-01

Modular high temperature gas-cooled reactor (HTGR) designs were developed to provide natural safety, which prevents core damage under all licensing basis events. The principle that guides their design concepts is to passively maintain core temperatures below fission product release thresholds under all accident scenarios. The required level of fuel performance and fission product retention reduces the radioactive source term by many orders of magnitude relative to source terms for other reactor types and allows a graded approach to emergency planning and the potential elimination of the need for evacuation and sheltering beyond a small exclusion area. Achieving this level, however,more » is predicated on exceptionally high coated-particle fuel fabrication quality and excellent performance under normal operation and accident conditions. The design goal of modular HTGRs is to meet the Environmental Protection Agency (EPA) Protective Action Guides (PAGs) for offsite dose at the Exclusion Area Boundary (EAB). To achieve this, the reactor design concepts require a level of fuel integrity that is far better than that achieved for all prior U.S.-manufactured tristructural isotropic (TRISO) coated particle fuel.« less

Efficient High-Fidelity, Geometrically Exact, Multiphysics Structural Models

DTIC Science & Technology

2011-10-14

fuctionally graded core. International Journal for Numerical Methods in Engineering, 68:940– 966, 2006. 7F. Shang, Z. Wang, and Z. Li. Analysis of...normal deformable plate theory and MLPG method with radial basis fuctions . Composite Structures, 80:539– 552, 2007. 17W. Zhen and W. Chen. A higher-order...functionally graded plates by using higher-order shear and normal deformable plate theory and MLPG method with radial basis fuctions . Composite Structures, 80

From a Reductionist to a Holistic Approach in Preventive Nutrition to Define New and More Ethical Paradigms

PubMed Central

Fardet, Anthony; Rock, Edmond

2015-01-01

This concept paper intends to define four new paradigms for improving nutrition research. First, the consequences of applying a reductionist versus a holistic approach to nutrition science will be discussed. The need for a more focused preventive nutrition approach, as opposed to a curative one, will then be presented on the basis of the ‘healthy core metabolism’ concept. This will lead us to propose a new classification of food products based on processing for future epidemiological studies. As a result of applying the holistic approach, health food potential will be redefined based on both food structure and nutrient density. These new paradigms should help define a more ethical preventive nutrition for humans to improve public recommendations while preserving the environment. PMID:27417812

The contribution of occupation to health inequality

PubMed Central

Ravesteijn, Bastian; van Kippersluis, Hans; van Doorslaer, Eddy

2014-01-01

Health is distributed unequally by occupation. Workers on a lower rung of the occupational ladder report worse health, have a higher probability of disability and die earlier than workers higher up the occupational hierarchy. Using a theoretical framework that unveils some of the potential mechanisms underlying these disparities, three core insights emerge: (i) there is selection into occupation on the basis of initial wealth, education, and health, (ii) there will be behavioural responses to adverse working conditions, which can have compensating or reinforcing effects on health, and (iii) workplace conditions increase health inequalities if workers with initially low socioeconomic status choose harmful occupations and don’t offset detrimental health effects. We provide empirical illustrations of these insights using data for the Netherlands and assess the evidence available in the economics literature. PMID:24899789

From a Reductionist to a Holistic Approach in Preventive Nutrition to Define New and More Ethical Paradigms.

PubMed

Fardet, Anthony; Rock, Edmond

2015-10-28

This concept paper intends to define four new paradigms for improving nutrition research. First, the consequences of applying a reductionist versus a holistic approach to nutrition science will be discussed. The need for a more focused preventive nutrition approach, as opposed to a curative one, will then be presented on the basis of the 'healthy core metabolism' concept. This will lead us to propose a new classification of food products based on processing for future epidemiological studies. As a result of applying the holistic approach, health food potential will be redefined based on both food structure and nutrient density. These new paradigms should help define a more ethical preventive nutrition for humans to improve public recommendations while preserving the environment.

Sound Generation by Aircraft Wake Vortices

NASA Technical Reports Server (NTRS)

Hardin, Jay C.; Wang, Frank Y.

2003-01-01

This report provides an extensive analysis of potential wake vortex noise sources that might be utilized to aid in their tracking. Several possible mechanisms of aircraft vortex sound generation are examined on the basis of discrete vortex dynamic models and characteristic acoustic signatures calculated by application of vortex sound theory. It is shown that the most robust mechanisms result in very low frequency infrasound. An instability of the vortex core structure is discussed and shown to be a possible mechanism for generating higher frequency sound bordering the audible frequency range. However, the frequencies produced are still low and cannot explain the reasonably high-pitched sound that has occasionally been observed experimentally. Since the robust mechanisms appear to generate only very low frequency sound, infrasonic tracking of the vortices may be warranted.

An Early Model for Value and Sustainability in Health Information Exchanges: Qualitative Study

PubMed Central

2018-01-01

Background The primary value relative to health information exchange has been seen in terms of cost savings relative to laboratory and radiology testing, emergency department expenditures, and admissions. However, models are needed to statistically quantify value and sustainability and better understand the dependent and mediating factors that contribute to value and sustainability. Objective The purpose of this study was to provide a basis for early model development for health information exchange value and sustainability. Methods A qualitative study was conducted with 21 interviews of eHealth Exchange participants across 10 organizations. Using a grounded theory approach and 3.0 as a relative frequency threshold, 5 main categories and 16 subcategories emerged. Results This study identifies 3 core current perceived value factors and 5 potential perceived value factors—how interviewees predict health information exchanges may evolve as there are more participants. These value factors were used as the foundation for early model development for sustainability of health information exchange. Conclusions Using the value factors from the interviews, the study provides the basis for early model development for health information exchange value and sustainability. This basis includes factors from the research: fostering consumer engagement; establishing a provider directory; quantifying use, cost, and clinical outcomes; ensuring data integrity through patient matching; and increasing awareness, usefulness, interoperability, and sustainability of eHealth Exchange. PMID:29712623

An Early Model for Value and Sustainability in Health Information Exchanges: Qualitative Study.

PubMed

Feldman, Sue S

2018-04-30

The primary value relative to health information exchange has been seen in terms of cost savings relative to laboratory and radiology testing, emergency department expenditures, and admissions. However, models are needed to statistically quantify value and sustainability and better understand the dependent and mediating factors that contribute to value and sustainability. The purpose of this study was to provide a basis for early model development for health information exchange value and sustainability. A qualitative study was conducted with 21 interviews of eHealth Exchange participants across 10 organizations. Using a grounded theory approach and 3.0 as a relative frequency threshold, 5 main categories and 16 subcategories emerged. This study identifies 3 core current perceived value factors and 5 potential perceived value factors-how interviewees predict health information exchanges may evolve as there are more participants. These value factors were used as the foundation for early model development for sustainability of health information exchange. Using the value factors from the interviews, the study provides the basis for early model development for health information exchange value and sustainability. This basis includes factors from the research: fostering consumer engagement; establishing a provider directory; quantifying use, cost, and clinical outcomes; ensuring data integrity through patient matching; and increasing awareness, usefulness, interoperability, and sustainability of eHealth Exchange. ©Sue S Feldman. Originally published in JMIR Medical Informatics (http://medinform.jmir.org), 30.04.2018.

45 CFR 1351.1 - Significant terms.

Code of Federal Regulations, 2011 CFR

2011-10-01

... homeless youth project is or will be located. (c) Coordinated networks of agencies means an association of...-term (maximum of 15 days) room and board and core crisis intervention services, on a 24-hour basis, by...

45 CFR 1351.1 - Significant terms.

Code of Federal Regulations, 2012 CFR

2012-10-01

... homeless youth project is or will be located. (c) Coordinated networks of agencies means an association of...-term (maximum of 15 days) room and board and core crisis intervention services, on a 24-hour basis, by...

45 CFR 1351.1 - Significant terms.

Code of Federal Regulations, 2014 CFR

2014-10-01

... homeless youth project is or will be located. (c) Coordinated networks of agencies means an association of...-term (maximum of 15 days) room and board and core crisis intervention services, on a 24-hour basis, by...

45 CFR 1351.1 - Significant terms.

Code of Federal Regulations, 2013 CFR

2013-10-01

... homeless youth project is or will be located. (c) Coordinated networks of agencies means an association of...-term (maximum of 15 days) room and board and core crisis intervention services, on a 24-hour basis, by...

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr

NASA Astrophysics Data System (ADS)

Feng, Rulin; Peterson, Kirk A.

2017-08-01

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP0 for PuO2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO2 is predicted to be the 0 g +5Σ state.

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.

PubMed

Feng, Rulin; Peterson, Kirk A

2017-08-28

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO 2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP 0 for PuO 2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO 2 is predicted to be the Σ0g+5 state.

The power of simplification: Operator interface with the AP1000{sup R} during design-basis and beyond design-basis events

DOE Office of Scientific and Technical Information (OSTI.GOV)

Williams, M. G.; Mouser, M. R.; Simon, J. B.

2012-07-01

The AP1000{sup R} plant is an 1100-MWe pressurized water reactor with passive safety features and extensive plant simplifications that enhance construction, operation, maintenance, safety and cost. The passive safety features are designed to function without safety-grade support systems such as component cooling water, service water, compressed air or HVAC. The AP1000 passive safety features achieve and maintain safe shutdown in case of a design-basis accident for 72 hours without need for operator action, meeting the expectations provided in the European Utility Requirements and the Utility Requirement Document for passive plants. Limited operator actions may be required to maintain safe conditionsmore » in the spent fuel pool (SFP) via passive means. This safety approach therefore minimizes the reliance on operator action for accident mitigation, and this paper examines the operator interaction with the Human-System Interface (HSI) as the severity of an accident increases from an anticipated transient to a design basis accident and finally, to a beyond-design-basis event. The AP1000 Control Room design provides an extremely effective environment for addressing the first 72 hours of design-basis events and transients, providing ease of information dissemination and minimal reliance upon operator actions. Symptom-based procedures including Emergency Operating Procedures (EOPs), Abnormal Operating Procedures (AOPs) and Alarm Response Procedures (ARPs) are used to mitigate design basis transients and accidents. Use of the Computerized Procedure System (CPS) aids the operators during mitigation of the event. The CPS provides cues and direction to the operators as the event progresses. If the event becomes progressively worse or lasts longer than 72 hours, and depending upon the nature of failures that may have occurred, minimal operator actions may be required outside of the control room in areas that have been designed to be accessible using components that have been designed to be reliable in these conditions. The primary goal of any such actions is to maintain or refill the passive inventory available to cool the core, containment and spent fuel pool in the safety-related and seismically qualified Passive Containment Cooling Water Storage Tank (PCCWST). The seismically-qualified, ground-mounted Passive Containment Cooling Ancillary Water Storage Tank (PCCAWST) is also available for this function as appropriate. The primary effect of these actions would be to increase the coping time for the AP1000 during design basis events, as well as events such as those described above, from 72 hours without operator intervention to 7 days with minimal operator actions. These Operator actions necessary to protect the health and safety of the public are addressed in the Post-72 Hour procedures, as well as some EOPs, AOPs, ARPs and the Severe Accident Management Guidelines (SAMGs). Should the event continue to become more severe and plant conditions degrade further with indications of inadequate core cooling, the SAMGs provide guidance for strategies to address these hypothetical severe accident conditions. The AP1000 SAMG diagnoses and actions are prioritized to first utilize the AP1000 features that are expected to retain a damaged core inside the reactor vessel. Only one strategy is undertaken at any time. This strategy will be followed and its effectiveness evaluated before other strategies are undertaken. This is a key feature of both the symptom-oriented AP1000 EOPs and the AP1000 SAMGs which maximizes the probability of retaining a damaged core inside the reactor vessel and containment while minimizing the chances for confusion and human errors during implementation. The AP1000 SAMGs are simple and straight-forward and have been developed with considerable input from human factors and plant operations experts. Most importantly, and different from severe accident management strategies for other plants, the AP1000 SAMGs do not require diagnosis of the location of the core (i.e., whether reactor vessel failure has occurred). This is a fundamental consequence of the AP1000 In-Vessel Retention approach, which allows severe accident management to be based on fundamental principles (e.g. provide coolant as close as possible to the core) that do not change during a specific event. This eliminates the need for one of the more difficult diagnostic requirements, since reactor vessel failure does not directly relate to any measurable plant parameter, and differs from other designs in that an engineered failure of the pressure vessel' (e.g. core catcher) is never required. (authors)« less

[The true story and advantages of the famous Hepatitis B virus core particles: Outlook 2016].

PubMed

Pumpens, P; Grens, E

2016-01-01

This review article is a continuation of the paper "Hepatitis B core particles as a universal display model: a structure-function basis for development" written by Pumpens P. and Grens E., ordered by Professor Lev Kisselev and published in FEBS Letters, 1999, 442, 1-6. The past 17 years have strengthened the paper's finding that the human hepatitis B virus core protein, along with other Hepadnaviridae family member core proteins, is a mysterious, multifunctional protein. The core gene of the Hepadnaviridae genome encodes five partially collinear proteins. The most important of these is the HBV core protein p21, or HBc. It can self-assemble by forming viral HBc particles, but also plays a crucial role in the regulation of viral replication. Since 1986, the HBc protein has been one of the first and the most successful tools of the virus-like particle (VLP) technology. Later, the woodchuck hepatitis virus core protein (WHc) was also used as a VLP carrier. The Hepadnaviridae core proteins remain favourite VLP candidates for the knowledge-based design of future vaccines, gene therapy vectors, specifically targeted nanocontainers, and other modern nanotechnological tools for prospective medical use.

Towards constraining the stratosphere-troposphere exchange of radiocarbon: strategies of stratospheric 14CO2 measurements using AirCore

NASA Astrophysics Data System (ADS)

Chen, Huilin; Paul, Dipayan; Meijer, Harro; Miller, John; Kivi, Rigel; Krol, Maarten

2016-04-01

Radiocarbon (14C) plays an important role in the carbon cycle studies to understand both natural and anthropogenic carbon fluxes, but also in atmospheric chemistry to constrain hydroxyl radical (OH) concentrations in the atmosphere. Apart from the enormous 14C emissions from nuclear bomb testing in the 1950s and 1960s, radiocarbon is primarily produced in the stratosphere due to the cosmogenic production. To this end, better understanding the stratospheric radiocarbon source is very useful to advance the use of radiocarbon for these applications. However, stratospheric 14C observations have been very limited so that there are large uncertainties on the magnitude and the location of the 14C production as well as the transport of radiocarbon from the stratosphere to the troposphere. Recently we have successfully made stratospheric 14C measurements using AirCore samples from Sodankylä, Northern Finland. AirCore is an innovative atmospheric sampling system, which passively collects atmospheric air samples into a long piece of coiled stainless steel tubing during the descent of a balloon flight. Due to the relatively low cost of the consumables, there is a potential to make such AirCore profiling in other parts of the world on a regular basis. In this study, we simulate the 14C in the atmosphere and assess the stratosphere-troposphere exchange of radiocarbon using the TM5 model. The Sodankylä radiocarbon measurements will be used to verify the performance of the model at high latitude. Besides this, we will also evaluate the influence of different cosmogenic 14C production scenarios and the uncertainties in the OH field on the seasonal cycles of radiocarbon and on the stratosphere-troposphere exchange, and based on the results design a strategy to set up a 14C measurement program using AirCore.

Design of composite flywheel rotors with soft cores

NASA Astrophysics Data System (ADS)

Kim, Taehan

A flywheel is an inertial energy storage system in which the energy or momentum is stored in a rotating mass. Over the last twenty years, high-performance flywheels have been developed with significant improvements, showing potential as energy storage systems in a wide range of applications. Despite the great advances in fundamental knowledge and technology, the current successful rotors depend mainly on the recent developments of high-stiffness and high-strength carbon composites. These composites are expensive and the cost of flywheels made of them is high. The ultimate goal of the study presented here is the development of a cost-effective composite rotor made of a hybrid material. In this study, two-dimensional and three-dimensional analysis tools were developed and utilized in the design of the composite rim, and extensive spin tests were performed to validate the designed rotors and give a sound basis for large-scale rotor design. Hybrid rims made of several different composite materials can effectively reduce the radial stress in the composite rim, which is critical in the design of composite rims. Since the hybrid composite rims we studied employ low-cost glass fiber for the inside of the rim, and the result is large radial growth of the hybrid rim, conventional metallic hubs cannot be used in this design. A soft core developed in this study was successfully able to accommodate the large radial growth of the rim. High bonding strength at the shaft-to-core interface was achieved by the soft core being molded directly onto the steel shaft, and a tapered geometry was used to avoid stress concentrations at the shaft-to-core interface. Extensive spin tests were utilized for reverse engineering of the design of composite rotors, and there was good correlation between tests and analysis. A large-scale composite rotor for ground transportation is presented with the performance levels predicted for it.

Magnetic susceptibility as an indicator to paleo-environmental pollution in an urban lagoon near Istanbul city

NASA Astrophysics Data System (ADS)

Alpar, Bedri; Unlu, Selma; Altinok, Yildiz; Ongen, Sinan

2014-05-01

For assessing anthropogenic pollution, magnetic susceptibility profiles and accompanying data were measured along three short cores recovered at the southern part of an urban lagoon; Kucukcekmece, Istanbul, Turkey. This marine inlet, connected to the Sea of Marmara by a very narrow channel, was used as a drinking water reservoir 40-50 years ago before it was contaminated by municipal, agricultural and industrial activities, mainly carried by three streams feeding the lagoon. The magnetic signals decrease gradually from the lake bottom towards the core base showing some characteristic anomalies. These signatures were tested as an environmental magnetic parameter against the lithological diversity (silici-clastic, total organic matter and carbonate), metal enrichments with larger variations (Pb, Mn, Zn, Ni, Co, Cr, U and Al) and probable hydrocarbon contamination. Mineral assemblage was determined by a computer driven X-ray diffractometer. The heavy metal concentrations and total petroleum hydrocarbons (TPH) were measured by ICP-MS and UVF spectrometry, respectively. Magnetic susceptibility shows slightly higher values in interlayers containing higher silici-clastic material and organic content which may suggest first-order changes in the relative supplies of terrigenous and biogenic materials. On the basis of cluster analyses, enhanced magnetic signals could be correlated with the elevated concentrations of Co, Zn, U, Pb and TPH along the cores. The Pb concentrations at the upper parts of the cores were higher than the "Severe Effect Level" and could pose a potential risk for living organisms. Greater amounts of organic carbon tend to accumulate in muddy sediments. In fact, there are a few studies reporting some relationship between enhanced magnetic signals and organic contamination mainly due to petroleum aromatic hydrocarbons. In conclusion, the magnetic susceptibility changes in sedimentary depositional environments could be used as a rapid and cost-effective tool in identification of silici-clastic content, enrichment of some metals (iron cycling and bacterial activity) and increased TPH concentrations in hydrocarbon contaminated sediments along the cores.

The core role of the nurse practitioner: practice, professionalism and clinical leadership.

PubMed

Carryer, Jenny; Gardner, Glenn; Dunn, Sandra; Gardner, Anne

2007-10-01

To draw on empirical evidence to illustrate the core role of nurse practitioners in Australia and New Zealand. Enacted legislation provides for mutual recognition of qualifications, including nursing, between New Zealand and Australia. As the nurse practitioner role is relatively new in both countries, there is no consistency in role expectation and hence mutual recognition has not yet been applied to nurse practitioners. A study jointly commissioned by both countries' Regulatory Boards developed information on the core role of the nurse practitioner, to develop shared competency and educational standards. Reporting on this study's process and outcomes provides insights that are relevant both locally and internationally. This interpretive study used multiple data sources, including published and grey literature, policy documents, nurse practitioner program curricula and interviews with 15 nurse practitioners from the two countries. Data were analysed according to the appropriate standard for each data type and included both deductive and inductive methods. The data were aggregated thematically according to patterns within and across the interview and material data. The core role of the nurse practitioner was identified as having three components: dynamic practice, professional efficacy and clinical leadership. Nurse practitioner practice is dynamic and involves the application of high level clinical knowledge and skills in a wide range of contexts. The nurse practitioner demonstrates professional efficacy, enhanced by an extended range of autonomy that includes legislated privileges. The nurse practitioner is a clinical leader with a readiness and an obligation to advocate for their client base and their profession at the systems level of health care. A clearly articulated and research informed description of the core role of the nurse practitioner provides the basis for development of educational and practice competency standards. These research findings provide new perspectives to inform the international debate about this extended level of nursing practice. The findings from this research have the potential to achieve a standardised approach and internationally consistent nomenclature for the nurse practitioner role.

The Same Microbiota and a Potentially Discriminant Metabolome in the Saliva of Omnivore, Ovo-Lacto-Vegetarian and Vegan Individuals

PubMed Central

De Filippis, Francesca; Vannini, Lucia; La Storia, Antonietta; Laghi, Luca; Piombino, Paola; Stellato, Giuseppina; Serrazanetti, Diana I.; Gozzi, Giorgia; Turroni, Silvia; Ferrocino, Ilario; Lazzi, Camilla; Di Cagno, Raffaella; Gobbetti, Marco; Ercolini, Danilo

2014-01-01

The salivary microbiota has been linked to both oral and non-oral diseases. Scant knowledge is available on the effect of environmental factors such as long-term dietary choices on the salivary microbiota and metabolome. This study analyzed the microbial diversity and metabolomic profiles of the saliva of 161 healthy individuals who followed an omnivore or ovo-lacto-vegetarian or vegan diet. A large core microbiota was identified, including 12 bacterial genera, found in >98% of the individuals. The subjects could be stratified into three “salivary types” that differed on the basis of the relative abundance of the core genera Prevotella, Streptococcus/Gemella and Fusobacterium/Neisseria. Statistical analysis indicated no effect of dietary habit on the salivary microbiota. Phylogenetic beta-diversity analysis consistently showed no differences between omnivore, ovo-lacto-vegetarian and vegan individuals. Metabolomic profiling of saliva using 1H-NMR and GC-MS/SPME identified diet-related biomarkers that enabled a significant discrimination between the 3 groups of individuals on the basis of their diet. Formate, urea, uridine and 5-methyl-3-hexanone could discriminate samples from omnivores, whereas 1-propanol, hexanoic acid and proline were characteristic of non-omnivore diets. Although the salivary metabolome can be discriminating for diet, the microbiota has a remarkable inter-individual stability and did not vary with dietary habits. Microbial homeostasis might be perturbed with sub-standard oral hygiene or other environmental factors, but there is no current indication that a choice of an omnivore, ovo-lacto-vegetarian or vegan diet can lead to a specific composition of the oral microbiota with consequences on the oral homeostasis. PMID:25372853

The same microbiota and a potentially discriminant metabolome in the saliva of omnivore, ovo-lacto-vegetarian and Vegan individuals.

PubMed

De Filippis, Francesca; Vannini, Lucia; La Storia, Antonietta; Laghi, Luca; Piombino, Paola; Stellato, Giuseppina; Serrazanetti, Diana I; Gozzi, Giorgia; Turroni, Silvia; Ferrocino, Ilario; Lazzi, Camilla; Di Cagno, Raffaella; Gobbetti, Marco; Ercolini, Danilo

2014-01-01

The salivary microbiota has been linked to both oral and non-oral diseases. Scant knowledge is available on the effect of environmental factors such as long-term dietary choices on the salivary microbiota and metabolome. This study analyzed the microbial diversity and metabolomic profiles of the saliva of 161 healthy individuals who followed an omnivore or ovo-lacto-vegetarian or vegan diet. A large core microbiota was identified, including 12 bacterial genera, found in >98% of the individuals. The subjects could be stratified into three "salivary types" that differed on the basis of the relative abundance of the core genera Prevotella, Streptococcus/Gemella and Fusobacterium/Neisseria. Statistical analysis indicated no effect of dietary habit on the salivary microbiota. Phylogenetic beta-diversity analysis consistently showed no differences between omnivore, ovo-lacto-vegetarian and vegan individuals. Metabolomic profiling of saliva using (1)H-NMR and GC-MS/SPME identified diet-related biomarkers that enabled a significant discrimination between the 3 groups of individuals on the basis of their diet. Formate, urea, uridine and 5-methyl-3-hexanone could discriminate samples from omnivores, whereas 1-propanol, hexanoic acid and proline were characteristic of non-omnivore diets. Although the salivary metabolome can be discriminating for diet, the microbiota has a remarkable inter-individual stability and did not vary with dietary habits. Microbial homeostasis might be perturbed with sub-standard oral hygiene or other environmental factors, but there is no current indication that a choice of an omnivore, ovo-lacto-vegetarian or vegan diet can lead to a specific composition of the oral microbiota with consequences on the oral homeostasis.

CONFERENCE REPORT: Summary of the 16th IAEA Technical Meeting on 'Research using Small Fusion Devices'

NASA Astrophysics Data System (ADS)

Gribkov, V.; Van Oost, G.; Malaquias, A.; Herrera, J.

2006-10-01

Common research topics that are being studied in small, medium and large devices such as H-mode like or improved confinement, turbulence and transport are reported. These included modelling and diagnostic developments for edge and core, to characterize plasma density, temperature, electric potential, plasma flows, turbulence scale, etc. Innovative diagnostic methods were designed and implemented which could be used to develop experiments in small devices (in some cases not possible in large devices due to higher power deposition) to allow a better understanding of plasma edge and core properties. Reports are given addressing research in linear devices that can be used to study particular plasma physics topics relevant for other magnetic confinement devices such as the radial transport and the modelling of self-organized plasma jets involved in spheromak-like plasma formation. Some aspects of the work presented are of interest to the astrophysics community since they are believed to shed light on the basis of the physics of stellar jets. On the dense magnetized plasmas (DMP) topic, the present status of research, operation of new devices, plasma dynamics modelling and diagnostic developments is reported. The main devices presented belong to the class of Z-pinches, mostly plasma foci, and several papers were presented under this topic. The physics of DMP is important both for the main-stream fusion investigations as well as for providing the basis for elaboration of new concepts. New high-current technology introduced in the DMP devices design and construction make these devices nowadays more reliably fitted to various applications and give the possibility to widen the energy range used by them in both directions—to the multi-MJ level facilities and down to miniature plasma focus devices with energy of just a few J.

[Community-based health promotion--a challenge for the evaluation].

PubMed

Loss, J; Eichhorn, C; Gehlert, J; Donhauser, J; Wise, M; Nagel, E

2007-02-01

Community-based health promotion (CBHP) aims at mobilising citizens for health-related issues in their environment, and at implementing health-promoting projects on the community level. Whereas recent political decisions support this approach, scientific studies dealing with theories and consequences of CBHP are scarce in Germany. Evaluation of CBHP could help identify (in)effective factors and elements of community programmes and thus improve future planning. In Germany, however, there is a deficit in systematic concepts and recommendations for the evaluation of CBHP. This work outlines basic ideas and core principles of CBHP and deduces implications for the assessment of health-promoting community projects. Based on different international models and studies and on discussions with health promotion professionals, we developed a framework for the evaluation of CBHP. The proposed framework includes a guideline for CBHP programme planning. Its strategic and operational criteria can serve as a basis for a strategy evaluation. In terms of process evaluation, indicators for the dimensions (1) programme implementation and service delivery, (2) capacity building, and (3) reach of and acceptability in the target group were developed. In addition, we present different areas of OUTCOME EVALUATION; it is advisable to distinguish between measurement on the individual and on the community level. The framework further proposes strategies for the evaluation of the core principles empowerment and participation. The presented framework can serve as a basis for the development of flexible and individual instruments for the evaluation of CBHP, which should not ignore the perspective of the citizens, or complex aspects like changes on the community level. Some aspects, e.g., the potential evaluation of further targets of CBHP (improvement of quality of life, reduction of social and health inequalities), the responsibility of evaluation or the effects of financial constraints, are important questions to be addressed in the future.

43 CFR 3593.1 - Core or test hole cores, samples, cuttings.

Code of Federal Regulations, 2014 CFR

2014-10-01

.... (d) When drilling on lands with potential for encountering high pressure oil, gas or geothermal... 43 Public Lands: Interior 2 2014-10-01 2014-10-01 false Core or test hole cores, samples, cuttings...) EXPLORATION AND MINING OPERATIONS Bore Holes and Samples § 3593.1 Core or test hole cores, samples, cuttings...

43 CFR 3593.1 - Core or test hole cores, samples, cuttings.

Code of Federal Regulations, 2012 CFR

2012-10-01

.... (d) When drilling on lands with potential for encountering high pressure oil, gas or geothermal... 43 Public Lands: Interior 2 2012-10-01 2012-10-01 false Core or test hole cores, samples, cuttings...) EXPLORATION AND MINING OPERATIONS Bore Holes and Samples § 3593.1 Core or test hole cores, samples, cuttings...

43 CFR 3593.1 - Core or test hole cores, samples, cuttings.

Code of Federal Regulations, 2013 CFR

2013-10-01

.... (d) When drilling on lands with potential for encountering high pressure oil, gas or geothermal... 43 Public Lands: Interior 2 2013-10-01 2013-10-01 false Core or test hole cores, samples, cuttings...) EXPLORATION AND MINING OPERATIONS Bore Holes and Samples § 3593.1 Core or test hole cores, samples, cuttings...

43 CFR 3593.1 - Core or test hole cores, samples, cuttings.

Code of Federal Regulations, 2011 CFR

2011-10-01

.... (d) When drilling on lands with potential for encountering high pressure oil, gas or geothermal... 43 Public Lands: Interior 2 2011-10-01 2011-10-01 false Core or test hole cores, samples, cuttings...) EXPLORATION AND MINING OPERATIONS Bore Holes and Samples § 3593.1 Core or test hole cores, samples, cuttings...

FYVE-dependent endosomal targeting of an arrestin-related protein in amoeba.

PubMed

Guetta, Dorian; Langou, Karine; Grunwald, Didier; Klein, Gérard; Aubry, Laurence

2010-12-13

Visual and β-arrestins are scaffolding proteins involved in the regulation of receptor-dependent intracellular signaling and their trafficking. The arrestin superfamilly includes several arrestin domain-containing proteins and the structurally related protein Vps26. In Dictyostelium discoideum, the arrestin-domain containing proteins form a family of six members, namely AdcA to -F. In contrast to canonical arrestins, Dictyostelium Adc proteins show a more complex architecture, as they possess, in addition to the arrestin core, other domains, such as C2, FYVE, LIM, MIT and SAM, which potentially mediate selective interactions with either lipids or proteins. A detailed analysis of AdcA has been performed. AdcA extends on both sides of the arrestin core, in particular by a FYVE domain which mediates selective interactions with PI(3)P, as disclosed by intrinsic fluorescence measurements and lipid overlay assays. Localization studies showed an enrichment of tagged- and endogenous AdcA on the rim of early macropinosomes and phagosomes. This vesicular distribution relies on a functional FYVE domain. Our data also show that the arrestin core binds the ADP-ribosylation factor ArfA, the unique amoebal Arf member, in its GDP-bound conformation. This work describes one of the 6 arrestin domain-containing proteins of Dictyostelium, a novel and atypical member of the arrestin clan. It provides the basis for a better understanding of arrestin-related protein involvement in trafficking processes and for further studies on the expanding roles of arrestins in eukaryotes.

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sylvetsky, Nitai, E-mail: gershom@weizmann.ac.il; Martin, Jan M. L., E-mail: gershom@weizmann.ac.il; Peterson, Kirk A., E-mail: kipeters@wsu.edu

2016-06-07

In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, on the one hand, orbital-based CCSD/AV{5,6}Z + d and CCSD/ACV{5,6}Z extrapolation, and on the other hand CCSD-F12b calculations with cc-pVQZ-F12 and cc-pV5Z-F12 basis sets. This latter basis set, now available for H–He, B–Ne, and Al–Ar, is shown to be very close to the basis setmore » limit. Apparent differences (which can reach 0.35 kcal/mol for systems like CCl{sub 4}) between orbital-based and CCSD-F12b basis set limits disappear if basis sets with additional radial flexibility, such as ACV{5,6}Z, are used for the orbital calculation. Counterpoise calculations reveal that, while total atomization energies with V5Z-F12 basis sets are nearly free of BSSE, orbital calculations have significant BSSE even with AV(6 + d)Z basis sets, leading to non-negligible differences between raw and counterpoise-corrected extrapolated limits. This latter problem is greatly reduced by switching to ACV{5,6}Z core-valence basis sets, or simply adding an additional zeta to just the valence orbitals. Previous reports that all-electron approaches like HEAT (high-accuracy extrapolated ab-initio thermochemistry) lead to different CCSD(T) limits than “valence limit + CV correction” approaches like Feller-Peterson-Dixon and Weizmann-4 (W4) theory can be rationalized in terms of the greater radial flexibility of core-valence basis sets. For (T) corrections, conventional CCSD(T)/AV{Q,5}Z + d calculations are found to be superior to scaled or extrapolated CCSD(T)-F12b calculations of similar cost. For a W4-F12 protocol, we recommend obtaining the Hartree-Fock and valence CCSD components from CCSD-F12b/cc-pV{Q,5}Z-F12 calculations, but the (T) component from conventional CCSD(T)/aug’-cc-pV{Q,5}Z + d calculations using Schwenke’s extrapolation; post-CCSD(T), core-valence, and relativistic corrections are to be obtained as in the original W4 theory. W4-F12 is found to agree slightly better than W4 with ATcT (active thermochemical tables) data, at a substantial saving in computation time and especially I/O overhead. A W4-F12 calculation on benzene is presented as a proof of concept.« less

Nuclear chirality, a model and the data

NASA Astrophysics Data System (ADS)

Starosta, K.; Koike, T.

2017-09-01

In the last decade, the manifestation of chirality in atomic nuclei has become the subject of numerous experimental and theoretical studies. The common feature of current model calculations is that the chiral geometry of angular momentum coupling is extracted from expectation values of orientation operators, rather than being a starting point in construction of a model. However, using the particle-hole coupling model for triaxial odd-odd nuclei it is possible to construct a basis which contains right-handed, left-handed and planar states of angular momentum coupling. If this basis is used, the chirality is an explicit rather than an extracted feature as in any other models with non-chiral bases. The time-reversal symmetry, which relates the basis states of opposite handedness, can be used to reduce the dimension of matrices for diagonalization of the model Hamiltonian, proving the effectiveness of this approach. Moreover, the final model eigenstate wave functions show a concentration of amplitudes among a relatively small number (˜1%) of components compared to the full model space. In that sense, the ‘chiral’ basis provides a useful tool to examine model predictions providing direct insight into the structure of doublet states. In this work, similarities and differences between the rotational behaviour of an axial and triaxial body provide a starting point for derivation of the basis optimal for valence nucleon coupling to an axial and a triaxial core. The derived ‘chiral’ basis is optimal for coupling of a valence particle and hole to the triaxial core. Model predictions are presented and discussed. A comprehensive review of current experimental data on observed chiral band candidates is also provided.

Design criteria for a self-actuated shutdown system to ensure limitation of core damage. [LMFBR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deane, N.A.; Atcheson, D.B.

1981-09-01

Safety-based functional requirements and design criteria for a self-actuated shutdown system (SASS) are derived in accordance with LOA-2 success criteria and reliability goals. The design basis transients have been defined and evaluated for the CDS Phase II design, which is a 2550 MWt mixed oxide heterogeneous core reactor. A partial set of reactor responses for selected transients is provided as a function of SASS characteristics such as reactivity worth, trip points, and insertion times.

Backbone assignment of the little finger domain of a Y-family DNA polymerase.

PubMed

Ma, Dejian; Fowler, Jason D; Suo, Zucai

2011-10-01

Sulfolobus solfataricus DNA polymerase IV (Dpo4), a prototype Y-family DNA polymerase, contains a unique little finger domain besides a catalytic core. Here, we report the chemical shift assignments for the backbone nitrogens, α and β carbons, and amide protons of the little finger domain of Dpo4. This work and our published backbone assignment for the catalytic core provide the basis for investigating the conformational dynamics of Dpo4 during catalysis using solution NMR spectroscopy.

Phenomenological investigation of despair in depression.

PubMed

Bürgy, Martin

2008-01-01

In current psychopathological literature, the concept of despair is almost redundant. At most, the term is applied in a behavioral biological context as a synonym for helplessness and hopelessness. In light of the fact that the subjective experience of despair is neglected, the present paper adopts a phenomenological approach. The selection and hermeneutic investigation of philosophical concepts serve as tools for an initial delineation of the core structure of despair. On the basis of a growing deviation between desire and reality, target and actual status, an alternating development is initiated which increasingly constricts and leads to hopelessness and suicide. This phenomenological core structure is identified from a number of integral characteristics of depression and further developed. Despair, thus, becomes a psychopathological key term through which access can be gained to the subjective experience of the depressive individual and which can provide the basis for promoting understanding and communication as well as developing successful therapeutic interventions.

SUPRATHERMAL SOLAR WIND ELECTRONS AND LANGMUIR TURBULENCE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Sunjung; Yoon, Peter H.; Choe, G. S.

2016-09-01

The steady-state model recently put forth for the solar wind electron velocity distribution function during quiet time conditions, was originally composed of three population electrons (core, halo, and superhalo) with the core remaining nonresonant with any plasma waves while the halo and superhalo separately maintained steady-state resonance with whistler- and Langmuir-frequency range fluctuations, respectively. However, a recent paper demonstrates that whistler-range fluctuations in fact have no significant contribution. The present paper represents a consummation of the model in that a self-consistent model of the suprathermal electron population, which encompasses both the halo and the superhalo, is constructed solely on themore » basis of the Langmuir fluctuation spectrum. Numerical solutions to steady-state particle and wave kinetic equations are obtained on the basis of an initial trial electron distribution and Langmuir wave spectrum. Such a finding offers a self-consistent explanation for the observed steady-state electron distribution in the solar wind.« less

Thermionic fast spectrum reactor-converter on the basis of multi-cell TFE

NASA Astrophysics Data System (ADS)

Ponomarev-Stepnoi, N. N.; Kompaniets, G. V.; Poliakov, D. N.; Stepennov, B. S.; Andreev, P. V.; Zhabotinsky, E. E.; Nikolaev, Yu. V.; Lapochkin, N. V.

2001-02-01

Today Russian experts have technological experience in development of in-core thermionic converters for reactors of space nuclear power plants. Such a converter contains nuclear fuel inside and really represents a fuel element of a reactor. Two types of reactors can be considered on the basis of these thermionic fuel elements: with thermal or intermediate neutron spectrum, and with fast neutron spectrum. The first type is characterized by the presence of moderator in core that ensures most economical usage of nuclear fuel. The estimation shows that moderated system is the most effective in the power range of about 5 ... 100 kWe. The power systems of higher level are characterized by larger dimensions due to the presence of moderator. The second type of reactor is considered for higher power levels. This power range is about hundreds kWe. Dimensions of the fast reactor and core configuration are determined by the necessity to ensure the required net output power, on the one hand, and the necessity to ensure critical state on the other hand. In the case of using in-core thermionic fuel elements of the specified design, minimal reactor output power is determined by reactor criticality condition, and maximum reactor power output is determined by specifications and launcher capabilities. In the present paper the effective multiplication factor of a fast spectrum reactor on the basis of a multi-cell TFE developed by ``Lutch'' is considered a function of the total number of TFEs in the reactor. The MCU Monte-Carlo code, developed in Russia (Alekseev, et al., 1991), was used for computations. TFE computational models are placed in the nodes of a uniform triangular lattice and surrounded with pressure vessel and a side reflector. Ordinary fuel pins without thermionic converters were used instead of some TFEs to optimize criticality parameters, dimensions and output power of the reactor. General weight parameters of the reactor are presented in the paper. .

Testing the potential of geochemical techniques in identifying hydrological systems within landslides in partly weathered marls

NASA Astrophysics Data System (ADS)

Bogaard, T. A.

2003-04-01

This paper’s objectives are twofold: to test the potential of cation exchange capacity (CEC) analysis for refinement of the knowledge of the hydrological system in landslide areas; and to examine two laboratory CEC analysis techniques on their applicability to partly weathered marls. The NH4Ac and NaCl laboratory techniques are tested. The geochemical results are compared with the core descriptions and interpreted with respect to their usefulness. Both analysis techniques give identical results for CEC, and are plausible on the basis of the available clay content information. The determination of the exchangeable cations was more difficult, since part of the marls dissolved. With the ammonium-acetate method more of the marls are dissolved than with the sodium-chloride method. This negatively affects the results of the exchangeable cations. Therefore, the NaCl method is to be preferred for the determination of the cation fractions at the complex, be it that this method has the disadvantage that the sodium fraction cannot be determined. To overcome this problem it is recommended to try and use another salt e.g. SrCl2 as displacement fluid. Both Alvera and Boulc-Mondorès examples show transitions in cation composition with depth. It was shown that the exchangeable cation fractions can be useful in locating boundaries between water types, especially the boundary between the superficial, rain fed hydrological system and the lower, regional ground water system. This information may be important for landslide interventions since the hydrological system and the origin of the water need to be known in detail. It is also plausible that long-term predictions of slope stability may be improved by knowledge of the hydrogeochemical evolution of clayey landslides. In the Boulc-Mondorès example the subsurface information that can be extracted from CEC analyses was presented. In the Boulc-Mondorès cores deviant intervals of CEC could be identified. These are interpreted as weathered layers that may develop or have already developed into slip surfaces. The CEC analyses of the cores revealed ‘differences in chemical composition’ that can have an influence on slope stability. It is known that the chemical composition of a soil may have a large effect on the strength parameters of the material. The technique described here can also be used before core sampling for laboratory strength tests. The major problem of the CEC analyses turned out to be the explanation of the origin of the differences found in the core samples. From the above it is concluded that geochemistry is a potentially valuable technique for e.g. landslide research, but it is recognised that still a lot of work has to be done before the technique can be applied in engineering practice.

Phase relations in the system Fe-Si determined in an internally-resistive heated DAC

NASA Astrophysics Data System (ADS)

Komabayashi, T.; Antonangeli, D.; Morard, G.; Sinmyo, R.; Mezouar, N.

2015-12-01

It is believed that the iron-rich Earth's core contains some amounts of light elements on the basis of the density deficit of 7 % compared to pure iron. The identification of the kinds and amounts of the light elements in the core places constraints on the origin, formation, and evolution of the Earth because dissolution of light elements into an iron-rich core should place important constraints on the thermodynamic conditions (pressure (P), temperature (T), and oxygen fugacity) of the equilibration between liquid silicate and liquid iron during the core formation. Among potential light elements, silicon has been attracting attentions because it is abundant in the mantle, partitioned into both solid and liquid irons, and very sensitive to the oxygen fugacity. An important phase relation in iron alloy is a transition between the face-centred cubic (FCC) structure and hexagonal close-packed (HCP) structure. This boundary is a key to infer the stable structure in the inner core and is used to derive thermodynamic properties of the phases (Komabayashi, 2014). In the Fe-Si system, previous reports were based on experiments in laser-heated diamond anvil cells (DAC), which might have included large termperature uncertainties. We have revisited this boundary in the system Fe-Si using an internally resistive-heated DAC combined with synchrotron X-ray diffraction at the beamline ID27, ESRF. The internally-heated DAC (Komabayashi et al., 2009; 2012) provides much more stable heating than the laser-heated DAC and much higher temperature than externally resistive-heated DAC, which enables us to place tight constraints on the P-T locations of the boundaries. Also because the minimum measurable temperature is as low as 1000 K due to the stable electric heating, the internal heating is able to examine the low temperature phase stability which was not studied by the previous studies. We will report the P-T locations of the boundaries and evaluate the effect of Si on the phase relation of Earth's core materials. References Komabayashi, J. Geophys. Res., 119, 2014; Komabayashi et al., Earth Planet. Sci. Lett. 282, 2009; Komabayashi et al., Phys. Chem. Mineral 39, 2012.

Carbonyl sulfide during the late Holocene from measurements in Antarctic ice cores (Invited)

NASA Astrophysics Data System (ADS)

Aydin, M.; Fudge, T. J.; Verhulst, K. R.; Waddington, E. D.; Saltzman, E. S.

2013-12-01

Carbonyl sulfide (COS) is the most abundant sulfur gas in the troposphere with a global average mixing ratio of about 500 parts per trillion (ppt) and a lifetime of 3 years. It is produced by a variety of natural and anthropogenic sources. Oceans are the largest source, emitting COS and precursors carbon disulfide and dimethyl sulfide. The most important removal process of COS is uptake by terrestrial plants during photosynthesis. Interest in the atmospheric variability of COS is primarily due to its potential value as a proxy for changes in gross primary productivity of the land biosphere. Ice core COS records may provide the long term observational basis needed to explore climate driven changes in terrestrial productivity and the resulting impacts, for example, on atmospheric CO2 levels. Previous measurements in a South Pole ice core established the preindustrial COS levels at ~30% of the modern atmosphere and revealed that atmospheric COS increased at an average rate of 1.8 ppt per 100 years over the last 2,000 years [Aydin et al., 2008]. We have since measured COS in 5 additional ice cores from 4 different sites in Antarctica. These measurements display a site-dependent downcore decline in COS, apparently driven by in situ hydrolysis. The reaction is strongly temperature dependent, with the hydrolysis lifetimes (e-folding) ranging from thousands to hundreds of thousands of years. We implement a novel technique that uses ice and heat flow models to predict temperature histories for the ice core samples from different sites and correct for the COS lost to in situ hydrolysis assuming first order kinetics. The 'corrected' COS records confirm the trend observed previously in the COS record from the South Pole ice core. The new, longer record suggests the slow increase in atmospheric COS may have started about 5,000 years ago and continued for 4,500 years until levels stabilized about 500 years ago. Atmospheric CO2 was also rising during this time period, suggesting the atmospheric levels of both trace gases might have changed as a response to a long-term decline in terrestrial productivity during the late Holocene.

Relativistic semiempirical-core-potential calculations in Ca+,Sr+ , and Ba+ ions on Lagrange meshes

NASA Astrophysics Data System (ADS)

Filippin, Livio; Schiffmann, Sacha; Dohet-Eraly, Jérémy; Baye, Daniel; Godefroid, Michel

2018-01-01

Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals are defined by a Dirac-Hartree-Fock calculation using the grasp2k package. The valence electron is described by a Dirac-like Hamiltonian involving a core-polarization potential to simulate the core-valence electron correlation. The associated equation is solved with the Lagrange-mesh method, which is an approximate variational approach having the form of a mesh calculation because of the use of a Gauss quadrature to calculate matrix elements. Properties involving the low-lying metastable D 3 /2 ,5 /2 2 states of Ca+, Sr+, and Ba+ are studied, such as polarizabilities, one- and two-photon decay rates, and lifetimes. Good agreement is found with other theory and observation, which is promising for further applications in alkalilike systems.

Characterization of Hepatitis C Virus Core Protein Multimerization and Membrane Envelopment: Revelation of a Cascade of Core-Membrane Interactions ▿

PubMed Central

Ai, Li-Shuang; Lee, Yu-Wen; Chen, Steve S.-L.

2009-01-01

The molecular basis underlying hepatitis C virus (HCV) core protein maturation and morphogenesis remains elusive. We characterized the concerted events associated with core protein multimerization and interaction with membranes. Analyses of core proteins expressed from a subgenomic system showed that the signal sequence located between the core and envelope glycoprotein E1 is critical for core association with endoplasmic reticula (ER)/late endosomes and the core's envelopment by membranes, which was judged by the core's acquisition of resistance to proteinase K digestion. Despite exerting an inhibitory effect on the core's association with membranes, (Z-LL)2-ketone, a specific inhibitor of signal peptide peptidase (SPP), did not affect core multimeric complex formation, suggesting that oligomeric core complex formation proceeds prior to or upon core attachment to membranes. Protease-resistant core complexes that contained both innate and processed proteins were detected in the presence of (Z-LL)2-ketone, implying that core envelopment occurs after intramembrane cleavage. Mutations of the core that prevent signal peptide cleavage or coexpression with an SPP loss-of-function D219A mutant decreased the core's envelopment, demonstrating that SPP-mediated cleavage is required for core envelopment. Analyses of core mutants with a deletion in domain I revealed that this domain contains sequences crucial for core envelopment. The core proteins expressed by infectious JFH1 and Jc1 RNAs in Huh7 cells also assembled into a multimeric complex, associated with ER/late-endosomal membranes, and were enveloped by membranes. Treatment with (Z-LL)2-ketone or coexpression with D219A mutant SPP interfered with both core envelopment and infectious HCV production, indicating a critical role of core envelopment in HCV morphogenesis. The results provide mechanistic insights into the sequential and coordinated processes during the association of the HCV core protein with membranes in the early phase of virus maturation and morphogenesis. PMID:19605478

Comparison of the effect of soft-core potentials and Coulombic potentials on bremsstrahlung during laser matter interaction

NASA Astrophysics Data System (ADS)

Pandit, Rishi R.; Becker, Valerie R.; Barrington, Kasey; Thurston, Jeremy; Ramunno, Lora; Ackad, Edward

2018-04-01

An intense, short laser pulse incident on rare-gas clusters can produce nano-plasmas containing energetic electrons. As these electrons undergo scattering, from both phonons and ions, they emit bremsstrahlung radiation. Here, we compare a theory of bremsstrahlung emission appropriate for the interaction of intense lasers with matter using soft-core potentials and Coulombic potentials. A new scaling for the radiation cross-section and the radiated power via bremsstrahlung is derived for a soft-core potential (which depends on the potential depth) and compared with the Coulomb potential. Calculations using the new scaling are performed for electrons in vacuum ultraviolet, infrared and mid-infrared laser pulses. The radiation cross-section and the radiation power via bremsstrahlung are found to increase rapidly with increases in the potential depth of up to around 200 eV and then become mostly saturated for larger depths while remaining constant for the Coulomb potential. In both cases, the radiation cross-section and the radiation power of bremsstrahlung decrease with increases in the laser wavelength. The ratio of the scattering amplitude for the soft-core potential and that for the Coulombic potential decreases exponentially with an increase in momentum transfer. The bremsstrahlung emission by electrons in plasmas may provide a broadband light source for diagnostics.

Multiple age components in individual molybdenite grains

USGS Publications Warehouse

Aleinikoff, John N.; Creaser, Robert A.; Lowers, Heather; Magee, Charles W.; Grauch, Richard I.

2012-01-01

Re–Os geochronology of fractions composed of unsized, coarse, and fine molybdenite from a pod of unusual monazite–xenotime gneiss within a granulite facies paragneiss, Hudson Highlands, NY, yielded dates of 950.5 ± 2.5, 953.8 ± 2.6, and 941.2 ± 2.6 Ma, respectively. These dates are not recorded by co-existing zircon, monazite, or xenotime. SEM–BSE imagery of thin sections and separated grains reveals that most molybdenite grains are composed of core and rim plates that are approximately perpendicular. Rim material invaded cores, forming irregular contacts, probably reflecting dissolution/reprecipitation. EPMA and LA-ICP-MS analyses show that cores and rims have different trace element concentrations (for example, cores are relatively enriched in W). On the basis of inclusions of zircon with metamorphic overgrowths, we conclude that molybdenite cores and rims formed after high-grade regional metamorphism. The discovery of cores and rims in individual molybdenite grains is analogous to multi-component U-Pb geochronometers such as zircon, monazite, and titanite; thus, molybdenite should be carefully examined before dating to ensure that the requirement of age homogeneity is fulfilled.

A Numerical Study on the Edgewise Compression Strength of Sandwich Structures with Facesheet-Core Disbonds

NASA Technical Reports Server (NTRS)

Bergan, Andrew C.

2017-01-01

Damage tolerant design approaches require determination of critical damage modes and flaw sizes in order to establish nondestructive evaluation detection requirements. A finite element model is developed to assess the effect of circular facesheet-core disbonds on the strength of sandwich specimens subjected to edgewise compressive loads for the purpose of predicting the critical flaw size for a variety of design parameters. Postbuckling analyses are conducted in which an initial imperfection is seeded using results from a linear buckling analysis. Both the virtual crack closure technique (VCCT) and cohesive elements are considered for modeling disbond growth. Predictions from analyses using the VCCT and analyses using cohesive elements are in good correlation. A series of parametric analyses are conducted to investigate the effect of core thickness and material, facesheet layup, facesheet-core interface properties, and curvature on the criticality of facesheet-core disbonds of various sizes. The results from these analyses provide a basis for determining the critical flaw size for facesheet-core disbonds subjected to edgewise compression loads and, therefore, nondestructive evaluation flaw detection requirements for this configuration.

Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ranasinghe, Duminda S.; Frisch, Michael J.; Petersson, George A., E-mail: gpetersson@wesleyan.edu

2015-12-07

We have established benchmark core-core, core-valence, and valence-valence absolute coupled-cluster single double (triple) correlation energies (±0.1%) for 210 species covering the first- and second-rows of the periodic table. These species provide 194 energy differences (±0.03 mE{sub h}) including ionization potentials, electron affinities, and total atomization energies. These results can be used for calibration of less expensive methodologies for practical routine determination of core-core and core-valence correlation energies.

Ultrasonic Drilling and Coring

NASA Technical Reports Server (NTRS)

Bar-Cohen, Yoseph

1998-01-01

A novel drilling and coring device, driven by a combination, of sonic and ultrasonic vibration, was developed. The device is applicable to soft and hard objects using low axial load and potentially operational under extreme conditions. The device has numerous potential planetary applications. Significant potential for commercialization in construction, demining, drilling and medical technologies.

Tank 241-T-204, core 188 analytical results for the final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nuzum, J.L.

TANK 241-T-204, CORE 188, ANALYTICAL RESULTS FOR THE FINAL REPORT. This document is the final laboratory report for Tank 241 -T-204. Push mode core segments were removed from Riser 3 between March 27, 1997, and April 11, 1997. Segments were received and extruded at 222-8 Laboratory. Analyses were performed in accordance with Tank 241-T-204 Push Mode Core Sampling and analysis Plan (TRAP) (Winkleman, 1997), Letter of instruction for Core Sample Analysis of Tanks 241-T-201, 241- T-202, 241-T-203, and 241-T-204 (LAY) (Bell, 1997), and Safety Screening Data Qual@ Objective (DO) ODukelow, et al., 1995). None of the subsamples submitted for totalmore » alpha activity (AT) or differential scanning calorimetry (DC) analyses exceeded the notification limits stated in DO. The statistical results of the 95% confidence interval on the mean calculations are provided by the Tank Waste Remediation Systems Technical Basis Group and are not considered in this report.« less

Analysis of Radionuclide Releases from the Fukushima Dai-Ichi Nuclear Power Plant Accident Part I

NASA Astrophysics Data System (ADS)

Le Petit, G.; Douysset, G.; Ducros, G.; Gross, P.; Achim, P.; Monfort, M.; Raymond, P.; Pontillon, Y.; Jutier, C.; Blanchard, X.; Taffary, T.; Moulin, C.

2014-03-01

Part I of this publication deals with the analysis of fission product releases consecutive to the Fukushima Dai-ichi accident. Reactor core damages are assessed relying on radionuclide detections performed by the CTBTO radionuclide network, especially at the particulate station located at Takasaki, 210 km away from the nuclear power plant. On the basis of a comparison between the reactor core inventory at the time of reactor shutdowns and the fission product activities measured in air at Takasaki, especially 95Nb and 103Ru, it was possible to show that the reactor cores were exposed to high temperature for a prolonged time. This diagnosis was confirmed by the presence of 113Sn in air at Takasaki. The 133Xe assessed release at the time of reactor shutdown (8 × 1018 Bq) turned out to be in the order of 80 % of the amount deduced from the reactor core inventories. This strongly suggests a broad meltdown of reactor cores.

Sulfur mass loading of the atmosphere from volcanic eruptions: Calibration of the ice core record on basis of sulfate aerosol deposition in polar regions from the 1982 El Chichon eruption

NASA Technical Reports Server (NTRS)

Sigurdsson, Haraldur; Laj, Paolo

1990-01-01

Major volcanic eruptions disperse large quantities of sulfur compound throughout the Earth's atmosphere. The sulfuric acid aerosols resulting from such eruptions are scavenged by snow within the polar regions and appear in polar ice cores as elevated acidity layers. Glacio-chemical studies of ice cores can, thus, provide a record of past volcanism, as well as the means for understanding the fate of volcanic sulfur in the atmosphere. The primary objectives of this project are to study the chemistry and physical properties of volcanic fallout in a Greenland Ice Core in order to evaluate the impact of the volcanic gases on the atmospheric chemistry and the total atmospheric mass of volcanic aerosols emitted by major volcanic eruptions. We propose to compare the ice core record to other atmospheric records performed during the last 10 years to investigate transport and deposition of volcanic materials.

Spectra of helium clusters with up to six atoms using soft-core potentials

NASA Astrophysics Data System (ADS)

Gattobigio, M.; Kievsky, A.; Viviani, M.

2011-11-01

In this paper, we investigate small clusters of helium atoms using the hyperspherical harmonic basis. We consider systems with A=2,3,4,5,6 atoms with an interparticle potential which does not present a strong repulsion at short distances. We use an attractive Gaussian potential that reproduces the values of the dimer binding energy, the atom-atom scattering length, and the effective range obtained with one of the widely used He-He interactions, the Aziz and Slaman potential, called LM2M2. In systems with more than two atoms, we consider a repulsive three-body force that, by construction, reproduces the trimer binding energy of the LM2M2 potential. With this model, consisting of the sum of a two- and three-body potential, we have calculated the spectrum of clusters formed by four, five, and six helium atoms. We have found that these systems present two bound states, one deep and one shallow, close to the threshold fixed by the energy of the (A-1)-atom system. Universal relations between the energies of the excited state of the A-atom system and the ground-state energy of the (A-1)-atom system are extracted, as well as the ratio between the ground state of the A-atom system and the ground-state energy of the trimer.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dokhane, A.; Canepa, S.; Ferroukhi, H.

For stability analyses of the Swiss operating Boiling-Water-Reactors (BWRs), the methodology employed and validated so far at the Paul Scherrer Inst. (PSI) was based on the RAMONA-3 code with a hybrid upstream static lattice/core analysis approach using CASMO-4 and PRESTO-2. More recently, steps were undertaken towards a new methodology based on the SIMULATE-3K (S3K) code for the dynamical analyses combined with the CMSYS system relying on the CASMO/SIMULATE-3 suite of codes and which was established at PSI to serve as framework for the development and validation of reference core models of all the Swiss reactors and operated cycles. This papermore » presents a first validation of the new methodology on the basis of a benchmark recently organised by a Swiss utility and including the participation of several international organisations with various codes/methods. Now in parallel, a transition from CASMO-4E (C4E) to CASMO-5M (C5M) as basis for the CMSYS core models was also recently initiated at PSI. Consequently, it was considered adequate to address the impact of this transition both for the steady-state core analyses as well as for the stability calculations and to achieve thereby, an integral approach for the validation of the new S3K methodology. Therefore, a comparative assessment of C4 versus C5M is also presented in this paper with particular emphasis on the void coefficients and their impact on the downstream stability analysis results. (authors)« less

Composition of Apollo 17 core 76001

NASA Technical Reports Server (NTRS)

Korotev, Randy L.; Bishop, Kaylynn M.

1993-01-01

Core 76001 is a single drive tube containing a column of regolith taken at the base of the North Massif, station 6, Apollo 17. The core material is believed to have accumulated through slow downslope mass wasting from the massif. As a consequence, the core soil is mature throughout its length. Results of INAA for samples taken every half centimeter along the length of the core indicate that there is only minor systematic compositional variation with depth. Concentrations of elements primarily associated with mare basalt (Sc, Fe) and noritic impact melt breccia (Sm) decrease slightly with depth, particularly between 20 cm and the bottom of the core at 32 cm depth. This is consistent with petrographic studies that indicate a greater proportion of basalt and melt breccia in the top part of the core. However, Sm/Sc and La/Sm ratios are remarkably constant with depth, indicating no variation in the ratio of mare material to Sm-rich highlands material with depth. Other than these subtle changes, there is no compositional evidence for the two stratigraphic units (0-20 cm and 20-32 cm) defined on the basis of modal petrography, although all samples with anomalously high Ni concentrations (Fe-Ni metal nuggets) occur above 20 cm depth.

BioCore Guide: A Tool for Interpreting the Core Concepts of Vision and Change for Biology Majors

PubMed Central

Freeman, Scott; Wenderoth, Mary Pat; Crowe, Alison J.

2014-01-01

Vision and Change in Undergraduate Biology Education outlined five core concepts intended to guide undergraduate biology education: 1) evolution; 2) structure and function; 3) information flow, exchange, and storage; 4) pathways and transformations of energy and matter; and 5) systems. We have taken these general recommendations and created a Vision and Change BioCore Guide—a set of general principles and specific statements that expand upon the core concepts, creating a framework that biology departments can use to align with the goals of Vision and Change. We used a grassroots approach to generate the BioCore Guide, beginning with faculty ideas as the basis for an iterative process that incorporated feedback from more than 240 biologists and biology educators at a diverse range of academic institutions throughout the United States. The final validation step in this process demonstrated strong national consensus, with more than 90% of respondents agreeing with the importance and scientific accuracy of the statements. It is our hope that the BioCore Guide will serve as an agent of change for biology departments as we move toward transforming undergraduate biology education. PMID:26086653

Coarse graining of NN inelastic interactions up to 3 GeV: Repulsive versus structural core

NASA Astrophysics Data System (ADS)

Fernández-Soler, P.; Ruiz Arriola, E.

2017-07-01

The repulsive short-distance core is one of the main paradigms of nuclear physics which even seems confirmed by QCD lattice calculations. On the other hand nuclear potentials at short distances are motivated by high energy behavior where inelasticities play an important role. We analyze NN interactions up to 3 GeV in terms of simple coarse grained complex and energy dependent interactions. We discuss two possible and conflicting scenarios which share the common feature of a vanishing wave function at the core location in the particular case of S waves. We find that the optical potential with a repulsive core exhibits a strong energy dependence whereas the optical potential with the structural core is characterized by a rather adiabatic energy dependence which allows one to treat inelasticity perturbatively. We discuss the possible implications for nuclear structure calculations of both alternatives.

Chronological refinement of an ice core record at Upper Fremont Glacier in south central North America

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schuster, Paul F.; White, David E.; Naftz, David L.

2000-02-27

The potential to use ice cores from alpine glaciers in the midlatitudes to reconstruct paleoclimatic records has not been widely recognized. Although excellent paleoclimatic records exist for the polar regions, paleoclimatic ice core records are not common from midlatitude locations. An ice core removed from the Upper Fremont Glacier in Wyoming provides evidence for abrupt climate change during the mid-1800s. Volcanic events (Krakatau and Tambora) identified from electrical conductivity measurements (ECM) and isotopic and chemical data from the Upper Fremont Glacier were reexamined to confirm and refine previous chronological estimates of the ice core. At a depth of 152 mmore » the refined age-depth profile shows good agreement (1736{+-}10 A.D.) with the {sup 14}C age date (1729{+-}95 A.D.). The {delta}{sup 18}O profile of the Upper Fremont Glacier (UFG) ice core indicates a change in climate known as the Little Ice Age (LIA). However, the sampling interval for {delta}{sup 18}O is sufficiently large (20 cm) such that it is difficult to pinpoint the LIA termination on the basis of {delta}{sup 18}O data alone. Other research has shown that changes in the {delta}{sup 18}O variance are generally coincident with changes in ECM variance. The ECM data set contains over 125,000 data points at a resolution of 1 data point per millimeter of ice core. A 999-point running average of the ECM data set and results from f tests indicates that the variance of the ECM data decreases significantly at about 108 m. At this depth, the age-depth profile predicts an age of 1845 A.D. Results indicate the termination of the LIA was abrupt with a major climatic shift to warmer temperatures around 1845 A.D. and continuing to present day. Prediction limits (error bars) calculated for the profile ages are {+-}10 years (90% confidence level). Thus a conservative estimate for the time taken to complete the LIA climatic shift to present-day climate is about 10 years, suggesting the LIA termination in alpine regions of central North America may have occurred on a relatively short (decadal) timescale. (c) 2000 American Geophysical Union.« less

Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vayner, Grigoriy; Alexeev, Yuri; Wang, Jiangping

2006-03-09

Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation ofmore » the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.« less

The Physiological Basis for Thermal Comfort in Different Climates; a Preliminary Study (De fysiologische basis voor thermisch comfort onder diverse klimatologische omstandigheden; een voorstudie),

DTIC Science & Technology

1996-08-07

Thermal comfort is very important for optimal functioning of humans. It gives information about the thermal state of the body, by which the human...receptors and sending efferent information to the effectors by which the body controls its temperature. Thermal comfort is determined by the temperature...global thermal comfort are core temperature, temperature of the extremities and temperature of the environment. In local thermal comfort and pain

Melting-induced stratification above the Earth's inner core due to convective translation.

PubMed

Alboussière, Thierry; Deguen, Renaud; Melzani, Mickaël

2010-08-05

In addition to its global North-South anisotropy, there are two other enigmatic seismological observations related to the Earth's inner core: asymmetry between its eastern and western hemispheres and the presence of a layer of reduced seismic velocity at the base of the outer core. This 250-km-thick layer has been interpreted as a stably stratified region of reduced composition in light elements. Here we show that this layer can be generated by simultaneous crystallization and melting at the surface of the inner core, and that a translational mode of thermal convection in the inner core can produce enough melting and crystallization on each hemisphere respectively for the dense layer to develop. The dynamical model we propose introduces a clear asymmetry between a melting and a crystallizing hemisphere which forms a basis for also explaining the East-West asymmetry. The present translation rate is found to be typically 100 million years for the inner core to be entirely renewed, which is one to two orders of magnitude faster than the growth rate of the inner core's radius. The resulting strong asymmetry of buoyancy flux caused by light elements is anticipated to have an impact on the dynamics of the outer core and on the geodynamo.

Nutritional Attributes, Substitutability, Scalability, and Environmental Intensity of an Illustrative Subset of Current and Future Protein Sources for Aquaculture Feeds: Joint Consideration of Potential Synergies and Trade-offs.

PubMed

Pelletier, Nathan; Klinger, Dane H; Sims, Neil A; Yoshioka, Janice-Renee; Kittinger, John N

2018-05-15

Aquaculture is anticipated to play an increasingly important role in global food security because it may represent one of the best opportunities to increase the availability of healthy animal protein in the context of resource and environmental constraints. However, the growth and sustainability of the aquaculture industry faces important bottlenecks with respect to feed resources, which may be derived from diverse sources. Here, using a small but representative subset of potential aquafeed inputs (which we selected to highlight a range of relevant attributes), we review a core suite of considerations that need to be accommodated in concert in order to overcome key bottlenecks to the continued development and expansion of the aquaculture industry. Specifically, we evaluate the nutritional attributes, substitutability, scalability, and resource and environmental intensity of each input. On this basis, we illustrate a range of potential synergies and trade-offs within and across attributes that are characteristic of ingredient types. We posit that the recognition and management of such synergies and trade-offs is imperative to satisfying the multi-objective decision-making associated with sustainable increases in future aquaculture production.

Supporting Imagers' VOICE: A National Training Program in Comparative Effectiveness Research and Big Data Analytics.

PubMed

Kang, Stella K; Rawson, James V; Recht, Michael P

2017-12-05

Provided methodologic training, more imagers can contribute to the evidence basis on improved health outcomes and value in diagnostic imaging. The Value of Imaging Through Comparative Effectiveness Research Program was developed to provide hands-on, practical training in five core areas for comparative effectiveness and big biomedical data research: decision analysis, cost-effectiveness analysis, evidence synthesis, big data principles, and applications of big data analytics. The program's mixed format consists of web-based modules for asynchronous learning as well as in-person sessions for practical skills and group discussion. Seven diagnostic radiology subspecialties and cardiology are represented in the first group of program participants, showing the collective potential for greater depth of comparative effectiveness research in the imaging community. Copyright © 2017 American College of Radiology. Published by Elsevier Inc. All rights reserved.

Magneto-Sensitive Adsorbents Modified by Functional Nitrogen-Containing Groups

NASA Astrophysics Data System (ADS)

Melnyk, Inna V.; Gdula, Karolina; Dąbrowski, Andrzej; Zub, Yuriy L.

2016-02-01

In order to obtain amino-functionalized silica materials with magnetic core, one-step synthesis was carried out. Several materials, differ in number and structure of amino groups, were synthesized on the basis of sol-gel method. The synthesized materials were examined by several analytical techniques. The presence and content of amino groups were measured by using Diffuse Reflectance Infrared Fourier Transform (DRIFT) spectroscopy and acid-base titration, respectively. Specific surface areas were measured by nitrogen/adsorption desorption isotherms. It was proved that sol-gel approach leads to obtain materials with high content of amino groups built into their surfaces (in the range 1.6-2.7 mmol/g). As-obtained materials were tested as potential adsorbents for copper(II) ions. The received maximum adsorption capacities were in the range 0.4-0.7 mmol/g.

Stark parameter dependence of the rest core charge of the emitters for multiply charged ions spectral lines

DOE Office of Scientific and Technical Information (OSTI.GOV)

Šćepanović, M., E-mail: mara.scepanovic@gmail.com; Purić, J.

2016-03-25

Stark width and shift simultaneous dependence on the upper level ionization potential and rest core charge of the emitter has been evaluated and discussed. It has been verified that the found relations, connecting Stark broadening parameters with upper level ionization potential and rest core charge of the emitters for particular electron temperature and density, can be used for prediction of Stark line width and shift data in case of ions for which observed data, or more detailed calculations, are not yet available. Stark widths and shifts published data are used to demonstrate the existence of other kinds of regularities withinmore » similar spectra of different elements and their ionization stages. The emphasis is on the Stark parameter dependence on the upper level ionization potential and on the rest core charge for the lines from similar spectra of multiply charged ions. The found relations connecting Stark widths and shift parameters with upper level ionization potential, rest core charge and electron temperature were used for a prediction of new Stark broadening data, thus avoiding much more complicated procedures.« less

Comments on the feasibility of developing gas core nuclear reactors. [for manned interplanetary spacecraft propulsion

NASA Technical Reports Server (NTRS)

Rom, F. E.

1969-01-01

Recent developments in the fields of gas core hydrodynamics, heat transfer, and neutronics indicate that gas core nuclear rockets may be feasible from the point of view of basic principles. Based on performance predictions using these results, mission analyses indicate that gas core nuclear rockets may have the potential for reducing the initial weight in orbit of manned interplanetary vehicles by a factor of 5 when compared to the best chemical rocket systems. In addition, there is a potential for reducing total trip times from 450 to 500 days for chemical systems to 250 to 300 days for gas core systems. The possibility of demonstrating the feasibility of gas core nuclear rocket engines by means of a logical series of experiments of increasing difficulty that ends with ground tests of full scale gas core reactors is considered.

Evaluation of solar flares and electron precipitation by nitrate distribution in Antarctica

NASA Astrophysics Data System (ADS)

Dreschhoff, Gisela A.; Zeller, Edward J.

1991-10-01

Most of the time devoted to project research was spent in Antarctica. A firm core was drilled by hand to a depth of 29 meters at Windless Bight on the Ross Ice Shelf. The main result is that all of the major peaks identified as resulting from ionization caused by SPEs that were found in the 1988-89 core could also be identified in the analytical sequence from the 1990-91 core. Following the Antarctic field season, a set of snow samples were obtained that had been collected by the International Trans-Antarctica Expedition. The analysis of these samples showed nitrate flux that correlates closely with known spatial distribution of electron precipitation in the south polar region. A new apparatus has been build for field analysis on a continuous basis of nitrate and conductivity in a melt derived from the vertical melting of ice cores.

Characterization of polymer chain fractions of kiwifruit starch.

PubMed

Li, Dongxing; Zhu, Fan

2018-02-01

In this report, the amylose composition and molecular structure of starches from the core and outer pericarp of 3 golden kiwifruit varieties were characterised, using enzymatic and chromatographic techniques. Starches from the core tissues of kiwifruit tend to have higher amylose contents (by ∼3-5%) and longer unit chains of both amylopectins and their φ, β-limit dextrins (LDs) than those of the outer pericarp starches. The contents of short B-chains of the φ, β-LDs of amylopectins from the outer pericarp were higher (by ∼3%) than those of φ, β-LDs of the core amylopectins. Overall, the composition and structure of starches from the outer pericarp and core tissues of a golden kiwifruit were different. This study provides a structural basis to further investigate the starch degradation in kiwifruit, which may be of importance for the storage and eating quality of the fruit. Copyright © 2017 Elsevier Ltd. All rights reserved.

Microscopic insight into the bilateral formation of carbon spirals from a symmetric iron core

PubMed Central

Shiozawa, Hidetsugu; Bachmatiuk, Alicja; Stangl, Andreas; Cox, David C.; Silva, S. Ravi P.; Rümmeli, Mark H.; Pichler, Thomas

2013-01-01

Mirrored carbon-spirals have been produced from pressured ferrocene via the bilateral extrusion of the spiral pairs from an iron core. A parametric plot of the surface geometry displays the fractal growth of the conical helix made with the logarithmic spiral. Electron microscopy studies show the core is a crystalline cementite which grows and transforms its shape from spherical to biconical as it extrudes two spiralling carbon arms. In a cross section along the arms we observe graphitic flakes arranged in a herringbone structure, normal to which defects propagate. Local-wave-pattern analysis reveals nanoscale defect patterns of two-fold symmetry around the core. The data suggest that the bilateral growth originates from a globular cementite crystal with molten surfaces and the nano-defects shape emerging hexagonal carbon into a fractal structure. Understanding and knowledge obtained provide a basis for the controlled production of advanced carbon materials with designed geometries. PMID:23670649

Effect of ZnO core electrodeposition conditions on electrochemical and photocatalytic properties of polypyrrole-graphene oxide shelled nanoarrays

NASA Astrophysics Data System (ADS)

Pruna, A.; Shao, Q.; Kamruzzaman, M.; Li, Y. Y.; Zapien, J. A.; Pullini, D.; Busquets Mataix, D.; Ruotolo, A.

2017-01-01

Novel hybrid core-shell nanoarchitectures were fabricated by a simple two-step electrochemical approach: first ZnO nanorod core was electrodeposited from Zn(NO3)2 solution; further, the core nanoarray was coated with a shell based on polypyrrole hybridized with graphene oxide by electropolymerization. The properties of the core/shell nanoarchitectures were studied as a function of the core properties induced by electrodeposition parameters. The ZnO nanostructures showed improved crystallinity and c-axis preferred orientation with increasing cathodic deposition potential while the increased deposition duration resulted in a morphology transition from nanorod to pyramidal shape. The electrochemical activity of the core/shell arrays was found to increase with the deposition potential of ZnO core but decreased when morphology changed from nanorod to pyramid shape. The photocatalytic results showed improved activity for the core/hybrid shell nanoarrays with respect to ZnO and ZnO/PPy ones. The degradation rate for methylene blue decreased with prolonged deposition duration of the core. The obtained results highlight the importance of electrochemical tuning of ZnO-based core/shell nanoarrays for improved performance in electrochemical and photocatalytic applications.

Cored density profiles in the DARKexp model

NASA Astrophysics Data System (ADS)

Destri, Claudio

2018-05-01

The DARKexp model represents a novel and promising attempt to solve a long standing problem of statistical mechanics, that of explaining from first principles the quasi-stationary states at the end of the collisionless gravitational collapse. The model, which yields good fits to observation and simulation data on several scales, was originally conceived to provide a theoretical basis for the 1/r cusp of the Navarro-Frenk-White profile. In this note we show that it also allows for cored density profiles that, when viewed in three dimensions, in the r→0 limit have the conical shape characteristic of the Burkert profile. It remains to be established whether both cusps and cores, or only one of the two types, are allowed beyond the asymptotic analysis of this work.

Application of reliability-centered-maintenance to BWR ECCS motor operator valve performance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feltus, M.A.; Choi, Y.A.

1993-01-01

This paper describes the application of reliability-centered maintenance (RCM) methods to plant probabilistic risk assessment (PRA) and safety analyses for four boiling water reactor emergency core cooling systems (ECCSs): (1) high-pressure coolant injection (HPCI); (2) reactor core isolation cooling (RCIC); (3) residual heat removal (RHR); and (4) core spray systems. Reliability-centered maintenance is a system function-based technique for improving a preventive maintenance program that is applied on a component basis. Those components that truly affect plant function are identified, and maintenance tasks are focused on preventing their failures. The RCM evaluation establishes the relevant criteria that preserve system function somore » that an RCM-focused approach can be flexible and dynamic.« less

Face Sheet/Core Disbond Growth in Honeycomb Sandwich Panels Subjected to Ground-Air-Ground Pressurization and In-Plane Loading

NASA Technical Reports Server (NTRS)

Chen, Zhi M.; Krueger, Ronald; Rinker, Martin

2015-01-01

Typical damage modes in light honeycomb sandwich structures include face sheet/core disbonding and core fracture, both of which can pose a threat to the structural integrity of a component. These damage modes are of particular interest to aviation certification authorities since several in-service occurrences, such as rudder structural failure and other control surface malfunctions, have been attributed to face sheet/core disbonding. Extensive studies have shown that face sheet/core disbonding and core fracture can lead to damage propagation caused by internal pressure changes in the core. The increasing use of composite sandwich construction in aircraft applications makes it vitally important to understand the effect of ground-air-ground (GAG) cycles and conditions such as maneuver and gust loads on face sheet/core disbonding. The objective of the present study was to use a fracture mechanics based approach developed earlier to evaluate the loading at the disbond front caused by ground-air-ground pressurization and in-plane loading. A honeycomb sandwich panel containing a circular disbond at one face sheet/core interface was modeled with three-dimensional (3D) solid finite elements. The disbond was modeled as a discrete discontinuity and the strain energy release rate along the disbond front was computed using the Virtual Crack Closure Technique (VCCT). Special attention was paid to the pressure-deformation coupling which can decrease the pressure load within the disbonded sandwich section significantly when the structure is highly deformed. The commercial finite element analysis software, Abaqus/Standard, was used for the analyses. The recursive pressure-deformation coupling problem was solved by representing the entrapped air in the honeycomb cells as filled cavities in Abaqus/Standard. The results show that disbond size, face sheet thickness and core thickness are important parameters that determine crack tip loading at the disbond front. Further, the pressure-deformation coupling was found to have an important load decreasing effect [6]. In this paper, a detailed problem description is provided first. Second, the analysis methodology is presented. The fracture mechanics approach used is described and the specifics of the finite element model, including the fluid-filled cavities, are introduced. Third, the initial model verification and validation are discussed. Fourth, the findings from a closely related earlier study [6] are summarized. These findings provided the basis for the current investigation. Fifth, an aircraft ascent scenario from 0 to 12192 m (0 to 40000 ft) is considered and the resulting crack tip loading at the disbond front is determined. In-plane loading to simulate maneuvers and gust conditions are also considered. Sixth, the results are shown for a curved panel, which was used to simulate potential fuselage applications. Finally, a brief summary of observations is presented and recommendations for improvement are provided.

Statistical error propagation in ab initio no-core full configuration calculations of light nuclei

DOE PAGES

Navarro Pérez, R.; Amaro, J. E.; Ruiz Arriola, E.; ...

2015-12-28

We propagate the statistical uncertainty of experimental N N scattering data into the binding energy of 3H and 4He. Here, we also study the sensitivity of the magnetic moment and proton radius of the 3 H to changes in the N N interaction. The calculations are made with the no-core full configuration method in a sufficiently large harmonic oscillator basis. For those light nuclei we obtain Δ E stat (3H) = 0.015 MeV and Δ E stat ( 4He) = 0.055 MeV .

Coatings influencing thermal stress in photonic crystal fiber laser

NASA Astrophysics Data System (ADS)

Pang, Dongqing; Li, Yan; Li, Yao; Hu, Minglie

2018-06-01

We studied how coating materials influence the thermal stress in the fiber core for three holding methods by simulating the temperature distribution and the thermal stress distribution in the photonic-crystal fiber laser. The results show that coating materials strongly influence both the thermal stress in the fiber core and the stress differences caused by holding methods. On the basis of the results, a two-coating PCF was designed. This design reduces the stress differences caused by variant holding conditions to zero, then the stability of laser operations can be improved.

Effect of alloying on screw dislocation structure in Mo: atomistic modelling approach with ab-initio parametrization

NASA Astrophysics Data System (ADS)

Gornostyrev, Yu. N.

2005-03-01

The plastic deformation in bcc metals is realized by the motion of screw dislocations with a complex star-like non-planar core. In this case, the direct investigation of the solute effect by first principles electronic structure calculations is a challenging problem for which we follow a combined approach that includes atomistic dislocation modelling with ab-initio parametrization of interatomic interactions. The screw dislocation core structure in Mo alloys is described within the model of atomic row displacements along a dislocation line with the interatomic row potential estimated from total energy full-potential linear muffin-tin orbital (FLMTO) calculations with the generalized gradient approximation (GGA) for the exchange-correlation potential. We demonstrate (1) that the solute effect on the dislocation structure is different for ``hard'' and ``easy'' cores and (2) that the softener addition in a ``hard'' core gives rise to a structural transformation into a configuration with a lower energy through an intermediate state. The softener solute is shown to disturb locally the three-fold symmetry of the dislocation core and the dislocation structure tends to the split planar core.

A new generation of effective core potentials for correlated calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani

Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtainmore » higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.« less

A new generation of effective core potentials for correlated calculations

DOE PAGES

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; ...

2017-12-12

Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtainmore » higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.« less

Microscopic multiphonon approach to spectroscopy in the neutron-rich oxygen region

NASA Astrophysics Data System (ADS)

De Gregorio, G.; Knapp, F.; Lo Iudice, N.; Veselý, P.

2018-03-01

Background: A fairly rich amount of experimental spectroscopic data have disclosed intriguing properties of the nuclei in the region of neutron rich oxygen isotopes up to the neutron dripline. They, therefore, represent a unique laboratory for studying the evolution of nuclear structure away from the stability line. Purpose: We intend to give an exhaustive microscopic description of low and high energy spectra, dipole response, weak, and electromagnetic properties of the even 22O and the odd 23O and 23F. Method: An equation of motion phonon method generates an orthonormal basis of correlated n -phonon states (n =0 ,1 ,2 ,⋯ ) built of constituent Tamm-Dancoff phonons. This basis is adopted to solve the full eigenvalue equations in even nuclei and to construct an orthonormal particle-core basis for the eigenvalue problem in odd nuclei. No approximations are involved and the Pauli principle is taken into full account. The method is adopted to perform self-consistent, parameter free, calculations using an optimized chiral nucleon-nucleon interaction in a space encompassing up to two-phonon basis states. Results: The computed spectra in 22O and 23O and the dipole cross section in 22O are in overall agreement with the experimental data. The calculation describes poorly the spectrum of 23F. Conclusions: The two-phonon configurations play a crucial role in the description of spectra and transitions. The large discrepancies concerning the spectra of 23F are ultimately traced back to the large separation between the Hartree-Fock levels belonging to different major shells. We suggest that a more compact single particle spectrum is needed and can be generated by a new chiral potential which includes explicitly the contribution of the three-body forces.

Testing the potential of geochemical techniques for identifying hydrological systems within landslides in partly weathered marls

NASA Astrophysics Data System (ADS)

Bogaard, T. A.; Buma, J. T.; Klawer, C. J. M.

2004-03-01

This paper's objective is to determine how useful geochemistry can be in landslide investigations. More specifically, what additional information can be gained by analysing the cation exchange capacity (CEC) and cation composition in respect to the hydrological system of a landslide area in clayey material. Two cores from the Boulc-Mondorès landslide (France) and one core from the Alvera landslide (Italy) were analysed. The NH 4Ac and NaCl laboratory techniques are tested. The geochemical results are compared with the core descriptions and interpreted with respect to their usefulness. Both analysis techniques give identical results for CEC, and are plausible on the basis of the available clay content information. The determination of the exchangeable cations was more difficult, since part of the marls dissolved. With the ammonium-acetate method more of the marls are dissolved than with the sodium-chloride method. The NaCl method is preferred for the determination of the cation fractions at the complex, be it that this method has the disadvantage that the sodium fraction cannot be determined. To overcome this problem, it is recommended to try other displacement fluids. In the Boulc-Mondorès example, the subsurface information that can be extracted from CEC analyses was presented. In the Boulc-Mondorès cores deviant intervals of CEC could be identified. These are interpreted as weathered layers (and preferential flow paths) that may develop or have already developed into slip surfaces. The major problem of the CEC analyses was to explain the origin of the differences found in the core samples. Both Alvera and Boulc-Mondorès examples show transitions in cation composition with depth. It was shown that the exchangeable caution fractions can be useful in locating boundaries between water types, especially the boundary between the superficial, rain-fed hydrological system and the lower, regional groundwater system. This information may be important for landslide interventions since the hydrological system and the origin of the water need to be known in detail. It is also plausible that long-term predictions of slope stability may be improved by knowledge of the hydrogeochemical evolution of clayey landslides. From the analysis, it is concluded that geochemistry is a potentially valuable technique for landslide research, but it is recognized that a lot of work still has to be done before the technique can be applied in engineering practice.

Interdisciplinary collaboration in gerontology and geriatrics in Latin America: conceptual approaches and health care teams.

PubMed

Gomez, Fernando; Curcio, Carmen Lucia

2013-01-01

The underlying rationale to support interdisciplinary collaboration in geriatrics and gerontology is based on the complexity of elderly care. The most important characteristic about interdisciplinary health care teams for older people in Latin America is their subjective-basis framework. In other regions, teams are organized according to a theoretical knowledge basis with well-justified priorities, functions, and long-term goals, in Latin America teams are arranged according to subjective interests on solving their problems. Three distinct approaches of interdisciplinary collaboration in gerontology are proposed. The first approach is grounded in the scientific rationalism of European origin. Denominated "logical-rational approach," its core is to identify the significance of knowledge. The second approach is grounded in pragmatism and is more associated with a North American tradition. The core of this approach consists in enhancing the skills and competences of each participant; denominated "logical-instrumental approach." The third approach denominated "logical-subjective approach" has a Latin America origin. Its core consists in taking into account the internal and emotional dimensions of the team. These conceptual frameworks based in geographical contexts will permit establishing the differences and shared characteristics of interdisciplinary collaboration in geriatrics and gerontology to look for operational answers to solve the "complex problems" of older adults.

"Women's Ways of Knowing" Form the Basis for Ursuline Curriculum.

ERIC Educational Resources Information Center

Gose, Ben

1995-01-01

The new Ursuline College (Ohio) core curriculum is based on controversial theories about unique ways in which women learn. In freshman seminars, students are encouraged to discover personal truths by drawing connections between the liberal arts and their own lives. (MSE)

Tunable magnetic vortex resonance in a potential well

NASA Astrophysics Data System (ADS)

Warnicke, P.; Wohlhüter, P.; Suszka, A. K.; Stevenson, S. E.; Heyderman, L. J.; Raabe, J.

2017-11-01

We use frequency-resolved x-ray microscopy to fully characterize the potential well of a magnetic vortex in a soft ferromagnetic permalloy square. The vortex core is excited with magnetic broadband pulses and simultaneously displaced with a static magnetic field. We observe a frequency increase (blueshift) in the gyrotropic mode of the vortex core with increasing bias field. Supported by micromagnetic simulations, we show that this frequency increase is accompanied by internal deformation of the vortex core. The ability to modify the inner structure of the vortex core provides a mechanism to control the dynamics of magnetic vortices.

Characterization of the coating and tablet core roughness by means of 3D optical coherence tomography.

PubMed

Markl, Daniel; Wahl, Patrick; Pichler, Heinz; Sacher, Stephan; Khinast, Johannes G

2018-01-30

This study demonstrates the use of optical coherence tomography (OCT) to simultaneously characterize the roughness of the tablet core and coating of pharmaceutical tablets. OCT is a high resolution non-destructive and contactless imaging methodology to characterize structural properties of solid dosage forms. Besides measuring the coating thickness, it also facilitates the analysis of the tablet core and coating roughness. An automated data evaluation algorithm extracts information about coating thickness, as well as tablet core and coating roughness. Samples removed periodically from a pan coating process were investigated, on the basis of thickness and profile maps of the tablet core and coating computed from about 480,000 depth measurements (i.e., 3D data) per sample. This data enables the calculation of the root mean square deviation, the skewness and the kurtosis of the assessed profiles. Analyzing these roughness parameters revealed that, for the given coating formulation, small valleys in the tablet core are filled with coating, whereas coarse features of the tablet core are still visible on the final film-coated tablet. Moreover, the impact of the tablet core roughness on the coating thickness is analyzed by correlating the tablet core profile and the coating thickness map. The presented measurement method and processing could be in the future transferred to in-line OCT measurements, to investigate core and coating roughness during the production of film-coated tablets. Copyright © 2017. Published by Elsevier B.V.

Network analyses based on comprehensive molecular interaction maps reveal robust control structures in yeast stress response pathways

PubMed Central

Kawakami, Eiryo; Singh, Vivek K; Matsubara, Kazuko; Ishii, Takashi; Matsuoka, Yukiko; Hase, Takeshi; Kulkarni, Priya; Siddiqui, Kenaz; Kodilkar, Janhavi; Danve, Nitisha; Subramanian, Indhupriya; Katoh, Manami; Shimizu-Yoshida, Yuki; Ghosh, Samik; Jere, Abhay; Kitano, Hiroaki

2016-01-01

Cellular stress responses require exquisite coordination between intracellular signaling molecules to integrate multiple stimuli and actuate specific cellular behaviors. Deciphering the web of complex interactions underlying stress responses is a key challenge in understanding robust biological systems and has the potential to lead to the discovery of targeted therapeutics for diseases triggered by dysregulation of stress response pathways. We constructed large-scale molecular interaction maps of six major stress response pathways in Saccharomyces cerevisiae (baker’s or budding yeast). Biological findings from over 900 publications were converted into standardized graphical formats and integrated into a common framework. The maps are posted at http://www.yeast-maps.org/yeast-stress-response/ for browse and curation by the research community. On the basis of these maps, we undertook systematic analyses to unravel the underlying architecture of the networks. A series of network analyses revealed that yeast stress response pathways are organized in bow–tie structures, which have been proposed as universal sub-systems for robust biological regulation. Furthermore, we demonstrated a potential role for complexes in stabilizing the conserved core molecules of bow–tie structures. Specifically, complex-mediated reversible reactions, identified by network motif analyses, appeared to have an important role in buffering the concentration and activity of these core molecules. We propose complex-mediated reactions as a key mechanism mediating robust regulation of the yeast stress response. Thus, our comprehensive molecular interaction maps provide not only an integrated knowledge base, but also a platform for systematic network analyses to elucidate the underlying architecture in complex biological systems. PMID:28725465

Highly correlated configuration interaction calculations on water with large orbital bases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Almora-Díaz, César X., E-mail: xalmora@fisica.unam.mx

2014-05-14

A priori selected configuration interaction (SCI) with truncation energy error [C. F. Bunge, J. Chem. Phys. 125, 014107 (2006)] and CI by parts [C. F. Bunge and R. Carbó-Dorca, J. Chem. Phys. 125, 014108 (2006)] are used to approximate the total nonrelativistic electronic ground state energy of water at fixed experimental geometry with CI up to sextuple excitations. Correlation-consistent polarized core-valence basis sets (cc-pCVnZ) up to sextuple zeta and augmented correlation-consistent polarized core-valence basis sets (aug-cc-pCVnZ) up to quintuple zeta quality are employed. Truncation energy errors range between less than 1 μhartree, and 100 μhartree for the largest orbital set. Coupledmore » cluster CCSD and CCSD(T) calculations are also obtained for comparison. Our best upper bound, −76.4343 hartree, obtained by SCI with up to sextuple excitations with a cc-pCV6Z basis recovers more than 98.8% of the correlation energy of the system, and it is only about 3 kcal/mol above the “experimental” value. Despite that the present energy upper bounds are far below all previous ones, comparatively large dispersion errors in the determination of the extrapolated energies to the complete basis set do not allow to determine a reliable estimation of the full CI energy with an accuracy better than 0.6 mhartree (0.4 kcal/mol)« less

Genetic education and the challenge of genomic medicine: development of core competences to support preparation of health professionals in Europe

PubMed Central

Skirton, Heather; Lewis, Celine; Kent, Alastair; Coviello, Domenico A

2010-01-01

The use of genetics and genomics within a wide range of health-care settings requires health professionals to develop expertise to practise appropriately. There is a need for a common minimum standard of competence in genetics for health professionals in Europe but because of differences in professional education and regulation between European countries, setting curricula may not be practical. Core competences are used as a basis for health professional education in many fields and settings. An Expert Group working under the auspices of the EuroGentest project and European Society of Human Genetics Education Committee agreed that a pragmatic solution to the need to establish common standards for education and practice in genetic health care was to agree to a set of core competences that could apply across Europe. These were agreed through an exhaustive process of consultation with relevant health professionals and patient groups. Sets of competences for practitioners working in primary, secondary and tertiary care have been agreed and were approved by the European Society of Human Genetics. The competences provide an appropriate framework for genetics education of health professionals across national boundaries, and the suggested learning outcomes are available to guide development of curricula that are appropriate to the national context, educational system and health-care setting of the professional involved. Collaboration between individuals from many European countries and professions has resulted in an adaptable framework for both pre-registration and continuing professional education. This competence framework has the potential to improve the quality of genetic health care for patients globally. PMID:20442748

Theory of K-edge resonant inelastic x-ray scattering and its application for La0.5Sr1.5MnO4

NASA Astrophysics Data System (ADS)

Seman, T. F.; Liu, X.; Hill, J. P.; van Veenendaal, M.; Ahn, K. H.

2013-03-01

We present a formula based on tight-binding approach for the calculation of K-edge resonant inelastic x-ray scattering spectrum for transition metal oxides, by extending the previous result [K. H. Ahn, A. J. Fedro, and M. van Veenendaal, Phys. Rev. B 79, 045103 (2009).] to include explicit momentum dependence and a basis with multiple core hole sites. We apply this formula to layered charge, orbital, and spin ordered manganites, La0.5Sr1.5MnO4. The K-edge RIXS spectrum is found not periodic with respect to the actual reciprocal lattice, but approximately periodic with respect to the reciprocal lattice for the hypothetical unit cell with one core hole site. With experimental strcuture and reasonable tight-binding parameters, we obtain good agreement with experimental data, in particular, with regards to the large variation of the intensity with momentum. We find that the screening in La0.5Sr1.5MnO4 is highly localized around the core hole site and demonstrate the potential of K-edge RIXS as a probe for the screening dynamics in materials. Work supported by US.DOE Contr. DE-AC02-98CH10886 (X.L.,J.H.), US.DOE Award DE-FG02-03ER46097 (M.v.V.), CMCSN under Grants DE-FG02-08ER46540 & DE-SC0007091 (T.S.,K.A.,M.v.V.), Argonne XSD Visitor Prog.(K.A.), US.DOE Contr. DE-AC02-06CH11357 (X.L.,J.H).

Genetic education and the challenge of genomic medicine: development of core competences to support preparation of health professionals in Europe.

PubMed

Skirton, Heather; Lewis, Celine; Kent, Alastair; Coviello, Domenico A

2010-09-01

The use of genetics and genomics within a wide range of health-care settings requires health professionals to develop expertise to practise appropriately. There is a need for a common minimum standard of competence in genetics for health professionals in Europe but because of differences in professional education and regulation between European countries, setting curricula may not be practical. Core competences are used as a basis for health professional education in many fields and settings. An Expert Group working under the auspices of the EuroGentest project and European Society of Human Genetics Education Committee agreed that a pragmatic solution to the need to establish common standards for education and practice in genetic health care was to agree to a set of core competences that could apply across Europe. These were agreed through an exhaustive process of consultation with relevant health professionals and patient groups. Sets of competences for practitioners working in primary, secondary and tertiary care have been agreed and were approved by the European Society of Human Genetics. The competences provide an appropriate framework for genetics education of health professionals across national boundaries, and the suggested learning outcomes are available to guide development of curricula that are appropriate to the national context, educational system and health-care setting of the professional involved. Collaboration between individuals from many European countries and professions has resulted in an adaptable framework for both pre-registration and continuing professional education. This competence framework has the potential to improve the quality of genetic health care for patients globally.

Illegal "no prescription" internet access to narrow therapeutic index drugs.

PubMed

Liang, Bryan A; Mackey, Tim K; Lovett, Kimberly M

2013-05-01

Narrow therapeutic index (NTI) drugs, because of proximity of therapeutic amounts to toxic amounts, require close professional oversight, particularly when switching formulations. However, safe use may be compromised by unsupervised switching through access to online "no prescription" Web sites. We assessed no prescription online availability of NTI drugs, using an academically published list (core NTI drugs). Using the Google search term "buy DRUG no prescription," we reviewed the first 5 search result pages for marketing of no prescription NTI drugs. We further assessed if National Association of Boards of Pharmacy (NABP) Not Recommended vendors were marketing NTI drugs. Searches were conducted from November 3, 2012 to January 3, 2013. For core NTI drugs, we found 13 of 14 NTI drugs (92%) marketed as available without prescription, all from NABP Not Recommended vendors. On the basis of these initial findings, we expanded our core list to 12 additional NTI drugs; 11 of 12 of these drugs (92%) were available from no prescription Web sites. Overall, 24 of 26 NTI drugs (92%) were illegally marketed as available online without the need for a prescription. Suspect online NTI drug access from no prescription vendors represents a significant patient safety risk because of potential patient drug switching and risk of counterfeit versions. Further, state health care exchanges with coverage limitations may drive patients to seek formulations online. Food and Drug Administration harmonization with tighter international NTI drug standards should be considered, and aggressive action against suspect online marketers should be a regulatory and public health priority. Copyright © 2013 Elsevier HS Journals, Inc. All rights reserved.

Hepatitis C virus core protein targets 4E-BP1 expression and phosphorylation and potentiates Myc-induced liver carcinogenesis in transgenic mice.

PubMed

Abdallah, Cosette; Lejamtel, Charlène; Benzoubir, Nassima; Battaglia, Serena; Sidahmed-Adrar, Nazha; Desterke, Christophe; Lemasson, Matthieu; Rosenberg, Arielle R; Samuel, Didier; Bréchot, Christian; Pflieger, Delphine; Le Naour, François; Bourgeade, Marie-Françoise

2017-08-22

Hepatitis C virus (HCV) is a leading cause of liver diseases including the development of hepatocellular carcinoma (HCC). Particularly, core protein has been involved in HCV-related liver pathologies. However, the impact of HCV core on signaling pathways supporting the genesis of HCC remains largely elusive. To decipher the host cell signaling pathways involved in the oncogenic potential of HCV core, a global quantitative phosphoproteomic approach was carried out. This study shed light on novel differentially phosphorylated proteins, in particular several components involved in translation. Among the eukaryotic initiation factors that govern the translational machinery, 4E-BP1 represents a master regulator of protein synthesis that is associated with the development and progression of cancers due to its ability to increase protein expression of oncogenic pathways. Enhanced levels of 4E-BP1 in non-modified and phosphorylated forms were validated in human hepatoma cells and in mouse primary hepatocytes expressing HCV core, in the livers of HCV core transgenic mice as well as in HCV-infected human primary hepatocytes. The contribution of HCV core in carcinogenesis and the status of 4E-BP1 expression and phosphorylation were studied in HCV core/Myc double transgenic mice. HCV core increased the levels of 4E-BP1 expression and phosphorylation and significantly accelerated the onset of Myc-induced tumorigenesis in these double transgenic mice. These results reveal a novel function of HCV core in liver carcinogenesis potentiation. They position 4E-BP1 as a tumor-specific target of HCV core and support the involvement of the 4E-BP1/eIF4E axis in hepatocarcinogenesis.

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

NASA Astrophysics Data System (ADS)

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

2016-10-01

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

An Examination of the Efficacy of a Multitiered Intervention on Early Reading Outcomes for First Grade Students at Risk for Reading Difficulties.

PubMed

Fien, Hank; Smith, Jean Louise M; Smolkowski, Keith; Baker, Scott K; Nelson, Nancy J; Chaparro, Erin

2015-01-01

This article presents findings of an efficacy trial examining the effect of a multitiered instruction and intervention model on first grade at-risk students' reading outcomes. Schools (N = 16) were randomly assigned to the treatment or control condition. In the fall of Grade 1, students were assigned to an instructional tier on the basis of Stanford Achievement Test-10th Edition scores (31st percentile and above = Tier 1; from the 10th to the 30th percentile = Tier 2). In both conditions, students identified as at risk (i.e., Tier 2; n = 267) received 90 min of whole group instruction (Tier 1) and an additional 30 min of daily small group intervention (Tier 2). In the treatment condition, teachers were trained to enhance core reading instruction by making instruction more explicit and increasing practice opportunities for students in Tier 1. In addition, at-risk readers were provided an additional 30-min daily small group intervention with content that was highly aligned with the Tier 1 core reading program. Results indicate significant, positive effects of the intervention on students' decoding and first semester fluent reading and potentially positive effects on reading comprehension and total reading achievement. © Hammill Institute on Disabilities 2014.

Merocyclophanes C and D from the Cultured Freshwater Cyanobacterium Nostoc sp. (UIC 10110).

PubMed

May, Daniel S; Chen, Wei-Lun; Lantvit, Daniel D; Zhang, Xiaoli; Krunic, Aleksej; Burdette, Joanna E; Eustaquio, Alessandra; Orjala, Jimmy

2017-04-28

Merocyclophanes C and D (1 and 2) were isolated from the cell extract of the cultured cyanobacterium UIC 10110. The structures were determined by one-dimensional nuclear magnetic resonance (NMR) and high-resolution electrospray ionization mass spectrometry and confirmed by 2D NMR techniques. The absolute configurations were determined using electronic circular dichroism spectroscopy. Merocyclophanes C and D represent the first known analogues of the merocyclophane core structure, a recently discovered scaffold of [7,7] paracyclophanes characterized by an α-branched methyl at C-1/C-14; 1 and 2 showed antiproliferative activity against the MDA-MB-435 cell line with IC 50 values of 1.6 and 0.9 μM, respectively. Partial 16S analysis determined UIC 10110 to be a Nostoc sp., and it was found to clade with UIC 10062 Nostoc sp., the only other strain known to produce merocyclophanes. The genome of UIC 10110 was sequenced, and a biosynthetic gene cluster was identified that is proposed to encode type I and type III polyketide synthases that are potentially responsible for production of the merocyclophanes; however, further experiments will be required to verify the true function of the gene cluster. The gene cluster provides a genetic basis for the observed structural differences of the [7,7] paracyclophane core structures.

Towards an understanding of the attributes of simulation that enable learning in undergraduate nurse education: A grounded theory study.

PubMed

Bland, Andrew J; Tobbell, Jane

2016-09-01

Simulation has become an established feature of nurse education yet little is understood about the mechanisms that lead to learning. To explore the attributes of simulation-based education that enable student learning in undergraduate nurse education. Final year students drawn from one UK University (n=46) participated in a grounded theory study. First, nonparticipant observation and video recording of student activity was undertaken. Following initial analysis, recordings and observations were deconstructed during focus group interviews that enabled both the researcher and participants to unpack meaning. Lastly emergent findings were verified with final year students drawn from a second UK University (n=6). A staged approach to learning emerged from engagement in simulation. This began with initial hesitation as students moved through nonlinear stages to making connections and thinking like a nurse. Core findings suggest that simulation enables curiosity and intellect (main concern) through doing (core category) and interaction with others identified as social collaboration (category). This study offers a theoretical basis for understanding simulation-based education and integration of strategies that maximise the potential for learning. Additionally it offers direction for further research, particularly with regards to how the application of theory to practice is accelerated through learning by doing and working collaboratively. Copyright © 2016 Elsevier Ltd. All rights reserved.

A Robust and Fast Method to Compute Shallow States without Adjustable Parameters: Simulations for a Silicon-Based Qubit

NASA Astrophysics Data System (ADS)

Debernardi, Alberto; Fanciulli, Marco

Within the framework of the envelope function approximation we have computed - without adjustable parameters and with a reduced computational effort due to analytical expression of relevant Hamiltonian terms - the energy levels of the shallow P impurity in silicon and the hyperfine and superhyperfine splitting of the ground state. We have studied the dependence of these quantities on the applied external electric field along the [001] direction. Our results reproduce correctly the experimental splitting of the impurity ground states detected at zero electric field and provide reliable predictions for values of the field where experimental data are lacking. Further, we have studied the effect of confinement of a shallow state of a P atom at the center of a spherical Si-nanocrystal embedded in a SiO2 matrix. In our simulations the valley-orbit interaction of a realistically screened Coulomb potential and of the core potential are included exactly, within the numerical accuracy due to the use of a finite basis set, while band-anisotropy effects are taken into account within the effective-mass approximation.

Theoretical studies of the electronic spectrum of tellurium monosulfide.

PubMed

Chattopadhyaya, Surya; Nath, Abhijit; Das, Kalyan Kumar

2013-08-01

Ab initio based multireference singles and doubles configuration interaction (MRDCI) study including spin-orbit coupling is carried out to explore the electronic structure and spectroscopic properties of tellurium monosulfide (TeS) molecule by employing relativistic effective core potentials (RECP) and suitable Gaussian basis sets of the constituent atoms. Potential energy curves correlating with the lowest and second dissociation limit are constructed and spectroscopic constants (T(e), r(e), and ω(e)) of several low-lying bound Λ-S electronic states up to 3.68 eV of energy are computed. The binding energies and electric dipole moments (μ(e)) of the ground and the low-lying excited Λ-S states are also computed. The effects of the spin-orbit coupling on the electronic spectrum of the species are studied in details and compared with the available data. The transition probabilities of some dipole-allowed and spin-forbidden transitions are computed and radiative lifetimes of some excited states at lowest vibrational level are estimated from the transition probability data. Copyright © 2013 Elsevier B.V. All rights reserved.

High-level theoretical rovibrational spectroscopy beyond fc-CCSD(T): The C3 molecule.

PubMed

Schröder, Benjamin; Sebald, Peter

2016-01-28

An accurate local (near-equilibrium) potential energy surface (PES) is reported for the C3 molecule in its electronic ground state (X̃(1)Σg (+)). Special care has been taken in the convergence of the potential relative to high-order correlation effects, core-valence correlation, basis set size, and scalar relativity. Based on the aforementioned PES, several rovibrational states of all (12)C and (13)C substituted isotopologues have been investigated, and spectroscopic parameters based on term energies up to J = 30 have been calculated. Available experimental vibrational term energies are reproduced to better than 1 cm(-1) and rotational constants show relative errors of not more than 0.01%. The equilibrium bond length has been determined in a mixed experimental/theoretical approach to be 1.294 07(10) Å in excellent agreement with the ab initio composite value of 1.293 97 Å. Theoretical band intensities based on a newly developed electric dipole moment function also suggest that the infrared active (1, 1(1), 0)←(0, 0(0), 0) combination band might be observable by high-resolution spectroscopy.

A theoretical study of the photoinduced desorption of I — from a CF3I dimer

NASA Astrophysics Data System (ADS)

Tossell, J. A.

1997-04-01

Ab initio SCF-MO calculations using effective core-potential basis sets are employed to evaluate ionization potentials and electron affinities for CF3I and the geometries and energies of the singlet and triplet states of the CF3I dimer. The calculated geometry of the single state of the dimer is in qualitative agreement with the experimental geometry for condensed phase CF3I. The calculated energy for vertical excitation from the singlet to the triplet state is 4.1 eV at the Hartree-Fock level and 4.5 eV after incorporation of correlation at the Moller-Plesset 2nd-order level, consistent with excitation by 193 nm (6.4 eV) light. The equilibrium geometry of the triplet consists essentially of a CF3I+, CF3I- ion pair, in which the Csbnd I bond distance in the anionic component has increased to 5.5Å, compared with 2.1Åin the neutral molecule. The calculated binding energy of the triplet ion pair is about 4 eV.

REVIEWS OF TOPICAL PROBLEMS: "Magnetized" black holes

NASA Astrophysics Data System (ADS)

Aliev, A. N.; Gal'tsov, D. V.

1989-01-01

Physical aspects of the theory of black holes in an external electromagnetic field are reviewed. The "magnetized" black hole model is currently widely discussed in astrophysics because it provides a basis for the explanation of the high energy activity of galactic cores and quasars. The particular feature of this model is that it predicts unusual "gravimagnetic" phenomena that arise as a result of a natural combination of effects in electrodynamics and gravitation, namely, the appearance of an inductive potential difference during the rotation of a black hole in a magnetic field, the drift of a black hole in an external electromagnetic field, the change in the chemical potential of the event horizon, the creation of an effective ergosphere of a black hole in a magnetic field, and so on. Questions relating to the description of electromagnetic fields in Kerr space-time are examined, including their influence on the space-time metric, the interaction between a rotating charged black hole and an external electromagnetic field, the motion of charged particles near "magnetized" black holes, including their spontaneous and stimulated emission, and the influence of magnetic fields on quantum-mechanical processes in black holes.

Electronic Structure and Bonding in Transition Metal Inorganic and Organometallic Complexes: New Basis Sets, Linear Semibridging Carbonyls and Thiocarbonyls, and Oxidative Addition of Molecular Hydrogen to Square - Iridium Complexes.

NASA Astrophysics Data System (ADS)

Sargent, Andrew Landman

Approximate molecular orbital and ab initio quantum chemical techniques are used to investigate the electronic structure, bonding and reactivity of several transition metal inorganic and organometallic complexes. Modest-sized basis sets are developed for the second-row transition metal atoms and are designed for use in geometry optimizations of inorganic and organometallic complexes incorporating these atoms. The basis sets produce optimized equilibrium geometries which are slightly better than those produced with standard 3-21G basis sets, and which are significantly better than those produced with effective core potential basis sets. Linear semibridging carbonyl ligands in heterobimetallic complexes which contain a coordinatively unsaturated late transition metal center are found to accept electron density from, rather than donate electron density to, these centers. Only when the secondary metal center is a coordinatively unsaturated early transition metal center does the semibridging ligand donate electron density to this center. Large holes in the d shell around the metal center are more prominent and prevalent in early than in late transition metal centers, and the importance of filling in these holes outweighs the importance of mitigating the charge imbalance due to the dative metal-metal interaction. Semibridging thiocarbonyl ligands are more effective donors of electron density than the carbonyl ligands since the occupied donor orbitals of pi symmetry are higher in energy. The stereoselectivity of H_2 addition to d^8 square-planar transition metal complexes is controlled by the interactions between the ligands in the plane of addition and the concentrations of electronic charge around the metal center as the complex evolves from a four-coordinate to a six-coordinate species. Electron -withdrawing ligands help stabilize the five-coordinate species while strong electron donor ligands contribute only to the destabilizing repulsive interactions. The relative thermodynamic stabilities of the final complexes can be predicted based on the relative orientations of the strongest sigma-donor ligands.

Carbon-Hydrogen Bond Activation in Hydridotris(pyrazolyl)borate Platinum(IV) Complexes:  Comparison of Density Functionals, Basis Sets, and Bonding Patterns.

PubMed

Vastine, Benjamin Alan; Webster, Charles Edwin; Hall, Michael B

2007-11-01

The reaction mechanism for the cycle beginning with the reductive elimination (RE) of methane from κ(3)-TpPt(IV)(CH3)2H (1) (Tp = hydridotris(pyrazolyl)borate) and subsequent oxidative addition (OA) of benzene to form finally κ(3)-TpPt(IV)(Ph)2H (19) was investigated by density functional theory (DFT). Two mechanistic steps are of particular interest, namely the barrier to C-H coupling (barrier 1 - Ba1) and the barrier to methane release (barrier 2 - Ba2). For 31 density functionals, the calculated values for Ba1 and Ba2 were benchmarked against the experimentally reported values of 26 (Ba1) and 35 (Ba2) kcal·mol(-1), respectively. Specifically, the values for Ba1 and Ba2, calculated at the B3LYP/double-ζ plus polarization level of theory, are 24.6 and 34.3 kcal·mol(-1), respectively. Overall, the best performing functional was BPW91 where the mae associated with the calculated values of the two barriers is 0.68 kcal·mol(-1). The calculated B3LYP values of Ba1 ranged between 20 and 26 kcal·mol(-1) for 12 effective core potential basis sets for platinum and 29 all-electron basis sets for the first row elements. Polarization functions for the first row elements were important for accurate values, but the addition of diffuse functions to non-hydrogen (+) and hydrogen atoms (++) had little effect on the calculated values. Basis set saturation was achieved with APNO basis sets utilized for first-row atoms. Bader's "Atoms in Molecules" was used to analyze the electron density of several complexes, and the electron density at the Pt-Nax bond critical point (trans to the active site for C-H coupling) varied over a wider range than any of the other Pt-N bonds.

Correlation consistent basis sets for lanthanides: The atoms La–Lu

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Qing; Peterson, Kirk A., E-mail: kipeters@wsu.edu

Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples,more » CCSD(T), level of theory, including effects of correlation down through the 4s electrons. Spin-orbit coupling is treated at the 2-component HF level. After extrapolation to the CBS limit, the average errors with respect to experiment were just 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively, compared to the average experimental uncertainties of 0.03, 1.78, and 2.65 kcal/mol, respectively. The new basis sets are also used in CCSD(T) benchmark calculations of the equilibrium geometries, atomization energies, and heats of formation for Gd{sub 2}, GdF, and GdF{sub 3}. Except for the equilibrium geometry and harmonic frequency of GdF, which are accurately known from experiment, all other calculated quantities represent significant improvements compared to the existing experimental quantities. With estimated uncertainties of about ±3 kcal/mol, the 0 K atomization energies (298 K heats of formation) are calculated to be (all in kcal/mol): 33.2 (160.1) for Gd{sub 2}, 151.7 (−36.6) for GdF, and 447.1 (−295.2) for GdF{sub 3}.« less

Harmonising data collection from osteoarthritis studies to enable stratification: recommendations on core data collection from an Arthritis Research UK clinical studies group

PubMed Central

Corp, Nadia; Watt, Fiona E.; Felson, David T.; O’Neill, Terence W.; Holt, Cathy A.; Jones, Richard K.; Conaghan, Philip G.; Arden, Nigel K.

2016-01-01

Objective. Treatment of OA by stratifying for commonly used and novel therapies will likely improve the range of effective therapy options and their rational deployment in this undertreated, chronic disease. In order to develop appropriate datasets for conducting post hoc analyses to inform approaches to stratification for OA, our aim was to develop recommendations on the minimum data that should be recorded at baseline in all future OA interventional and observational studies. Methods. An Arthritis Research UK study group comprised of 32 experts used a Delphi-style approach supported by a literature review of systematic reviews to come to a consensus on core data collection for OA studies. Results. Thirty-five systematic reviews were used as the basis for the consensus group discussion. For studies with a primary structural endpoint, core domains for collection were defined as BMI, age, gender, racial origin, comorbidities, baseline OA pain, pain in other joints and occupation. In addition to the items generalizable to all anatomical sites, joint-specific domains included radiographic measures, surgical history and anatomical factors, including alignment. To demonstrate clinical relevance for symptom studies, the collection of mental health score, self-efficacy and depression scales were advised in addition to the above. Conclusions. Currently it is not possible to stratify patients with OA into therapeutic groups. A list of core and optional data to be collected in all OA interventional and observational studies was developed, providing a basis for future analyses to identify predictors of progression or response to treatment. PMID:27084310

Ab initio many-body perturbation theory and no-core shell model

NASA Astrophysics Data System (ADS)

Hu, B. S.; Wu, Q.; Xu, F. R.

2017-10-01

In many-body perturbation theory (MBPT) we always introduce a parameter N shell to measure the maximal allowed major harmonic-oscillator (HO) shells for the single-particle basis, while the no-core shell model (NCSM) uses N maxℏΩ HO excitation truncation above the lowest HO configuration for the many-body basis. It is worth comparing the two different methods. Starting from “bare” and Okubo-Lee-Suzuki renormalized modern nucleon-nucleon interactions, NNLOopt and JISP16, we show that MBPT within Hartree-Fock bases is in reasonable agreement with NCSM within harmonic oscillator bases for 4He and 16O in “close” model space. In addition, we compare the results using “bare” force with the Okubo-Lee-Suzuki renormalized force. Supported by National Key Basic Research Program of China (2013CB834402), National Natural Science Foundation of China (11235001, 11320101004, 11575007) and the CUSTIPEN (China-U.S. Theory Institute for Physics with Exotic Nuclei) funded by the U.S. Department of Energy, Office of Science (DE-SC0009971)

Exploring the effect of band alignment and surface states on photoinduced electron transfer from CuInS2/CdS core/shell quantum dots to TiO2 electrodes.

PubMed

Sun, Mingye; Zhu, Dehua; Ji, Wenyu; Jing, Pengtao; Wang, Xiuying; Xiang, Weidong; Zhao, Jialong

2013-12-11

Photoinduced electron transfer (ET) processes from CuInS2/CdS core/shell quantum dots (QDs) with different core sizes and shell thicknesses to TiO2 electrodes were investigated by time-resolved photoluminescence (PL) spectroscopy. The ET rates and efficiencies from CuInS2/CdS QDs to TiO2 were superior to those of CuInS2/ZnS QDs. An enhanced ET efficiency was surprisingly observed for 2.0 nm CuInS2 core QDs after growth of the CdS shell. On the basis of the experimental and theoretical analysis, the improved performances of CuInS2/CdS QDs were attributed to the passivation of nonradiative traps by overcoating shell and enhanced delocalization of electron wave function from core to CdS shell due to lower conduction band offset. These results indicated that the electron distribution regulated by the band alignment between core and shell of QDs and the passivation of surface defect states could improve ET performance between donor and acceptor.

Proliferation resistance of small modular reactors fuels

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polidoro, F.; Parozzi, F.; Fassnacht, F.

2013-07-01

In this paper the proliferation resistance of different types of Small Modular Reactors (SMRs) has been examined and classified with criteria available in the literature. In the first part of the study, the level of proliferation attractiveness of traditional low-enriched UO{sub 2} and MOX fuels to be used in SMRs based on pressurized water technology has been analyzed. On the basis of numerical simulations both cores show significant proliferation risks. Although the MOX core is less proliferation prone in comparison to the UO{sub 2} core, it still can be highly attractive for diversion or undeclared production of nuclear material. Inmore » the second part of the paper, calculations to assess the proliferation attractiveness of fuel in typical small sodium cooled fast reactor show that proliferation risks from spent fuel cannot be neglected. The core contains a highly attractive plutonium composition during the whole life cycle. Despite some aspects of the design like the sealed core that enables easy detection of unauthorized withdrawal of fissile material and enhances proliferation resistance, in case of open Non-Proliferation Treaty break-out, weapon-grade plutonium in sufficient quantities could be extracted from the reactor core.« less

How to apply the ICF and ICF core sets for low back pain.

PubMed

Stier-Jarmer, Marita; Cieza, Alarcos; Borchers, Michael; Stucki, Gerold

2009-01-01

To introduce the International Classification of Functioning, Disability and Health (ICF) as conceptual model and classification and the ICF Core Sets as a way to specify functioning for a specific health condition such as Low Back Pain, and to illustrate the application of the ICF and ICF Core Sets in the context of clinical practice, the planning and reporting of studies and the comparison of health status measures. A decision-making and consensus process was performed to develop the ICF Core Sets for Low Back Pain, the linking procedure was applied as basis for the content comparison of health-status measures and the Rehab-Cycle was used to exemplify the application of the ICE and ICF Core Sets in clinical practice. Two different ICF Core Sets, namely, a comprehensive and a brief, are presented, three different health-status measures were linked to the ICF and compared and a case example of a patient with Low back Pain was described based on the Rehab-Cycle. The ICF is a promising new framework and classification to assess the impact of Low Back Pain. The ICF and practical tools, such as the ICF Core Sets for Low Back Pain, are useful for clinical practice, outcome and rehabilitation research, education, health statistics, and regulation.

Core thermal response and hydrogen generation of the N Reactor hydrogen mitigation design basis accident

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, M.D.; Lombardo, N.J.; Heard, F.J.

1988-04-01

Calculations were performed to determine core heatup, core damage, and subsequent hydrogen production of a hypothetical loss-of-cooling accident at the Department of Energy's N Reactor. The thermal transient response of the reactor core was solved using the TRUMP-BD computer program. Estimates of whole-core thermal damage and hydrogen production were made by weighting the results of multiple half-length pressure tube simulations at various power levels. The Baker-Just and Wilson parabolic rate equations for the metal-water chemical reactions modeled the key phenomena of chemical energy and hydrogen evolution. Unlimited steam was assumed available for continuous oxidation of exposed Zircaloy-2 surfaces and formore » uranium metal with fuel cladding beyond the failure temperature (1038 C). Intact fuel geometry was modeled. Maximum fuel temperatures (1181 C) in the cooled central regions of the core were predicted to occur one-half hour into the accident scenario. Maximum fuel temperatures of 1447 C occurred in the core GSCS-regions at the end of the 10-h transient. After 10-h 26% of the fuel inventory was predicted to have failed. Peak hydrogen evolution equaled 42 g/s, while 10-h integrated hydrogen evolution equaled 167 kg. 12 refs., 12 figs., 2 tabs.« less

Cholesky-decomposed density MP2 with density fitting: Accurate MP2 and double-hybrid DFT energies for large systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maurer, Simon A.; Clin, Lucien; Ochsenfeld, Christian, E-mail: christian.ochsenfeld@uni-muenchen.de

2014-06-14

Our recently developed QQR-type integral screening is introduced in our Cholesky-decomposed pseudo-densities Møller-Plesset perturbation theory of second order (CDD-MP2) method. We use the resolution-of-the-identity (RI) approximation in combination with efficient integral transformations employing sparse matrix multiplications. The RI-CDD-MP2 method shows an asymptotic cubic scaling behavior with system size and a small prefactor that results in an early crossover to conventional methods for both small and large basis sets. We also explore the use of local fitting approximations which allow to further reduce the scaling behavior for very large systems. The reliability of our method is demonstrated on test sets formore » interaction and reaction energies of medium sized systems and on a diverse selection from our own benchmark set for total energies of larger systems. Timings on DNA systems show that fast calculations for systems with more than 500 atoms are feasible using a single processor core. Parallelization extends the range of accessible system sizes on one computing node with multiple cores to more than 1000 atoms in a double-zeta basis and more than 500 atoms in a triple-zeta basis.« less

Tank 241-AP-105, cores 208, 209 and 210, analytical results for the final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nuzum, J.L.

1997-10-24

This document is the final laboratory report for Tank 241-AP-105. Push mode core segments were removed from Risers 24 and 28 between July 2, 1997, and July 14, 1997. Segments were received and extruded at 222-S Laboratory. Analyses were performed in accordance with Tank 241-AP-105 Push Mode Core Sampling and Analysis Plan (TSAP) (Hu, 1997) and Tank Safety Screening Data Quality Objective (DQO) (Dukelow, et al., 1995). None of the subsamples submitted for total alpha activity (AT), differential scanning calorimetry (DSC) analysis, or total organic carbon (TOC) analysis exceeded the notification limits as stated in TSAP and DQO. The statisticalmore » results of the 95% confidence interval on the mean calculations are provided by the Tank Waste Remediation Systems Technical Basis Group, and are not considered in this report. Appearance and Sample Handling Two cores, each consisting of four segments, were expected from Tank 241-AP-105. Three cores were sampled, and complete cores were not obtained. TSAP states core samples should be transported to the laboratory within three calendar days from the time each segment is removed from the tank. This requirement was not met for all cores. Attachment 1 illustrates subsamples generated in the laboratory for analysis and identifies their sources. This reference also relates tank farm identification numbers to their corresponding 222-S Laboratory sample numbers.« less

Antigenic potential of a highly conserved Neisseria meningitidis lipopolysaccharide inner core structure defined by chemical synthesis.

PubMed

Reinhardt, Anika; Yang, You; Claus, Heike; Pereira, Claney L; Cox, Andrew D; Vogel, Ulrich; Anish, Chakkumkal; Seeberger, Peter H

2015-01-22

Neisseria meningitidis is a leading cause of bacterial meningitis worldwide. We studied the potential of synthetic lipopolysaccharide (LPS) inner core structures as broadly protective antigens against N. meningitidis. Based on the specific reactivity of human serum antibodies to synthetic LPS cores, we selected a highly conserved LPS core tetrasaccharide as a promising antigen. This LPS inner core tetrasaccharide induced a robust IgG response in mice when formulated as an immunogenic glycoconjugate. Binding of raised mouse serum to a broad collection of N. meningitidis strains demonstrated the accessibility of the LPS core on viable bacteria. The distal trisaccharide was identified as the crucial epitope, whereas the proximal Kdo moiety was immunodominant and induced mainly nonprotective antibodies that are responsible for lack of functional protection in polyclonal serum. Our results identified key antigenic determinants of LPS core glycan and, hence, may aid the design of a broadly protective immunization against N. meningitidis. Copyright © 2015 Elsevier Ltd. All rights reserved.

Visualizing Earth's Core-Mantle Interactions using Nanoscale X-ray Tomography

NASA Astrophysics Data System (ADS)

Mao, W. L.; Wang, J.; Yang, W.; Hayter, J.; Pianetta, P.; Zhang, L.; Fei, Y.; Mao, H.; Hustoft, J. W.; Kohlstedt, D. L.

2010-12-01

Early-stage, core-mantle differentiation and core formation represent a pivotal geological event which defined the major geochemical signatures. However current hypotheses of the potential mechanism for core-mantle separation and interaction need more experimental input which has been awaiting technological breakthroughs. Nanoscale x-ray computed tomography (nanoXCT) within a laser-heated diamond anvil cell has exciting potential as a powerful 3D petrographic probe for non-destructive, nanoscale (<40nm) resolution of multiple minerals and amorphous phases (including melts) which are synthesized under the high pressure-temperature conditions found deep within the Earth and planetary interiors. Results from high pressure-temperature experiments which illustrate the potential for this technique will be presented. By extending measurements of the texture, shape, porosity, tortuosity, dihedral angle, and other characteristics of molten Fe-rich alloys in relation to silicates and oxides, along with the fracture systems of rocks under deformation by high pressure-temperature conditions, potential mechanisms of core formation can be tested. NanoXCT can also be used to investigate grain shape, intergrowth, orientation, and foliation -- as well as mineral chemistry and crystallography at core-mantle boundary conditions -- to understand whether shape-preferred orientation is a primary source of the observed seismic anisotropy in Earth’s D” layer and to determine the textures and shapes of the melt pockets and channels which would form putative partial melt which may exist in ultralow velocity zones.

Visual-Stratigraphic Dating of the GISP2 Ice Core: Basis, Reproducibility, and Application

NASA Technical Reports Server (NTRS)

Alley, R. B.; Shuman, C. A.; Meese, D. A.; Gow, A. J.; Taylor, K. C.; Cuffey, K. M.; Fitzpatrick, J. J.; Grootes, P. M.; Zielinski, G. A.; Ram, M.;

Anticorrosion Properties of Pigments based on Ferrite Coated Zinc Particles

NASA Astrophysics Data System (ADS)

Benda, P.; Kalendová, A.

The paper deals with a new anticorrosion pigment, synthesized on a core-shell basis. For its syntheses a starting substance is used that forms the lamellar shaped core; namely lamellar zinc. The cover of the core is represented by zinc oxide, which is in fact partly oxidized lamellar zinc core, and is created during the calcination of the pigment. The compound that forms the top layer of the core, a ferrite, is also formed during calcination. The formula for the prepared pigment is then defined as MexZn1-xFe2O4/Zn and the formula of thin ferrite layer is MexZn1-xFe2O4 (where Me = Ca, Mg). Due to its shape, this anticorrosion pigment includes another anticorrosion effect, the so called "barrier effect". The mechanisms of anticorrosion effect, corrosion efficiency and mechanical properties were investigated for epoxy-ester paint systems with 10%pigment volume concentration (PVC). Mechanical tests were performed to determine the adhesiveness and mechanical resistance of paints and accelerated corrosion tests were carried out to evaluate efficiency against chemical degradation factors.

Training infection control and hospital hygiene professionals in Europe, 2010: agreed core competencies among 33 European countries.

PubMed

Brusaferro, S; Cookson, B; Kalenic, S; Cooper, T; Fabry, J; Gallagher, R; Hartemann, P; Mannerquist, K; Popp, W; Privitera, G; Ruef, C; Viale, P; Coiz, F; Fabbro, E; Suetens, C; Varela Santos, C

2014-12-11

The harmonisation of training programmes for infection control and hospital hygiene (IC/HH) professionals in Europe is a requirement of the Council recommendation on patient safety. The European Centre for Disease Prevention and Control commissioned the 'Training Infection Control in Europe' project to develop a consensus on core competencies for IC/HH professionals in the European Union (EU). Core competencies were drafted on the basis of the Improving Patient Safety in Europe (IPSE) project's core curriculum (CC), evaluated by questionnaire and approved by National Representatives (NRs) for IC/HH training. NRs also re-assessed the status of IC/HH training in European countries in 2010 in comparison with the situation before the IPSE CC in 2006. The IPSE CC had been used to develop or update 28 of 51 IC/HH courses. Only 10 of 33 countries offered training and qualification for IC/HH doctors and nurses. The proposed core competencies are structured in four areas and 16 professional tasks at junior and senior level. They form a reference for standardisation of IC/HH professional competencies and support recognition of training initiatives.

On Geomagnetism and Paleomagnetism I

NASA Technical Reports Server (NTRS)

Voorhies, Coerte V.

2000-01-01

A partial description of Earth's broad scale, core-source magnetic field has been developed and tested three ways. The description features an expected, or mean, spatial magnetic power spectrum that is approximately inversely proportional to horizontal wavenumber atop Earth's core. This multipole spectrum describes a magnetic energy range; it is not steep enough for Gubbins' magnetic dissipation range. Temporal variations of core multipole powers about mean values are to be expected and are described statistically, via trial probability distribution functions, instead of deterministically, via trial solution of closed transport equations. The distributions considered here are closed and neither require nor prohibit magnetic isotropy. The description is therefore applicable to, and tested against, both dipole and low degree non-dipole fields. In Part 1, a physical basis for an expectation spectrum is developed and checked. The description is then combined with main field models of twentieth century satellite and surface geomagnetic field measurements to make testable predictions of the radius of Earth's core. The predicted core radius is 0.7% above the 3480 km seismological value. Partial descriptions of other planetary dipole fields are noted.

Case for a field-programmable gate array multicore hybrid machine for an image-processing application

NASA Astrophysics Data System (ADS)

Rakvic, Ryan N.; Ives, Robert W.; Lira, Javier; Molina, Carlos

2011-01-01

General purpose computer designers have recently begun adding cores to their processors in order to increase performance. For example, Intel has adopted a homogeneous quad-core processor as a base for general purpose computing. PlayStation3 (PS3) game consoles contain a multicore heterogeneous processor known as the Cell, which is designed to perform complex image processing algorithms at a high level. Can modern image-processing algorithms utilize these additional cores? On the other hand, modern advancements in configurable hardware, most notably field-programmable gate arrays (FPGAs) have created an interesting question for general purpose computer designers. Is there a reason to combine FPGAs with multicore processors to create an FPGA multicore hybrid general purpose computer? Iris matching, a repeatedly executed portion of a modern iris-recognition algorithm, is parallelized on an Intel-based homogeneous multicore Xeon system, a heterogeneous multicore Cell system, and an FPGA multicore hybrid system. Surprisingly, the cheaper PS3 slightly outperforms the Intel-based multicore on a core-for-core basis. However, both multicore systems are beaten by the FPGA multicore hybrid system by >50%.

Visual-stratigraphic dating of the GISP2 ice core: Basis, reproducibility, and application

NASA Astrophysics Data System (ADS)

Alley, R. B.; Shuman, C. A.; Meese, D. A.; Gow, A. J.; Taylor, K. C.; Cuffey, K. M.; Fitzpatrick, J. J.; Grootes, P. M.; Zielinski, G. A.; Ram, M.; Spinelli, G.; Elder, B.

1997-11-01

Annual layers are visible in the Greenland Ice Sheet Project 2 ice core from central Greenland, allowing rapid dating of the core. Changes in bubble and grain structure caused by near-surface, primarily summertime formation of hoar complexes provide the main visible annual marker in the Holocene, and changes in "cloudiness" of the ice correlated with dustiness mark Wisconsinan annual cycles; both markers are evident and have been intercalibrated in early Holocene ice. Layer counts are reproducible between different workers and for one worker at different times, with 1% error over century-length times in the Holocene. Reproducibility is typically 5% in Wisconsinan ice-age ice and decreases with increasing age and depth. Cumulative ages from visible stratigraphy are not significantly different from independent ages of prominent events for ice older than the historical record and younger than approximately 50,000 years. Visible observations are not greatly degraded by "brittle ice" or many other core-quality problems, allowing construction of long, consistently sampled time series. High accuracy requires careful study of the core by dedicated observers.

Detectability and Uncertainties of the Supernova Relic Neutrino Background

NASA Astrophysics Data System (ADS)

Nakazato, Ken'ichiro; Mochida, Eri; Niino, Yuu; Suzuki, Hideyuki

The spectrum of the supernova relic neutrino (SRN) background from past stellar core collapses is calculated and its detectability at SK-Gd (Super-Kamiokande experiment with gadolinium-loaded water) is investigated. Several uncertainties on the flux of SRNs are considered. The core collapse rate at each redshift depends on the cosmic star formation rate, initial mass function and mass range of progenitors that end with a core collapse. The shock revival time is introduced as a parameter that should depend on the still unknown explosion mechanism of core collapse supernovae. Furthermore, since the neutrino luminosity of black-hole-forming failed supernovae is higher than that of ordinary supernovae, their contribution to SRNs is quantitatively estimated. Assuming the mass and metallicity ranges of their progenitors, the redshift dependence of the black hole formation rate is considered on the basis of the metallicity evolution of galaxies. As a result, it is found that the expected event rate of SRNs is comparable with other backgrounds at SK-Gd. Therefore, the required observation time to detect SRNs at SK-Gd depends strongly on the core collapse rate and it is 10-300 years.

38 CFR 21.6140 - Evaluation and improvement of rehabilitation potential.

Code of Federal Regulations, 2010 CFR

2010-07-01

... basis for planning: (i) A program of services and assistance to improve the veteran's potential for.... The duration of services needed to improve rehabilitation potential, furnished on a full-time basis... total program, may not exceed 9 months. If these services are furnished on a less than full-time basis...

Study of an amorphous alloy core transformer

NASA Astrophysics Data System (ADS)

Nafalski, A.; Frost, D. C.

1994-05-01

Amorphous core transformers (ACT) have become a technological and commercial reality and there are an estimated 400,000 units installed worldwide [1]. Their applications reflect changes in buying practices, where the efficiency evaluation is an important factor in the purchasing decision for distribution transformers. Use of the total ownership cost (TOC) concept facilities the selection of a transformer on the basis of its performance. This concept is used in this paper to investigate the feasibility of applying a distribution ACT in Western Australian (WA). A 10 kVA ACT, evaluated by the TOC method, was compared with a traditional silicon iron core transformer of the same rating. The cost of amorphous metal (relative to alternative materials), the distribution load profile, and the values of capitalised loss costs are factors which affect the cost effectiveness of ACTs.

From the crust to the core of neutron stars on a microscopic basis

NASA Astrophysics Data System (ADS)

Baldo, M.; Burgio, G. F.; Centelles, M.; Sharma, B. K.; Viñas, X.

2014-09-01

Within a microscopic approach the structure of Neutron Stars is usually studied by modelling the homogeneous nuclear matter of the core by a suitable Equation of State, based on a many-body theory, and the crust by a functional based on a more phenomenological approach. We present the first calculation of Neutron Star overall structure by adopting for the core an Equation of State derived from the Brueckner-Hartree-Fock theory and for the crust, including the pasta phase, an Energy Density Functional based on the same Equation of State, and which is able to describe accurately the binding energy of nuclei throughout the mass table. Comparison with other approaches is discussed. The relevance of the crust Equation of State for the Neutron Star radius is particularly emphasised.

The geothermal energy potential in Denmark - updating the database and new structural and thermal models

NASA Astrophysics Data System (ADS)

Nielsen, Lars Henrik; Sparre Andersen, Morten; Balling, Niels; Boldreel, Lars Ole; Fuchs, Sven; Leth Hjuler, Morten; Kristensen, Lars; Mathiesen, Anders; Olivarius, Mette; Weibel, Rikke

2017-04-01

Knowledge of structural, hydraulic and thermal conditions of the subsurface is fundamental for the planning and use of hydrothermal energy. In the framework of a project under the Danish Research program 'Sustainable Energy and Environment' funded by the 'Danish Agency for Science, Technology and Innovation', fundamental geological and geophysical information of importance for the utilization of geothermal energy in Denmark was compiled, analyzed and re-interpreted. A 3D geological model was constructed and used as structural basis for the development of a national subsurface temperature model. In that frame, all available reflection seismic data were interpreted, quality controlled and integrated to improve the regional structural understanding. The analyses and interpretation of available relevant data (i.e. old and new seismic profiles, core and well-log data, literature data) and a new time-depth conversion allowed a consistent correlation of seismic surfaces for whole Denmark and across tectonic features. On this basis, new topologically consistent depth and thickness maps for 16 geological units from the top pre-Zechstein to the surface were drawn. A new 3D structural geological model was developed with special emphasis on potential geothermal reservoirs. The interpretation of petrophysical data (core data and well-logs) allows to evaluate the hydraulic and thermal properties of potential geothermal reservoirs and to develop a parameterized numerical 3D conductive subsurface temperature model. Reservoir properties and quality were estimated by integrating petrography and diagenesis studies with porosity-permeability data. Detailed interpretation of the reservoir quality of the geological formations was made by estimating net reservoir sandstone thickness based on well-log analysis, determination of mineralogy including sediment provenance analysis, and burial history data. New local surface heat-flow values (range: 64-84 mW/m2) were determined for the Danish Basin and predicted temperatures were calibrated and validated by borehole temperature observations. Finally, new temperature maps for major geological reservoir formations (Frederikshavn, Haldager Sand, Gassum and Bunter Sandstone/Skagerrak formations) and selected constant depth intervals (1 km, 2 km, etc.) were compiled. In the future, geothermal energy is likely to be a key component in Denmark's supply of energy and integrated into the district heating infrastructures. A new 3-year project (GEOTHERM) under the Innovation Fund Denmark will focus on addressing and removing remaining geological, technical and commercial obstacles. The presented 3D geothermal model will be an important component in more precise assessments of the geothermal resource, production capacity and thermal lifecycle.

Study on micro-bend light transmission performance of novel liquid-core optical fiber

NASA Astrophysics Data System (ADS)

Ma, Junyan; Zhao, Zhimin; Wang, Kaisheng; Guo, Linfeng

2007-01-01

With the increasing development of material technology and electronic integration technology, optical fiber and its using in smart structure have become hot in the field of material research. And liquid-core optical fiber is a special kind of optical fiber, which is made using liquid material as core and polymer material as optical layer and protective covering, and it has the characteristics of large core diameter, high numerical aperture, large-scope and efficient spectrum transmission and long life for using. So the liquid-core optical fiber is very suitable for spectrum cure, ultraviolet solidification, fluorescence detection, criminal investigation and evidence obtainment, etc, and especially as light transfer element in some new structures for the measurement of some signals, such as concentration, voltage, temperature, light intensity and so on. In this paper, the novel liquid-core optical fiber is self-made, and then through the test of its light transmission performance in free state, the relation between axial micro-bend and light-intensity loss are presented. When the liquid-core optical fiber is micro-bent axially, along with the axial displacement's increase, output power of light is reducing increasingly, and approximately has linear relation to micro-displacement in a range. According to the results liquid-core fiber-optic micro-bend sensor can be designed to measure micro-displacement of the tested objects. Experimental data and analysis provide experimental basis for further application of liquid-core optical fiber.

Developing core elements and checklist items for global hospital antimicrobial stewardship programmes: a consensus approach.

PubMed

Pulcini, C; Binda, F; Lamkang, A S; Trett, A; Charani, E; Goff, D A; Harbarth, S; Hinrichsen, S L; Levy-Hara, G; Mendelson, M; Nathwani, D; Gunturu, R; Singh, S; Srinivasan, A; Thamlikitkul, V; Thursky, K; Vlieghe, E; Wertheim, H; Zeng, M; Gandra, S; Laxminarayan, R

2018-04-03

With increasing global interest in hospital antimicrobial stewardship (AMS) programmes, there is a strong demand for core elements of AMS to be clearly defined on the basis of principles of effectiveness and affordability. To date, efforts to identify such core elements have been limited to Europe, Australia, and North America. The aim of this study was to develop a set of core elements and their related checklist items for AMS programmes that should be present in all hospitals worldwide, regardless of resource availability. A literature review was performed by searching Medline and relevant websites to retrieve a list of core elements and items that could have global relevance. These core elements and items were evaluated by an international group of AMS experts using a structured modified Delphi consensus procedure, using two-phased online in-depth questionnaires. The literature review identified seven core elements and their related 29 checklist items from 48 references. Fifteen experts from 13 countries in six continents participated in the consensus procedure. Ultimately, all seven core elements were retained, as well as 28 of the initial checklist items plus one that was newly suggested, all with ≥80% agreement; 20 elements and items were rephrased. This consensus on core elements for hospital AMS programmes is relevant to both high- and low-to-middle-income countries and could facilitate the development of national AMS stewardship guidelines and adoption by healthcare settings worldwide. Copyright © 2018 European Society of Clinical Microbiology and Infectious Diseases. All rights reserved.

Applications of nutrient profiling: potential role in diet-related chronic disease prevention and the feasibility of a core nutrient-profiling system.

PubMed

Sacks, G; Rayner, M; Stockley, L; Scarborough, P; Snowdon, W; Swinburn, B

2011-03-01

A number of different nutrient-profiling models have been proposed and several applications of nutrient profiling have been identified. This paper outlines the potential role of nutrient-profiling applications in the prevention of diet-related chronic disease (DRCD), and considers the feasibility of a core nutrient-profiling system, which could be modified for purpose, to underpin the multiple potential applications in a particular country. The 'Four 'P's of Marketing' (Product, Promotion, Place and Price) are used as a framework for identifying and for classifying potential applications of nutrient profiling. A logic pathway is then presented that can be used to gauge the potential impact of nutrient-profiling interventions on changes in behaviour, changes in diet and, ultimately, changes in DRCD outcomes. The feasibility of a core nutrient-profiling system is assessed by examining the implications of different model design decisions and their suitability to different purposes. There is substantial scope to use nutrient profiling as part of the policies for the prevention of DRCD. A core nutrient-profiling system underpinning the various applications is likely to reduce discrepancies and minimise the confusion for regulators, manufacturers and consumers. It seems feasible that common elements, such as a standard scoring method, a core set of nutrients and food components, and defined food categories, could be incorporated as part of a core system, with additional application-specific criteria applying. However, in developing and in implementing such a system, several country-specific contextual and technical factors would need to be balanced.

Manufacturing development for the SAFE 100 kW core

NASA Astrophysics Data System (ADS)

Carter, Robert; Roman, Jose; Salvail, Pat

2002-01-01

In stark contrast to what is sometimes considered the norm in traditional manufacturing processes, engineers at the Marshall Space Flight Center (MSFC) arc in the practice of altering the standard in an effort to realize other potential methods in core manufacturing. While remaining within the bounds of the materials database, we are researching into core manufacturing techniques that may have been overlooked in the past due to funding and/or time constraints. To augment proven core fabrication capabilities we are pursuing plating processes as another possible method for core build-up and assembly. Although brazing and a proprietary HIP cycle are used for module assembly (proven track record for stability and endurance), it is prudent to pursue secondary or backup methods of module and core assembly. For this reason heat tube manufacture and module assembly by means of plating is being investigated. Potentially, the plating processes will give engineers the ability to manufacture replacement modules for any module that might fail to perform nominally, and to assemble/disassemble a complete core in much less time than would be required for the conventional Braze-HIP process. Another area of improvement in core manufacturing capabilities is the installation of a sodium and lithium liquid metal heat pipe fill machine. This, along with the ability to Electron Beam Weld heat pipe seals and wet-in the pipes in the necessary vacuum atmosphere, will eliminate the need to ship potentially hazardous components outside for processing. In addition to developing core manufacturing techniques, the SAFE manufacturing team has been evaluating the thermal heat transfer characteristics, and manufacturability of several heat exchanger design concepts. .

75 FR 9626 - Notice of Issuance of Regulatory Guide

Federal Register 2010, 2011, 2012, 2013, 2014

2010-03-03

... maintain variables and systems that can affect the fission process, the integrity of the reactor core, the... on some other defined basis. GDC 24 requires that interconnection of the protection and control..., Regulatory Guide Development Branch, Division of Engineering, Office of Nuclear Regulatory Research. [FR Doc...

Phylogeny and taxonomic revision of the Planistromellaceae including its coelomycetous anamorphs: contributions towards a monograph of the genus Kellermania

Treesearch

A.M. Minnis; A.H. Kennedy; D.B. Grenier; M.E. Palm; A.Y. Rossman

2012-01-01

The core species of the family Planistromellaceae are included in the teleomorphic genera Planistroma and Planistromella and the connected anamorphic, coelomycetous genera Alpakesa, Kellermania, and Piptarthron. These genera have been defined primarily on the basis of...

40 CFR Appendix I to Subpart A of... - Global Warming Potentials (Mass Basis), Referenced to the Absolute GWP for the Adopted Carbon...

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 17 2011-07-01 2011-07-01 false Global Warming Potentials (Mass Basis..., App. I Appendix I to Subpart A of Part 82—Global Warming Potentials (Mass Basis), Referenced to the... formula Global warming potential (time horizon) 20 years 100 years 500 years CFC-11 CFCl3 5000 4000 1400...

40 CFR Appendix I to Subpart A of... - Global Warming Potentials (Mass Basis), Referenced to the Absolute GWP for the Adopted Carbon...

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 18 2014-07-01 2014-07-01 false Global Warming Potentials (Mass Basis..., App. I Appendix I to Subpart A of Part 82—Global Warming Potentials (Mass Basis), Referenced to the... formula Global warming potential (time horizon) 20 years 100 years 500 years CFC-11 CFCl3 5000 4000 1400...

40 CFR Appendix I to Subpart A of... - Global Warming Potentials (Mass Basis), Referenced to the Absolute GWP for the Adopted Carbon...

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 18 2012-07-01 2012-07-01 false Global Warming Potentials (Mass Basis..., App. I Appendix I to Subpart A of Part 82—Global Warming Potentials (Mass Basis), Referenced to the... formula Global warming potential (time horizon) 20 years 100 years 500 years CFC-11 CFCl3 5000 4000 1400...

40 CFR Appendix I to Subpart A of... - Global Warming Potentials (Mass Basis), Referenced to the Absolute GWP for the Adopted Carbon...

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 18 2013-07-01 2013-07-01 false Global Warming Potentials (Mass Basis..., App. I Appendix I to Subpart A of Part 82—Global Warming Potentials (Mass Basis), Referenced to the... formula Global warming potential (time horizon) 20 years 100 years 500 years CFC-11 CFCl3 5000 4000 1400...

Composite Cores

NASA Technical Reports Server (NTRS)

1990-01-01

Spang & Company's new configuration of converter transformer cores is a composite of gapped and ungapped cores assembled together in concentric relationship. The net effect of the composite design is to combine the protection from saturation offered by the gapped core with the lower magnetizing requirement of the ungapped core. The uncut core functions under normal operating conditions and the cut core takes over during abnormal operation to prevent power surges and their potentially destructive effect on transistors. Principal customers are aerospace and defense manufacturers. Cores also have applicability in commercial products where precise power regulation is required, as in the power supplies for large mainframe computers.

Modelling the core magnetic field of the earth

NASA Technical Reports Server (NTRS)

Harrison, C. G. A.; Carle, H. M.

1982-01-01

It is suggested that radial off-center dipoles located within the core of the earth be used instead of spherical harmonics of the magnetic potential in modeling the core magnetic field. The off-center dipoles, in addition to more realistically modeling the physical current systems within the core, are if located deep within the core more effective at removing long wavelength signals of either potential or field. Their disadvantage is that their positions and strengths are more difficult to compute, and such effects as upward and downward continuation are more difficult to manipulate. It is nevertheless agreed with Cox (1975) and Alldredge and Hurwitz (1964) that physical realism in models is more important than mathematical convenience. A radial dipole model is presented which agrees with observations of secular variation and excursions.

Large-Range Movements of Neotropical Orchid Bees Observed via Radio Telemetry

PubMed Central

Wikelski, Martin; Moxley, Jerry; Eaton-Mordas, Alexander; López-Uribe, Margarita M.; Holland, Richard; Moskowitz, David; Roubik, David W.; Kays, Roland

2010-01-01

Neotropical orchid bees (Euglossini) are often cited as classic examples of trapline-foragers with potentially extensive foraging ranges. If long-distance movements are habitual, rare plants in widely scattered locations may benefit from euglossine pollination services. Here we report the first successful use of micro radio telemetry to track the movement of an insect pollinator in a complex and forested environment. Our results indicate that individual male orchid bees (Exaerete frontalis) habitually use large rainforest areas (at least 42–115 ha) on a daily basis. Aerial telemetry located individuals up to 5 km away from their core areas, and bees were often stationary, for variable periods, between flights to successive localities. These data suggest a higher degree of site fidelity than what may be expected in a free living male bee, and has implications for our understanding of biological activity patterns and the evolution of forest pollinators. PMID:20520813

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE.

PubMed

Kühn, Michael; Weigend, Florian

2013-12-10

We report the efficient implementation of a two-component time-dependent density functional theory proposed by Wang et al. (Wang, F.; Ziegler, T.; van Lenthe, E.; van Gisbergen, S.; Baerends, E. J. J. Chem. Phys. 2005, 122, 204103) that accounts for spin-orbit effects on excitations of closed-shell systems by employing a noncollinear exchange-correlation kernel. In contrast to the aforementioned implementation, our method is based on two-component effective core potentials as well as Gaussian-type basis functions. It is implemented in the TURBOMOLE program suite for functionals of the local density approximation and the generalized gradient approximation. Accuracy is assessed by comparison of two-component vertical excitation energies of heavy atoms and ions (Cd, Hg, Au(+)) and small molecules (I2, TlH) to other two- and four-component approaches. Efficiency is demonstrated by calculating the electronic spectrum of Au20.

Plant centromere organization: a dynamic structure with conserved functions.

PubMed

Ma, Jianxin; Wing, Rod A; Bennetzen, Jeffrey L; Jackson, Scott A

2007-03-01

Although the structural features of centromeres from most multicellular eukaryotes remain to be characterized, recent analyses of the complete sequences of two centromeric regions of rice, together with data from Arabidopsis thaliana and maize, have illuminated the considerable size variation and sequence divergence of plant centromeres. Despite the severe suppression of meiotic chromosomal exchange in centromeric and pericentromeric regions of rice, the centromere core shows high rates of unequal homologous recombination in the absence of chromosomal exchange, resulting in frequent and extensive DNA rearrangement. Not only is the sequence of centromeric tandem and non-tandem repeats highly variable but also the copy number, spacing, order and orientation, providing ample natural variation as the basis for selection of superior centromere performance. This review article focuses on the structural and evolutionary dynamics of plant centromere organization and the potential molecular mechanisms responsible for the rapid changes of centromeric components.

Effects of lead pollution on Ammonia parkinsoniana (foraminifera): ultrastructural and microanalytical approaches.

PubMed

Frontalini, F; Curzi, D; Giordano, F M; Bernhard, J M; Falcieri, E; Coccioni, R

2015-01-30

The responses of Ammonia parkinsoniana (Foraminifera) exposed to different concentrations of lead (Pb) were evaluated at the cytological level. Foraminifera-bearing sediments were placed in mesocosms that were housed in aquaria each with seawater of a different lead concentration. On the basis of transmission electron microscopy and environmental scanning electron microscopy coupled with energy dispersive spectrometer analyses, it was possible to recognize numerous morphological differences between untreated (i.e., control) and treated (i.e., lead enrichment) specimens. In particular, higher concentrations of this pollutant led to numerical increase of lipid droplets characterized by a more electron-dense core, proliferation of residual bodies, a thickening of the organic lining, mitochondrial degeneration, autophagosome proliferation and the development of inorganic aggregates.  All these cytological modifications might be related to the pollutant-induced stress and some of them such as the thickening of organic lining might suggest a potential mechanism of protection adopted by foraminifera.

Design and Evaluation of a Boron Dipyrrin Electrophore for Redox Flow Batteries.

PubMed

Heiland, Niklas; Cidarér, Clemens; Rohr, Camilla; Piescheck, Mathias; Ahrens, Johannes; Bröring, Martin; Schröder, Uwe

2017-08-29

A boron dipyrrin (BODIPY) dye was designed as a molecular single-component electrophore for redox flow batteries. All positions of the BODIPY core were assessed on the basis of literature data, in particular cyclic voltammetry and density functional calculations, and a minimum required substitution pattern was designed to provide solubility, aggregation, radical cation and anion stabilities, a large potential window, and synthetic accessibility. In-depth electrochemical and physical studies of this electrophore revealed suitable cathodic behavior and stability of the radical anion but rapid anodic decomposition of the radical cation. The three products that formed under the conditions of controlled oxidative electrolysis were isolated, and their structures were determined by spectroscopy and comparison with a synthetic model compound. From these structures, a benzylic radical reactivity, initiated by one-electron oxidation, was concluded to play the major role in this unexpected decomposition. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Classification of Structural Coal-Controlling Styles and Analysis on Structural Coal-Controlling Actions

NASA Astrophysics Data System (ADS)

Zhan, Wen-feng

2017-11-01

Tectonism was the primary geologic factors for controlling the formation, deformation, and occurrence of coal measures. As the core of a new round of prediction and evaluation on the coalfield resource potential, the effect of coal-controlling structure was further strengthened and deepened in related researches. By systematically combing the tectonic coal-controlling effect and structure, this study determined the geodynamical classification basis for coal-controlling structures. According to the systematic analysis and summary on the related research results, the coal-controlling structure was categorized into extensional structure, compressive structure, shearing and rotational structure, inverted structure, as well as the sliding structure, syndepositional structure with coalfield structure characteristics. In accordance with the structure combination and distribution characteristics, the six major classes were further classified into 32 subclasses. Moreover, corresponding mode maps were drawn to discuss the basic characteristics and effect of the coal-controlling structures.

Positive ions of the first- and second-row transition metal hydrides

NASA Technical Reports Server (NTRS)

Pettersson, Lars G. M.; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry

1987-01-01

Theoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. The theoretical D(0) values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.

Family Traditions, Cultural Values, and the Clinician's Countertransference: Therapeutic Assessment of a Young Sicilian Woman.

PubMed

Fantini, Francesca

2016-01-01

Despite recent advances in models and instruments to understand the role of a client's cultural background, clinical psychologists are not immune to implicit cultural biases that are potentially damaging to the therapeutic alliance. In this article, I present a Therapeutic Assessment with a young Sicilian woman conducted in a university-based student clinic in Italy. During the assessment, I assumed that because we were both Italians, my client shared my perspective (northern Italian) about family and individual values, which resulted in a therapeutic impasse when I responded on the basis of my individual and culturally shaped view of interpersonal and family relationships without appreciating important differences between my own and my client's microcultures. To overcome the impasse, I had to openly acknowledge such differences and reorient myself to my client's goals. I discuss the core processes involved in such a repair in the context of a cross-cultural psychological assessment.

Modeling unsteady sound refraction by coherent structures in a high-speed jet

NASA Astrophysics Data System (ADS)

Kan, Pinqing; Lewalle, Jacques

2011-11-01

We construct a visual model for the unsteady refraction of sound waves from point sources in a Ma = 0.6 jet. The mass and inviscid momentum equations give an equation governing acoustic fluctuations, including anisotropic propagation, attenuation and sources; differences with Lighthill's equation will be discussed. On this basis, the theory of characteristics gives canonical equations for the acoustic paths from any source into the far field. We model a steady mean flow in the near-jet region including the potential core and the mixing region downstream of its collapse, and model the convection of coherent structures as traveling wave perturbations of this mean flow. For a regular distribution of point sources in this region, we present a visual rendition of fluctuating distortion, lensing and deaf spots from the viewpoint of a far-field observer. Supported in part by AFOSR Grant FA-9550-10-1-0536 and by a Syracuse University Graduate Fellowship.

Ferroelectric domain wall motion induced by polarized light

PubMed Central

Rubio-Marcos, Fernando; Del Campo, Adolfo; Marchet, Pascal; Fernández, Jose F.

2015-01-01

Ferroelectric materials exhibit spontaneous and stable polarization, which can usually be reoriented by an applied external electric field. The electrically switchable nature of this polarization is at the core of various ferroelectric devices. The motion of the associated domain walls provides the basis for ferroelectric memory, in which the storage of data bits is achieved by driving domain walls that separate regions with different polarization directions. Here we show the surprising ability to move ferroelectric domain walls of a BaTiO3 single crystal by varying the polarization angle of a coherent light source. This unexpected coupling between polarized light and ferroelectric polarization modifies the stress induced in the BaTiO3 at the domain wall, which is observed using in situ confocal Raman spectroscopy. This effect potentially leads to the non-contact remote control of ferroelectric domain walls by light. PMID:25779918

Low-memory iterative density fitting.

PubMed

Grajciar, Lukáš

2015-07-30

A new low-memory modification of the density fitting approximation based on a combination of a continuous fast multipole method (CFMM) and a preconditioned conjugate gradient solver is presented. Iterative conjugate gradient solver uses preconditioners formed from blocks of the Coulomb metric matrix that decrease the number of iterations needed for convergence by up to one order of magnitude. The matrix-vector products needed within the iterative algorithm are calculated using CFMM, which evaluates them with the linear scaling memory requirements only. Compared with the standard density fitting implementation, up to 15-fold reduction of the memory requirements is achieved for the most efficient preconditioner at a cost of only 25% increase in computational time. The potential of the method is demonstrated by performing density functional theory calculations for zeolite fragment with 2592 atoms and 121,248 auxiliary basis functions on a single 12-core CPU workstation. © 2015 Wiley Periodicals, Inc.

Electronic spectrum of the UO and UO(+) molecules.

PubMed

Tyagi, Rajni; Zhang, Zhiyong; Pitzer, Russell M

2014-12-18

Electronic theory calculations are applied to the study of the UO molecule and the UO(+) ion. Relativistic effective core potentials are used along with the accompanying valence spin-orbit operators. Polarized double-ς and triple-ς basis sets are used. Molecular orbitals are obtained from state-averaged multiconfiguration self-consistent field calculations and then used in multireference spin-orbit configuration interaction calculations with a number of millions of terms. The ground state of UO has open shells of 5f(3)7s(1), angular momentum Ω = 4, and a spin-orbit-induced avoided crossing near the equilibrium internuclear distance. Many UO excited states are studied with rotational constants, intensities, and experimental comparisons. The ground state of UO(+) is of 5f(3) nature with Ω = 9/2. Many UO(+) excited states are also studied. The open-shell nature of both UO and UO(+) leads to many low-lying excited states.

Payload/orbiter contamination control requirement study

NASA Technical Reports Server (NTRS)

Bareiss, L. E.; Ress, E. B.

1975-01-01

The results of a contamination impact analysis upon the spacelab carrier and the spacelab carrier upon some of its potential payloads are presented. These results are based upon contamination computer modeling techniques developed to predict the induced environment for spacelab and to provide the basis for evaluation of the predicted environment against the current on orbit contamination control criteria as specified for payloads. Those spacelab carrier contamination sources evaluated against the stated contamination control criteria were outgassing/offgassing of the major nonmetallic thermal control coating of the spacelab carriers, spacelab core and experiment module and tunnel cabin atmosphere leakage, avionics bay vent, spacelab condensate vent, random particulate sloughing, and the return flux of the molecular content of these sources from the gas-gas interactions with the ambient orbital environment. It is indicated that the spacelab carrier can meet the intent of the contamination control criteria through incorporating known contamination control practices.

THE DUST SUBLIMATION RADIUS AS AN OUTER ENVELOPE TO THE BULK OF THE NARROW Fe Kα LINE EMISSION IN TYPE 1 AGNs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gandhi, Poshak; Hönig, Sebastian F.; Kishimoto, Makoto

2015-10-20

The Fe Kα emission line is the most ubiquitous feature in the X-ray spectra of active galactic nuclei (AGNs), but the origin of its narrow core remains uncertain. Here, we investigate the connection between the sizes of the Fe Kα core emission regions and the measured sizes of the dusty tori in 13 local Type 1 AGNs. The observed Fe Kα emission radii (R{sub Fe}) are determined from spectrally resolved line widths in X-ray grating spectra, and the dust sublimation radii (R{sub dust}) are measured either from optical/near-infrared (NIR) reverberation time lags or from resolved NIR interferometric data. This directmore » comparison shows, on an object-by-object basis, that the dust sublimation radius forms an outer envelope to the bulk of the Fe Kα emission. R{sub Fe} matches R{sub dust} well in the AGNs, with the best constrained line widths currently. In a significant fraction of objects without a clear narrow line core, R{sub Fe} is similar to, or smaller than, the radius of the optical broad line region. These facts place important constraints on the torus geometries for our sample. Extended tori in which the solid angle of fluorescing gas peaks at well beyond the dust sublimation radius can be ruled out. We also test for luminosity scalings of R{sub Fe}, finding that the Eddington ratio is not a prime driver in determining the line location in our sample. We also discuss in detail potential caveats of data analysis and instrumental limitations, simplistic line modeling, uncertain black hole masses, and sample selection, showing that none of these is likely to bias our core result. The calorimeter on board Astro-H will soon vastly increase the parameter space over which line measurements can be made, overcoming many of these limitations.« less

Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles

NASA Astrophysics Data System (ADS)

Shchekin, Alexander K.; Lebedeva, Tatiana S.

2017-03-01

A numerical study of size-dependent effects in the thermodynamics of a small droplet formed around a solid nanoparticle has been performed within the square-gradient density functional theory. The Lennard-Jones fluid with the Carnahan-Starling model for the hard-sphere contribution to intermolecular interaction in liquid and vapor phases and interfaces has been used for description of the condensate. The intermolecular forces between the solid core and condensate molecules have been taken into account with the help of the Lennard-Jones part of the total molecular potential of the core. The influence of the electric charge of the particle has been considered under assumption of the central Coulomb potential in the medium with dielectric permittivity depending on local condensate density. The condensate density profiles and equimolecular radii for equilibrium droplets at different values of the condensate chemical potential have been computed in the cases of an uncharged solid core with the molecular potential, a charged core without molecular potential, and a core with joint action of the Coulomb and molecular potentials. The appearance of stable equilibrium droplets even in the absence of the electric charge has been commented. As a next step, the capillary, disjoining pressure, and electrostatic contributions to the condensate chemical potential have been considered and compared with the predictions of classical thermodynamics in a wide range of values of the droplet and the particle equimolecular radii. With the help of the found dependence of the condensate chemical potential in droplet on the droplet size, the activation barrier for nucleation on uncharged and charged particles has been computed as a function of the vapor supersaturation. Finally, the work of droplet formation and the work of wetting the particle have been found as functions of the droplet size.

Innovative nuclear thermal propulsion technology evaluation - Results of the NASA/DOE task team study

NASA Technical Reports Server (NTRS)

Howe, Steven D.; Borowski, Stanley; Motloch, Chet; Helms, Ira; Diaz, Nils; Anghaie, Samim; Latham, Thomas

1991-01-01

In response to findings from two NASA/DOE nuclear propulsion workshops, six task teams were created to continue evaluation of various propulsion concepts, from which evolved an innovative concepts subpanel to evaluate thermal propulsion concepts which did not utilize solid fuel. This subpanel endeavored to evaluate each concept on a level technology basis, and to identify critical issues, technologies, and early proof-of-concept experiments. Results of the concept studies including the liquid core fission, the gas core fission, the fission foil reactors, explosively driven systems, fusion, and antimatter are presented.

Observation of the X-Ray Magneto-Optical Voigt Effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mertins, H.-Ch.; Oppeneer, P. M.; Kunes, J.

2001-07-23

The existence of the x-ray magneto-optical Voigt effect is demonstrated. By means of polarization analysis the Voigt rotation and ellipticity of linearly polarized synchrotron radiation are measured at the Co L{sub 3} edge upon transmission through an amorphous Co film. The observed x-ray Voigt rotation is about 7.5{sup o}/{mu}m . On the basis of ab initio calculations it is shown that the x-ray Voigt effect follows sensitively the amount of spin polarization of the 2p core states. Therefore it provides a unique measure of the spin splitting of the core states.

An Ab Initio Study of the Low-Lying Doublet States of AgO and AgS

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.

1990-01-01

Spectroscopic constants (D(sub o), r(sub e), mu(sub e), T(sub e)) are determined for the doublet states of AgO and AgS below approx. = 30000/cm. Large valence basis sets are employed in conjunction with relativistic effective core potentials (RECPs). Electron correlation is included using the modified coupled-pair functional (MCPF) and multireference configuration interaction (MRCI) methods. The A(sup 2)Sigma(sup +) - X(sup 2)Pi band system is found to occur in the near infrared (approx. = 9000/cm) and to be relatively weak with a radiative lifetime of 900 microns for A(sup 2)Sigma(sup +) (upsilon = 0). The weakly bound C(sup 2)Pi state (our notation), the upper state of the blue system, is found to require high levels of theoretical treatment to determine a quantitatively accurate potential. The red system is assigned as a transition from the C(sup 2)Pi state to the previously unobserved A(sup 2)Sigma(sup +) state. Several additional transitions are identified that should be detectable experimentally. A more limited study is performed for the vertical excitation spectrum of AgS. In addition, a detailed all-electron study of the X(sup 2)Pi and A(sup 2)Sigma(sup +) states of AgO is carried out using large atomic natural orbital (ANO) basis sets. Our best calculated D(sub o) value for AgO is significantly less than the experimental value, which suggests that there may be some systematic error in the experimental determination.

The HTA core model: a novel method for producing and reporting health technology assessments.

PubMed

Lampe, Kristian; Mäkelä, Marjukka; Garrido, Marcial Velasco; Anttila, Heidi; Autti-Rämö, Ilona; Hicks, Nicholas J; Hofmann, Björn; Koivisto, Juha; Kunz, Regina; Kärki, Pia; Malmivaara, Antti; Meiesaar, Kersti; Reiman-Möttönen, Päivi; Norderhaug, Inger; Pasternack, Iris; Ruano-Ravina, Alberto; Räsänen, Pirjo; Saalasti-Koskinen, Ulla; Saarni, Samuli I; Walin, Laura; Kristensen, Finn Børlum

2009-12-01

The aim of this study was to develop and test a generic framework to enable international collaboration for producing and sharing results of health technology assessments (HTAs). Ten international teams constructed the HTA Core Model, dividing information contained in a comprehensive HTA into standardized pieces, the assessment elements. Each element contains a generic issue that is translated into practical research questions while performing an assessment. Elements were described in detail in element cards. Two pilot assessments, designated as Core HTAs were also produced. The Model and Core HTAs were both validated. Guidance on the use of the HTA Core Model was compiled into a Handbook. The HTA Core Model considers health technologies through nine domains. Two applications of the Model were developed, one for medical and surgical interventions and another for diagnostic technologies. Two Core HTAs were produced in parallel with developing the model, providing the first real-life testing of the Model and input for further development. The results of formal validation and public feedback were primarily positive. Development needs were also identified and considered. An online Handbook is available. The HTA Core Model is a novel approach to HTA. It enables effective international production and sharing of HTA results in a structured format. The face validity of the Model was confirmed during the project, but further testing and refining are needed to ensure optimal usefulness and user-friendliness. Core HTAs are intended to serve as a basis for local HTA reports. Core HTAs do not contain recommendations on technology use.

Distortion of Magnetic Fields in a Starless Core: Near-infrared Polarimetry of FeSt 1–457

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kandori, Ryo; Tamura, Motohide; Kusakabe, Nobuhiko

Magnetic fields are believed to play an important role in controlling the stability and contraction of the dense condensations of gas and dust that lead to the formation of stars and planetary systems. In the present study, the magnetic field of FeSt 1–457, a cold starless molecular cloud core, was mapped on the basis of the polarized near-infrared light from 185 background stars after being dichroically absorbed by dust aligned with the magnetic field in the core. A distinct “hourglass-shaped” magnetic field was identified in the region of the core, and was interpreted as the first evidence of a magneticmore » field structure distorted by mass condensation in a starless core. The steep curvature of the magnetic field lines obtained in the present study indicates that the distortion was mainly created during the formation phase of the dense core. The derived mass-to-magnetic flux ratio indicates that the core is in a magnetically supercritical state. However, the stability of the core can be considered to be in a nearly critical state if the additional contributions from the thermal and turbulent support are included. Further diffusion of the magnetic field and/or turbulent dissipation would cause the onset of the dynamical collapse of the core. The geometrical relationship between the direction of the magnetic field lines and the elongation of the core was found to be in good agreement with theoretical predictions for the formation of Sun-like stars under the influence of a magnetic field.« less

Systems biology definition of the core proteome of metabolism and expression is consistent with high-throughput data.

PubMed

Yang, Laurence; Tan, Justin; O'Brien, Edward J; Monk, Jonathan M; Kim, Donghyuk; Li, Howard J; Charusanti, Pep; Ebrahim, Ali; Lloyd, Colton J; Yurkovich, James T; Du, Bin; Dräger, Andreas; Thomas, Alex; Sun, Yuekai; Saunders, Michael A; Palsson, Bernhard O

2015-08-25

Finding the minimal set of gene functions needed to sustain life is of both fundamental and practical importance. Minimal gene lists have been proposed by using comparative genomics-based core proteome definitions. A definition of a core proteome that is supported by empirical data, is understood at the systems-level, and provides a basis for computing essential cell functions is lacking. Here, we use a systems biology-based genome-scale model of metabolism and expression to define a functional core proteome consisting of 356 gene products, accounting for 44% of the Escherichia coli proteome by mass based on proteomics data. This systems biology core proteome includes 212 genes not found in previous comparative genomics-based core proteome definitions, accounts for 65% of known essential genes in E. coli, and has 78% gene function overlap with minimal genomes (Buchnera aphidicola and Mycoplasma genitalium). Based on transcriptomics data across environmental and genetic backgrounds, the systems biology core proteome is significantly enriched in nondifferentially expressed genes and depleted in differentially expressed genes. Compared with the noncore, core gene expression levels are also similar across genetic backgrounds (two times higher Spearman rank correlation) and exhibit significantly more complex transcriptional and posttranscriptional regulatory features (40% more transcription start sites per gene, 22% longer 5'UTR). Thus, genome-scale systems biology approaches rigorously identify a functional core proteome needed to support growth. This framework, validated by using high-throughput datasets, facilitates a mechanistic understanding of systems-level core proteome function through in silico models; it de facto defines a paleome.

The response of the Okhotsk Sea environment to the orbital-millennium global climate changes during the Last Glacial Maximum, deglaciation and Holocene

NASA Astrophysics Data System (ADS)

Gorbarenko, Sergey A.; Artemova, Antonina V.; Goldberg, Evgeniy L.; Vasilenko, Yuriy P.

2014-05-01

Reconstruction of regional climate and the Okhotsk Sea (OS) environment for the Last Glacial Maximum (LGM), deglaciation and Holocene was performed on the basis of high-resolution records of ice rafted debris (IRD), СаСО3, opal, total organic carbon (TOС), biogenic Ba (Ba_bio) and redox sensitive element (Mn, Mo) content, and diatom and pollen results of four cores that form a north-southern transect. Age models of the studied cores were earlier established by AMS 14C data, oxygen-isotope chronostratigraphy and tephrochronology. According to received results, since 25 ka the regional climate and OS environmental conditions have changed synchronously with LGM condition, cold Heinrich event 1, Bølling-Allerød (BA) warming, Younger Dryas (YD) cooling and Pre-Boreal (PB) warming recorded in the Greenland ice core, North Atlantic sediment, and China cave stalagmites. Calculation of IRD MAR in sediment of north-south transect cores indicates an increase of sea ice formation several times in the glacial OS as compared to the Late Holocene. Accompanying ice formation, increased brine rejection and the larger potential density of surface water at the north shelf due to a drop of glacial East Asia summer monsoon precipitation and Amur River run off, led to strong enhancement of the role of the OS in glacial North Pacific Intermediate Water (NPIW) formation. The remarkable increase in OS productivity during BA and PB warming was probably related with significant reorganisation of the North Pacific deep water ventilation and nutrient input into the NPIW and OS Intermediate Water (OSIW). Seven Holocene OS millennial cold events based on the elevated values of the detrended IRD stack record over the IRD broad trend in the sediments of the studied cores have occurred synchronously with cold events recorded in the North Atlantic, Greenland ice cores and China cave stalagmites after 9 ka. Diatom production in the OS was mostly controlled by sea ice cover changes and surface water stratification induced by sea-ice melting; therefore significant opal accumulation in sediments of this basin begin from 4 to 6 ka ago simultaneously with a remarkable decrease of sea ice cover.

Mountain Lake, Presidio National Park, San Francisco: Paleoenvironment, heavy metal contamination, sedimentary record rescue, remediation, and public outreach

NASA Astrophysics Data System (ADS)

Myrbo, A.; Rodysill, J. R.; Jones, K.; Reidy, L. M.

2014-12-01

Sediment cores from Mountain Lake, a small natural lake in Presidio National Park, San Francisco, CA, provide a record of Bay Area environmental change spanning the past 2000 years, and of unusually high heavy metal contamination in the last century (Reidy 2001). In 2013, partial dredging of the lake removed the upper two meters of lake sediment as part of a remediation effort. Prior to dredging, long and short cores spatially covering the lake and representing deep and shallow environments were recovered from the lake to preserve the paleoenvironmental record of one of the only natural lakes on the San Francisco Peninsula. The cores are curated at LacCore and are available for research by the scientific community. Mountain Lake formed in an interdunal depression and was shallow and fluctuating in its first few hundred years. Lake level rise and inundation of a larger area was followed by lowstands under drier conditions around 550-700 and 1300 CE. Nonnative taxa and cultivars appeared at the time of Spanish settlement in the late 18th century, and the lake underwent eutrophication due to livestock pasturing. U.S. Army landscaping introduced trees to the watershed in the late 19th century. The upper ~1m of sediments document unusually high heavy metal contamination, especially for lead and zinc, caused by the construction and heavy use of Highway 1 on the lake shore. Lead levels peak in 1975 and decline towards the surface, reflecting the history of leaded gasoline use in California. Zinc is derived mainly from automobile tires, and follows a pattern similar to that of lead, but continues to increase towards the surface. Ongoing research includes additional radiocarbon dating and detailed lithological analysis to form the basis of lake-level reconstruction and archeological investigations. Because the Presidio archaeological record does not record human habitation in the area until approximately 1300 years before present, the core analysis also has the potential to determine whether people lived at the tip of the SF peninsula as early as 2000 BP. In October 2014 the Presidio Trust opened a Heritage Gallery that interprets the cultural and natural history of the park for the public. The Mountain Lake sedimentary record is an important component of this exhibit, which includes an epoxy-embedded core from the lake.

Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach

NASA Astrophysics Data System (ADS)

Klinting, Emil Lund; Thomsen, Bo; Godtliebsen, Ian Heide; Christiansen, Ove

2018-02-01

We present an approach to treat sets of general fit-basis functions in a single uniform framework, where the functional form is supplied on input, i.e., the use of different functions does not require new code to be written. The fit-basis functions can be used to carry out linear fits to the grid of single points, which are generated with an adaptive density-guided approach (ADGA). A non-linear conjugate gradient method is used to optimize non-linear parameters if such are present in the fit-basis functions. This means that a set of fit-basis functions with the same inherent shape as the potential cuts can be requested and no other choices with regards to the fit-basis functions need to be taken. The general fit-basis framework is explored in relation to anharmonic potentials for model systems, diatomic molecules, water, and imidazole. The behaviour and performance of Morse and double-well fit-basis functions are compared to that of polynomial fit-basis functions for unsymmetrical single-minimum and symmetrical double-well potentials. Furthermore, calculations for water and imidazole were carried out using both normal coordinates and hybrid optimized and localized coordinates (HOLCs). Our results suggest that choosing a suitable set of fit-basis functions can improve the stability of the fitting routine and the overall efficiency of potential construction by lowering the number of single point calculations required for the ADGA. It is possible to reduce the number of terms in the potential by choosing the Morse and double-well fit-basis functions. These effects are substantial for normal coordinates but become even more pronounced if HOLCs are used.

The PSEUDODOJO: Training and grading a 85 element optimized norm-conserving pseudopotential table

NASA Astrophysics Data System (ADS)

van Setten, M. J.; Giantomassi, M.; Bousquet, E.; Verstraete, M. J.; Hamann, D. R.; Gonze, X.; Rignanese, G.-M.

2018-05-01

First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb potential near the nucleus is replaced by a smoother expression. The norm-conserving pseudopotential was the first successful method to apply these approximations in a fully ab initio way. Later on, more efficient and more exact approaches were developed based on the ultrasoft and the projector augmented wave formalisms. These formalisms are however more complex and developing new features in these frameworks is usually more difficult than in the norm-conserving framework. Most of the existing tables of norm-conserving pseudopotentials, generated long ago, do not include the latest developments, are not systematically tested or are not designed primarily for high precision. In this paper, we present our PSEUDODOJO framework for developing and testing full tables of pseudopotentials, and demonstrate it with a new table generated with the ONCVPSP approach. The PSEUDODOJO is an open source project, building on the ABIPY package, for developing and systematically testing pseudopotentials. At present it contains 7 different batteries of tests executed with ABINIT, which are performed as a function of the energy cutoff. The results of these tests are then used to provide hints for the energy cutoff for actual production calculations. Our final set contains 141 pseudopotentials split into a standard and a stringent accuracy table. In total around 70,000 calculations were performed to test the pseudopotentials. The process of developing the final table led to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotentials. The PSEUDODOJO hence provides a set of pseudopotentials and general purpose tools for further testing and development, focusing on highly accurate calculations and their use in the development of ab initio packages. The pseudopotential files are available on the PSEUDODOJO web-interface pseudo-dojo.org under the name NC (ONCVPSP) v0.4 in the psp8, UPF2, and PSML 1.1 formats. The webinterface also provides the inputs, which are compatible with the 3.3.1 and higher versions of ONCVPSP. All tests have been performed with ABINIT 8.4.

Effect of core geometry and size on concrete compressive strength.

DOT National Transportation Integrated Search

2016-07-01

To evaluate the in-place concrete strength for acceptance for a structural member with : potentially substandard strength, the compressive strength of cores may be required for : assessment. Depending on the geometry and size of the core specimen, th...

First identification and characterization of Borrobol‐type tephra in the Greenland ice cores: new deposits and improved age estimates

PubMed Central

Davies, Siwan M.; Guðmundsdóttir, Esther R.; Abbott, Peter M.; Pearce, Nicholas J. G.

2018-01-01

ABSTRACT Contiguous sampling of ice spanning key intervals of the deglaciation from the Greenland ice cores of NGRIP, GRIP and NEEM has revealed three new silicic cryptotephra deposits that are geochemically similar to the well‐known Borrobol Tephra (BT). The BT is complex and confounded by the younger closely timed and compositionally similar Penifiler Tephra (PT). Two of the deposits found in the ice are in Greenland Interstadial 1e (GI‐1e) and an older deposit is found in Greenland Stadial 2.1 (GS‐2.1). Until now, the BT was confined to GI‐1‐equivalent lacustrine sequences in the British Isles, Sweden and Germany, and our discovery in Greenland ice extends its distribution and geochemical composition. However, the two cryptotephras that fall within GI‐1e ice cannot be separated on the basis of geochemistry and are dated to 14358 ± 177 a b2k and 14252 ± 173 a b2k, just 106 ± 3 years apart. The older deposit is consistent with BT age estimates derived from Scottish sites, while the younger deposit overlaps with both BT and PT age estimates. We suggest that either the BT in Northern European terrestrial sequences represents an amalgamation of tephra from both of the GI‐1e events identified in the ice‐cores or that it relates to just one of the ice‐core events. A firm correlation cannot be established at present due to their strong geochemical similarities. The older tephra horizon, found within all three ice‐cores and dated to 17326 ± 319 a b2k, can be correlated to a known layer within marine sediment cores from the North Iceland Shelf (ca. 17179‐16754 cal a BP). Despite showing similarities to the BT, this deposit can be distinguished on the basis of lower CaO and TiO2 and is a valuable new tie‐point that could eventually be used in high‐resolution marine records to compare the climate signals from the ocean and atmosphere. PMID:29576671

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Evolution of massive stars in very young clusters and associations

NASA Technical Reports Server (NTRS)

Stothers, R. B.

1985-01-01

Statistics concerning the stellar content of young galactic clusters and associations which show well defined main sequence turnups have been analyzed in order to derive information about stellar evolution in high-mass galaxies. The analytical approach is semiempirical and uses natural spectroscopic groups of stars on the H-R diagram together with the stars' apparent magnitudes. The new approach does not depend on absolute luminosities and requires only the most basic elements of stellar evolution theory. The following conclusions are offered on the basis of the statistical analysis: (1) O-tupe main-sequence stars evolve to a spectral type of B1 during core hydrogen burning; (2) most O-type blue stragglers are newly formed massive stars burning core hydrogen; (3) supergiants lying redward of the main-sequence turnup are burning core helium; and most Wolf-Rayet stars are burning core helium and originally had masses greater than 30-40 solar mass. The statistics of the natural spectroscopic stars in young galactic clusters and associations are given in a table.

Development of a three-dimensional transient code for reactivity-initiated events of BWRs (boiling water reactors) - Models and code verifications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uematsu, Hitoshi; Yamamoto, Toru; Izutsu, Sadayuki

1990-06-01

A reactivity-initiated event is a design-basis accident for the safety analysis of boiling water reactors. It is defined as a rapid transient of reactor power caused by a reactivity insertion of over $1.0 due to a postulated drop or abnormal withdrawal of the control rod from the core. Strong space-dependent feedback effects are associated with the local power increase due to control rod movement. A realistic treatment of the core status in a transient by a code with a detailed core model is recommended in evaluating this event. A three-dimensional transient code, ARIES, has been developed to meet this need.more » The code simulates the event with three-dimensional neutronics, coupled with multichannel thermal hydraulics, based on a nonequilibrium separated flow model. The experimental data obtained in reactivity accident tests performed with the SPERT III-E core are used to verify the entire code, including thermal-hydraulic models.« less

Physicochemical properties of kiwifruit starch.

PubMed

Li, Dongxing; Zhu, Fan

2017-04-01

Three varieties of golden kiwifruit (Actinidia chinensis) (Gold3, Gold9 and Hort16A) were collected at the commercial harvesting time, and physicochemical properties of starches from core and outer pericarp were studied. Starch contents (dry weight basis) in outer pericarp and core tissues ranged from 38.6 to 51.8% and 34.6 to 40.7%, respectively. All the kiwifruit starches showed B-type polymorph. Compared to the outer pericarp starches, amylose content and enzyme susceptibility of core starches were higher, and the degree of crystallinity, granule size and gelatinization parameters of core starches were somewhat lower. This suggests different biosynthetic properties between these two starches. The enthalpy changes of gelatinization of outer pericarp starches were high (∼21J/g). Rheological properties of outer pericarp starches were compared with normal maize and potato starches showed high yield stress of flow properties. This study revealed the unique properties of kiwifruit starch among various types of starches. Copyright © 2016 Elsevier Ltd. All rights reserved.

Electron spin resonance characterization of radical components in irradiated black pepper skin and core

NASA Astrophysics Data System (ADS)

Yamaoki, Rumi; Kimura, Shojiro; Ohta, Masatoshi

2011-11-01

Characteristics of free radical components of irradiated black pepper fruit (skin) and the pepper seed (core) were analyzed using electron spin resonance. A weak signal near g=2.005 was observed in black pepper before irradiation. Complex spectra near g=2.005 with three lines (the skin) or seven lines (the core) were observed in irradiated black pepper (both end line width; ca. 6.8 mT). The spectral intensities decreased considerably at 30 days after irradiation, and continued to decrease steadily thereafter. The spectra simulated on the basis of the content and the stability of radical components derived from plant constituents, including fiber, starch, polyphenol, mono- and disaccharide, were in good agreement with the observed spectra. Analysis showed that the signal intensities derived from fiber in the skin for an absorbed dose were higher, and the rates of decrease were lower, than that in the core. In particular, the cellulose radical component in the skin was highly stable.

Theoretical study on the potential energy surfaces of CaNC and CaCN

NASA Astrophysics Data System (ADS)

Ishii, Keisaku; Taketsugu, Tetsuya; Hirano, Tsuneo

2003-06-01

The potential energy surfaces of CaNC ( overlineX2Σ+) and CaCN ( overlineX2Σ+) have been investigated by the highly correlated ab initio molecular orbital methods. The bending potential for CaNC is shallow, and shows quite anharmonic and anomalous character, which can explain why the centrifugal distortion constants up to the tenth order were required for the analysis of its rotational spectrum. The reaction path for the isomerization reaction of CaNC and CaCN was also determined: The activation barrier is 2111 cm -1 from the CaNC side, and 602 cm -1 from the CaCN side. Core-core and core-valence correlation contributions of Ca M-shell electrons make the Ca-N (for CaNC) and Ca-C (for CaCN) bond lengths shorter by 0.05 and 0.04 Å, respectively, which indicates the significance of these core-correlation effects.

Teachers and Values.

ERIC Educational Resources Information Center

Tomlinson, John

1995-01-01

Since the late 19th century, the child has been seen as the original, natural source, and core of the person. Teachers have been socialized into imparting a morality of mutual concern alongside cultivation of individual identity. Modern civil society is instituted upon the basis of property. The resultant reification of competitive, self-seeking…

The Personal Development Seminar: Probing Disciplinary Perspectives.

ERIC Educational Resources Information Center

Smorada, Claudia K.

A new core curriculum at Newmann College (Pennsylvania) aims to provide liberal learning through cross-disciplinary instruction without destroying the identity of specific content areas. The Collaborative Probing Model (CPM) provides a basis for the kind of creative self-control that will lead to flexible work within and between disciplines. This…

Microgravity

NASA Image and Video Library

1997-01-12

Nucleosome Core Particle grown on STS-81. The fundamental structural unit of chromatin and is the basis for organization within the genome by compaction of DNA within the nucleus of the cell and by making selected regions of chromosomes available for transcription and replication. Principal Investigator's are Dr. Dan Carter and Dr. Gerard Bunick of New Century Pharmaceuticals.

The Assessment of School Bullying: Using Theory to Inform Practice

ERIC Educational Resources Information Center

Greif, Jennifer L.; Furlong, Michael J.

2006-01-01

This article examines the conceptual basis for and methods used to assess school bullying, including the core bullying behavior elements of repetition, intentionality, and power differential and instruments needed to foster comparability across studies and to improve the precision of intervention capacity. Common bully self-report procedures…

Identifying Choreographic Knowledge: Choreographic "Techne" and "Phronesis"

ERIC Educational Resources Information Center

Kim, Na-ye

2016-01-01

This paper presents the core findings of a doctoral study conducted between 2009 and 2013 on teaching and learning the creative process in dance composition. Choreographic knowledge that enhances the technical and creative aspects of choreography is examined and interpreted on the basis of Aristotle's "techne" and "phronesis."…

Models for Instruction and Curriculum.

ERIC Educational Resources Information Center

Toth, Elizabeth L.

1999-01-01

Proposes three models of course-specific curricula and a content-curriculum model for undergraduate public-relations education, and proposes core and elective areas for a master's of public-relations curriculum. Agrees that public-relations curricula should have a broad liberal arts and science basis, and recommended more attention to ethics,…

Evaluation of Materials and Concepts for Aircraft Fire Protection

NASA Technical Reports Server (NTRS)

Anderson, R. A.; Price, J. O.; Mcclure, A. H.; Tustin, E. A.

1976-01-01

Woven fiberglass fluted-core simulated aircraft interior panels were flame tested and structurally evaluated against the Boeing 747 present baseline interior panels. The NASA-defined panels, though inferior on a strength-to-weight basis, showed better structural integrity after flame testing, due to the woven fiberglass structure.

Development of core SSR markers for Gossypium germplasm characterization

USDA-ARS?s Scientific Manuscript database

A set of 105 portable DNA markers were carefully developed to provide a common basis for systematic characterization of cotton germplasm collections in the U.S. and throughout the world. The 105 PCR-based SSR markers of different origins were evenly distributed on each of the 26 cotton chromosomes ...

77 FR 27502 - Self-Regulatory Organizations; Chicago Mercantile Exchange Inc.; Notice of Filing and Order...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-10

... number of the policies underlying the Exchange Act, such as promoting market transparency for derivatives... Statutory Basis for, the Proposed Rule Change CME is registered as a derivatives clearing organization with... number of new regulations designed to implement the core principles for derivatives clearing...

A Parameterized Model of Amylopectin Synthesis Provides Key Insights into the Synthesis of Granular Starch

PubMed Central

Wu, Alex Chi; Morell, Matthew K.; Gilbert, Robert G.

2013-01-01

A core set of genes involved in starch synthesis has been defined by genetic studies, but the complexity of starch biosynthesis has frustrated attempts to elucidate the precise functional roles of the enzymes encoded. The chain-length distribution (CLD) of amylopectin in cereal endosperm is modeled here on the basis that the CLD is produced by concerted actions of three enzyme types: starch synthases, branching and debranching enzymes, including their respective isoforms. The model, together with fitting to experiment, provides four key insights. (1) To generate crystalline starch, defined restrictions on particular ratios of enzymatic activities apply. (2) An independent confirmation of the conclusion, previously reached solely from genetic studies, of the absolute requirement for debranching enzyme in crystalline amylopectin synthesis. (3) The model provides a mechanistic basis for understanding how successive arrays of crystalline lamellae are formed, based on the identification of two independent types of long amylopectin chains, one type remaining in the amorphous lamella, while the other propagates into, and is integral to the formation of, an adjacent crystalline lamella. (4) The model provides a means by which a small number of key parameters defining the core enzymatic activities can be derived from the amylopectin CLD, providing the basis for focusing studies on the enzymatic requirements for generating starches of a particular structure. The modeling approach provides both a new tool to accelerate efforts to understand granular starch biosynthesis and a basis for focusing efforts to manipulate starch structure and functionality using a series of testable predictions based on a robust mechanistic framework. PMID:23762422

DETERMINATION OF CENTRAL ENGINE POSITION AND ACCRETION DISK STRUCTURE IN NGC 4261 BY CORE SHIFT MEASUREMENTS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haga, Takafumi; Doi, Akihiro; Murata, Yasuhiro

2015-07-01

We report multifrequency phase-referenced observations of the nearby radio galaxy NGC 4261, which has prominent two-sided jets, using the Very Long Baseline Array at 1.4–43 GHz. We measured radio core positions showing observing frequency dependences (known as “core shift”) in both approaching jets and counterjets. The limit of the core position as the frequency approaches infinity, which suggests a jet base, is separated by 82 ± 16 μas upstream in projection, corresponding to (310 ± 60)R{sub s} (R{sub s}: Schwarzschild radius) as a deprojected distance, from the 43 GHz core in the approaching jet. In addition, the innermost component atmore » the counterjet side appeared to approach the same position at infinity of the frequency, indicating that cores on both sides are approaching the same position, suggesting a spatial coincidence with the central engine. Applying a phase-referencing technique, we also obtained spectral index maps, which indicate that emission from the counterjet is affected by free–free absorption (FFA). The result of the core shift profile on the counterjet also requires FFA because the core positions at 5–15 GHz cannot be explained by a simple core shift model based on synchrotron self-absorption (SSA). Our result is apparently consistent with the SSA core shift with an additional disk-like absorber over the counterjet side. Core shift and opacity profiles at the counterjet side suggest a two-component accretion: a radiatively inefficient accretion flow at the inner region and a truncated thin disk in the outer region. We proposed a possible solution about density and temperature profiles in the outer disk on the basis of the radio observation.« less

Thermodynamic properties of arsenic compounds and the heat of formation of the As atom from high level electronic structure calculations.

PubMed

Feller, David; Vasiliu, Monica; Grant, Daniel J; Dixon, David A

2011-12-29

Structures, vibrational frequencies, atomization energies at 0 K, and heats of formation at 0 and 298 K are predicted for the compounds As(2), AsH, AsH(2), AsH(3), AsF, AsF(2), and AsF(3) from frozen core coupled cluster theory calculations performed with large correlation consistent basis sets, up through augmented sextuple zeta quality. The coupled cluster calculations involved up through quadruple excitations. For As(2) and the hydrides, it was also possible to examine the impact of full configuration interaction on some of the properties. In addition, adjustments were incorporated to account for extrapolation to the frozen core complete basis set limit, core/valence correlation, scalar relativistic effects, the diagonal Born-Oppenheimer correction, and atomic spin orbit corrections. Based on our best theoretical D(0)(As(2)) and the experimental heat of formation of As(2), we propose a revised 0 K arsenic atomic heat of formation of 68.86 ± 0.8 kcal/mol. While generally good agreement was found between theory and experiment, the heat of formation of AsF(3) was an exception. Our best estimate is more than 7 kcal/mol more negative than the single available experimental value, which argues for a re-examination of that measurement. © 2011 American Chemical Society

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

PubMed

Roper, Ian P E; Besley, Nicholas A

2016-03-21

The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

Clusters of isoleucine, leucine, and valine side chains define cores of stability in high-energy states of globular proteins: Sequence determinants of structure and stability.

PubMed

Kathuria, Sagar V; Chan, Yvonne H; Nobrega, R Paul; Özen, Ayşegül; Matthews, C Robert

2016-03-01

Measurements of protection against exchange of main chain amide hydrogens (NH) with solvent hydrogens in globular proteins have provided remarkable insights into the structures of rare high-energy states that populate their folding free-energy surfaces. Lacking, however, has been a unifying theory that rationalizes these high-energy states in terms of the structures and sequences of their resident proteins. The Branched Aliphatic Side Chain (BASiC) hypothesis has been developed to explain the observed patterns of protection in a pair of TIM barrel proteins. This hypothesis supposes that the side chains of isoleucine, leucine, and valine (ILV) residues often form large hydrophobic clusters that very effectively impede the penetration of water to their underlying hydrogen bond networks and, thereby, enhance the protection against solvent exchange. The linkage between the secondary and tertiary structures enables these ILV clusters to serve as cores of stability in high-energy partially folded states. Statistically significant correlations between the locations of large ILV clusters in native conformations and strong protection against exchange for a variety of motifs reported in the literature support the generality of the BASiC hypothesis. The results also illustrate the necessity to elaborate this simple hypothesis to account for the roles of adjacent hydrocarbon moieties in defining stability cores of partially folded states along folding reaction coordinates. © 2015 The Protein Society.

Investigation of the electronic structure of Be2+He and Be+He, and static dipole polarisabilities of the helium atom

NASA Astrophysics Data System (ADS)

Dhiflaoui, J.; Bejaoui, M.; Farjallah, M.; Berriche, H.

2018-05-01

The potential energy and spectroscopic constants of the ground and many excited states of the Be+He van der Waals system have been investigated using a one-electron pseudo-potential approach, which is used to replace the effect of the Be2+ core and the electron-He interactions by effective potentials. Furthermore, the core-core interactions are incorporated. This permits the reduction of the number of active electrons of the Be+He van der Waals system to only one electron. Therefore, the potential energy of the ground state as well as the excited states is performed at the SCF level and considering the spin-orbit interaction. The core-core interaction for Be2+He ground state is included using accurate CCSD (T) calculations. Then, the spectroscopic properties of the Be+He electronic states are extracted and compared with the previous theoretical and experimental studies. This comparison has shown a very good agreement for the ground and the first excited states. Moreover, the transition dipole moment has been determined for a large and dense grid of internuclear distances including the spin orbit effect. In addition, a vibrational spacing analysis for the Be2+He and Be+He ground states is performed to extract the He atomic polarisability.

Compaction-Driven Evolution of Pluto's Rocky Core: Implications for Water-Rock Interactions

NASA Astrophysics Data System (ADS)

Gabasova, L. R.; Tobie, G.; Choblet, G.

2018-05-01

We model the compaction of Pluto's rocky core after accretion and explore the potential for hydrothermal circulation within the porous layer, as well as examine its effect on core cooling and the persistence of a liquid internal ocean.

Equation of state and critical point behavior of hard-core double-Yukawa fluids.

PubMed

Montes, J; Robles, M; López de Haro, M

2016-02-28

A theoretical study on the equation of state and the critical point behavior of hard-core double-Yukawa fluids is presented. Thermodynamic perturbation theory, restricted to first order in the inverse temperature and having the hard-sphere fluid as the reference system, is used to derive a relatively simple analytical equation of state of hard-core multi-Yukawa fluids. Using such an equation of state, the compressibility factor and phase behavior of six representative hard-core double-Yukawa fluids are examined and compared with available simulation results. The effect of varying the parameters of the hard-core double-Yukawa intermolecular potential on the location of the critical point is also analyzed using different perspectives. The relevance of this analysis for fluids whose molecules interact with realistic potentials is also pointed out.

Accurate potential energy curves, spectroscopic parameters, transition dipole moments, and transition probabilities of 21 low-lying states of the CO+ cation

NASA Astrophysics Data System (ADS)

Xing, Wei; Shi, Deheng; Zhang, Jicai; Sun, Jinfeng; Zhu, Zunlue

2018-05-01

This paper calculates the potential energy curves of 21 Λ-S and 42 Ω states, which arise from the first two dissociation asymptotes of the CO+ cation. The calculations are conducted using the complete active space self-consistent field method, which is followed by the valence internally contracted multireference configuration interaction approach with the Davidson correction. To improve the reliability and accuracy of the potential energy curves, core-valence correlation and scalar relativistic corrections, as well as the extrapolation of potential energies to the complete basis set limit are taken into account. The spectroscopic parameters and vibrational levels are determined. The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is evaluated. To better study the transition probabilities, the transition dipole moments are computed. The Franck-Condon factors and Einstein coefficients of some emissions are calculated. The radiative lifetimes are determined for a number of vibrational levels of several states. The transitions between different Λ-S states are evaluated. Spectroscopic routines for observing these states are proposed. The spectroscopic parameters, vibrational levels, transition dipole moments, and transition probabilities reported in this paper can be considered to be very reliable and can be used as guidelines for detecting these states in an appropriate spectroscopy experiment, especially for the states that were very difficult to observe or were not detected in previous experiments.

Introduction beyond a species range: a relationship between population origin, adaptive potential and plant performance.

PubMed

Volis, S; Ormanbekova, D; Yermekbayev, K; Song, M; Shulgina, I

2014-09-01

The adaptive potential of a population defines its importance for species survival in changing environmental conditions such as global climate change. Very few empirical studies have examined adaptive potential across species' ranges, namely, of edge vs core populations, and we are unaware of a study that has tested adaptive potential (namely, variation in adaptive traits) and measured performance of such populations in conditions not currently experienced by the species but expected in the future. Here we report the results of a Triticum dicoccoides population study that employed transplant experiments and analysis of quantitative trait variation. Two populations at the opposite edges of the species range (1) were locally adapted; (2) had lower adaptive potential (inferred from the extent of genetic quantitative trait variation) than the two core populations; and (3) were outperformed by the plants from the core population in the novel environment. The fact that plants from the species arid edge performed worse than plants from the more mesic core in extreme drought conditions beyond the present climatic envelope of the species implies that usage of peripheral populations for conservation purposes must be based on intensive sampling of among-population variation.

Effect of attractive interactions on the water-like anomalies of a core-softened model potential.

PubMed

Pant, Shashank; Gera, Tarun; Choudhury, Niharendu

2013-12-28

It is now well established that water-like anomalies can be reproduced by a spherically symmetric potential with two length scales, popularly known as core-softened potential. In the present study we aim to investigate the effect of attractive interactions among the particles in a model fluid interacting with core-softened potential on the existence and location of various water-like anomalies in the temperature-pressure plane. We employ extensive molecular dynamic simulations to study anomalous nature of various order parameters and properties under isothermal compression. Order map analyses have also been done for all the potentials. We observe that all the systems with varying depth of attractive wells show structural, dynamic, and thermodynamic anomalies. As many of the previous studies involving model water and a class of core softened potentials have concluded that the structural anomaly region encloses the diffusion anomaly region, which in turn, encloses the density anomaly region, the same pattern has also been observed in the present study for the systems with less depth of attractive well. For the systems with deeper attractive well, we observe that the diffusion anomaly region shifts toward higher densities and is not always enclosed by the structural anomaly region. Also, density anomaly region is not completely enclosed by diffusion anomaly region in this case.

Ab initio study of the neutral and anionic alkali and alkaline earth hydroxides: Electronic structure and prospects for sympathetic cooling of OH−

PubMed Central

2017-01-01

We have performed a systematic ab initio study on alkali and alkaline earth hydroxide neutral (MOH) and anionic (MOH−) species where M = Li, Na, K, Rb, Cs or Be, Mg, Ca, Sr, Ba. The CCSD(T) method with extended basis sets and Dirac-Fock relativistic effective core potentials for the heavier atoms has been used to study their equilibrium geometries, interaction energies, electron affinities, electric dipole moment, and potential energy surfaces. All neutral and anionic species exhibit a linear shape with the exception of BeOH, BeOH−, and MgOH−, for which the equilibrium structure is found to be bent. Our analysis shows that the alkaline earth hydroxide anions are valence-bound whereas the alkali hydroxide anions are dipole bound. In the context of sympathetic cooling of OH− by collision with ultracold alkali and alkaline earth atoms, we investigate the 2D MOH− potential energy surfaces and the associative detachment reaction M + OH→− MOH + e−, which is the only energetically allowed reactive channel in the cold regime. We discuss the implication for the sympathetic cooling of OH− and conclude that Li and K are the best candidates for an ultracold buffer gas. PMID:28527437

High-level ab initio calculations on HGeCl and the equilibrium geometry of the A1A'' state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl.

PubMed

Mok, Daniel K W; Chau, Foo-Tim; Lee, Edmond P F; Dyke, John M

2010-02-01

CCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X(1)A' and A(1)A'' states of HGeCl. The fully relativistic effective core potential, ECP10MDF, and associated standard valence basis sets of up to the aug-cc-pV5Z quality were employed for Ge. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HGeCl. Based on the currently, most systematic CCSD(T) calculations performed in this study, the best theoretical geometrical parameters of the X(1)A' state are r(e)(HGe) = 1.580 +/- 0.001 A, theta(e) = 93.88 +/- 0.01 degrees and r(e)(GeCl) = 2.170 +/- 0.001 A. In addition, Franck-Condon factors including allowance for anharmonicity and Duschinsky rotation between these two states of HGeCl and DGeCl were calculated employing CCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate A(1)A'' --> X(1)A' SVL emission spectra of HGeCl and DGeCl. The iterative Franck-Condon analysis (IFCA) procedure was carried out to determine the equilibrium geometrical parameters of the A(1)A'' state of HGeCl by matching the simulated, and available experimental SVL emission spectra of HGeCl and DGeCl of Tackett et al., J Chem Phys 2006, 124, 124320, using the available, estimated experimental equilibrium (r(e)(z)) structure for the X(1)A' state, while varying the equilibrium geometrical parameters of the A(1)A'' state systematically. Employing the derived IFCA geometry of r(e)(HGe) = 1.590 A, r(e)(GeCl) = 2.155 A and theta(e)(HGeCl) = 112.7 degrees for the A(1)A'' state of HGeCl in the spectral simulation, the simulated absorption and SVL emission spectra of HGeCl and DGeCl agree very well with the available experimental LIF and SVL emission spectra, respectively. Copyright 2009 Wiley Periodicals, Inc.

Revealing the core-shell interactions of a giant strain relaxor ferroelectric 0.75Bi1/2Na1/2TiO3-0.25SrTiO3.

PubMed

Liu, Na; Acosta, Matias; Wang, Shuai; Xu, Bai-Xiang; Stark, Robert W; Dietz, Christian

2016-11-14

Lead-free relaxor ferroelectrics that feature a core-shell microstructure provide an excellent electromechanical response. They even have the potential to replace the environmentally hazardous lead-zirconia-titanate (PZT) in large strain actuation applications. Although the dielectric properties of core-shell ceramics have been extensively investigated, their piezoelectric properties are not yet well understood. To unravel the interfacial core-shell interaction, we studied the relaxation behaviour of field-induced ferroelectric domains in 0.75Bi 1/2 Na 1/2 TiO 3 -0.25SrTiO 3 (BNT-25ST), as a typical core-shell bulk material, using a piezoresponse force microscope. We found that after poling, lateral domains emerged at the core-shell interface and propagated to the shell region. Phase field simulations showed that the increased electrical potential beneath the core is responsible for the in-plane domain evolution. Our results imply that the field-induced domains act as pivotal points at the coherent heterophase core-shell interface, reinforcing the phase transition in the non-polar shell and thus promoting the giant strain.

Clinical Core Competency Training for NASA Flight Surgeons

NASA Technical Reports Server (NTRS)

Polk, J. D.; Schmid, Josef; Hurst, Victor, IV; Doerr, Harold K.; Doerr, Harold K.

2007-01-01

Introduction: The cohort of NASA flight surgeons (FS) is a very accomplished group with varied clinical backgrounds; however, the NASA Flight Surgeon Office has identified that the extremely demanding schedule of this cohort prevents many of these physicians from practicing clinical medicine on a regular basis. In an effort to improve clinical competency, the NASA FS Office has dedicated one day a week for the FS to receive clinical training. Each week, an FS is assigned to one of five clinical settings, one being medical patient simulation. The Medical Operations Support Team (MOST) was tasked to develop curricula using medical patient simulation that would meet the clinical and operational needs of the NASA FS Office. Methods: The MOST met with the Lead FS and Training Lead FS to identify those core competencies most important to the FS cohort. The MOST presented core competency standards from the American Colleges of Emergency Medicine and Internal Medicine as a basis for developing the training. Results: The MOST identified those clinical areas that could be best demonstrated and taught using medical patient simulation, in particular, using high fidelity human patient simulators. Curricula are currently being developed and additional classes will be implemented to instruct the FS cohort. The curricula will incorporate several environments for instruction, including lab-based and simulated microgravity-based environments. Discussion: The response from the NASA FS cohort to the initial introductory class has been positive. As a result of this effort, the MOST has identified three types of training to meet the clinical needs of the FS Office; clinical core competency training, individual clinical refresher training, and just-in-time training (specific for post-ISS Expedition landings). The MOST is continuing to work with the FS Office to augment the clinical training for the FS cohort, including the integration of Web-based learning.

A Solar Model with g-Modes

NASA Technical Reports Server (NTRS)

Wolff, Charles L.; Niemann, Hasso (Technical Monitor)

2002-01-01

Good evidence is assembled showing that the Suit's core arid surface vary on time scales from a month to a decade arid that a number of scales are similar. The most plausible source for numerous long time scales and periodicities is long-lived global oscillations. This suggests g-modes (oscillations restored mainly by buoyancy) because they particularly affect the core and base of the convective envelope, which then indirectly modulates the surface. Also, standing g-modes have rotational properties that match many observed periodicities. But the standard solar model (SSM) has a static core and excites few if any g-modes. making new interior structures worth exploring. The model outlined here assumes two well mixed shells near 0.18 and 0.68 R, (13 = solar radius) where sound speed data shows sharp deviations from the SSM. Mixing is sustained by flows driven by the oscillations. The shells form a cavity that excludes g-modes from their main damping region below 0.1 R, assisting their net excitation and increasing their oscillation periods by at least a factor of two and probably much more. In terms of the solar luminosity L, the modes transport up through the cavity a power approx. 0.004 L as a lower limit and 0.11 L as all upper limit. The modes dissipate energy in the outer shell and cool the inner shell, asymmetrically in each case, and this stimulates occasional convective events whose response time is typically 0.8 years longer near the inner shell. Such events cool the core and reduce neutrino flux while heating the envelope and increasing solar activity. This gives a physical basis for a well mixed Sun with low neutrino flux and basis for the observed anticorrelation and lag of neutrino behind surface activity.

Harmonising data collection from osteoarthritis studies to enable stratification: recommendations on core data collection from an Arthritis Research UK clinical studies group.

PubMed

Kingsbury, Sarah R; Corp, Nadia; Watt, Fiona E; Felson, David T; O'Neill, Terence W; Holt, Cathy A; Jones, Richard K; Conaghan, Philip G; Arden, Nigel K

2016-08-01

Treatment of OA by stratifying for commonly used and novel therapies will likely improve the range of effective therapy options and their rational deployment in this undertreated, chronic disease. In order to develop appropriate datasets for conducting post hoc analyses to inform approaches to stratification for OA, our aim was to develop recommendations on the minimum data that should be recorded at baseline in all future OA interventional and observational studies. An Arthritis Research UK study group comprised of 32 experts used a Delphi-style approach supported by a literature review of systematic reviews to come to a consensus on core data collection for OA studies. Thirty-five systematic reviews were used as the basis for the consensus group discussion. For studies with a primary structural endpoint, core domains for collection were defined as BMI, age, gender, racial origin, comorbidities, baseline OA pain, pain in other joints and occupation. In addition to the items generalizable to all anatomical sites, joint-specific domains included radiographic measures, surgical history and anatomical factors, including alignment. To demonstrate clinical relevance for symptom studies, the collection of mental health score, self-efficacy and depression scales were advised in addition to the above. Currently it is not possible to stratify patients with OA into therapeutic groups. A list of core and optional data to be collected in all OA interventional and observational studies was developed, providing a basis for future analyses to identify predictors of progression or response to treatment. © The Author 2016. Published by Oxford University Press on behalf of the British Society for Rheumatology.

The SAS4A/SASSYS-1 Safety Analysis Code System, Version 5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fanning, T. H.; Brunett, A. J.; Sumner, T.

The SAS4A/SASSYS-1 computer code is developed by Argonne National Laboratory for thermal, hydraulic, and neutronic analysis of power and flow transients in liquidmetal- cooled nuclear reactors (LMRs). SAS4A was developed to analyze severe core disruption accidents with coolant boiling and fuel melting and relocation, initiated by a very low probability coincidence of an accident precursor and failure of one or more safety systems. SASSYS-1, originally developed to address loss-of-decay-heat-removal accidents, has evolved into a tool for margin assessment in design basis accident (DBA) analysis and for consequence assessment in beyond-design-basis accident (BDBA) analysis. SAS4A contains detailed, mechanistic models of transientmore » thermal, hydraulic, neutronic, and mechanical phenomena to describe the response of the reactor core, its coolant, fuel elements, and structural members to accident conditions. The core channel models in SAS4A provide the capability to analyze the initial phase of core disruptive accidents, through coolant heat-up and boiling, fuel element failure, and fuel melting and relocation. Originally developed to analyze oxide fuel clad with stainless steel, the models in SAS4A have been extended and specialized to metallic fuel with advanced alloy cladding. SASSYS-1 provides the capability to perform a detailed thermal/hydraulic simulation of the primary and secondary sodium coolant circuits and the balance-ofplant steam/water circuit. These sodium and steam circuit models include component models for heat exchangers, pumps, valves, turbines, and condensers, and thermal/hydraulic models of pipes and plena. SASSYS-1 also contains a plant protection and control system modeling capability, which provides digital representations of reactor, pump, and valve controllers and their response to input signal changes.« less

Evaluating the Mn/Ca Ratio of Foraminiferal Calcite Determined by Flow-Through ICP-MS as a Proxy for Terrigenous Input, Upwelling, and Carbon Rain Rate

NASA Astrophysics Data System (ADS)

Klinkhammer, G. P.; Mix, A. C.; Benway, H. M.; Haley, B. A.

2004-12-01

The Mn/Ca ratio of the biogenic calcite preserved in deep-sea sediments has potential as a tracer of terrestrial input, upwelling, and carbon rain rate over geologic time scales. The basis for this potential lies in features of the Mn cycle in the oceans, which are well known. Manganese is a biogeochemically reactive element, but has a lower affinity for dissolved oxygen and organic matter than iron, making it more stable over short time scales, and less affected by speciation. Depth profiles of Mn in oligotrophic ocean waters show a sharp contrast between low concentrations in deep water (0.20 nM) and relatively high concentrations in the mixed layer (2-5 nM). Mn oxides are stable in high oxygen environments but reduced in the suboxic conditions found in the oxygen minimum zone (OMZ). This behavior makes the intermediate water to surface water concentration ratio of Mn sensitive to the intensity of the OMZ, an artifact of the carbon rain rate, and dust/river input. In sediments, suboxic dissolution is balanced by the formation of carbonate making Mn highly reactive during early diagenesis. These features of the Mn cycle in seawater make the Mn/Ca ratio of foraminifera an attractive paleoproxy, but only if the primary signature can be recovered after diagenetic alteration. Recently our laboratory developed a flow-through extraction system that gives us fresh insight into this problem by making it possible to separate mineral phases associated with the foraminiferal fraction by differences in their solubilities. This paper examines foraminiferal Mn/Ca ratios in core tops and down core records from the eastern equatorial Pacific determined with this new technique. We access the potential of flow-through Mn/Ca by comparing its record to those of Mg/Ca and stable isotopes.

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

Characterization of the Triassic Newark Basin of New York and New Jersey for geologic storage of carbon dioxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, Daniel J.

The Newark Basin is a Triassic-aged rift basin underlying densely populated, industrialized sections of New York, New Jersey and Pennsylvania. The Basin is an elongate half-graben encompassing an area of more than 7,510 square-kilometers (2,900 square-miles), and could represent a key storage component for commercial scale management of carbon dioxide emissions via geologic sequestration. The project team first acquired published reports, surface and subsurface maps, and seismic data, which formed the basis for a three-dimensional model framework for the northern end of the Basin incorporating stratigraphic, hydrologic, and water quality data. Field investigations included drilling, coring, and logging of two stratigraphic test borings in Clarkstown, NY (Exit 14 Tandem Lot Well No. 1), drilled to a depth of 2,099 meters (6,885 feet); and Palisades, NY (Lamont-Doherty Earth Observatory Test Well No. 4) drilled to a depth of 549 meters (1,802 feet). Two two-dimensional seismic reflection data lines arrayed perpendicularly were acquired by Schlumberger/WesternGeco to help characterize the structure and stratigraphy and as part of pre-drilling field screening activities for the deep stratigraphic borehole. A total of 47 meters (155 feet) of continuous whole core was recovered from the Tandem Lot boring from depths of 1,393 meters (4,570 feet) to 1,486 meters (4,877 feet). Twenty-five horizontal rotary cores were collected in mudstones and sandstones in the surface casing hole and fifty-two cores were taken in various lithologies in the deep borehole. Rotary core plugs were analyzed by Weatherford Laboratories for routine and advanced testing. Rotary core plug trim end thin sections were evaluated by the New York State Museum for mineralogical analysis and porosity estimation. Using core samples, Lawrence Berkley National Laboratory designed and completed laboratory experiments and numerical modeling analyses to characterize the dissolution and reaction of carbon dioxide with formation brine and minerals, and resulting effects on injection rate, pressure, effective storage volume, and carbon dioxide migration within a prospective sandstone reservoir.more » $$Three potential porous and permeable sandstone units were identified in the Passaic Formation at the New York State Thruway Exit 14 location. Potential Flow Unit 1, at a depth of 643 meters (2,110 feet) to 751 meters (2,465 feet); Potential Flow Unit 2 at a depth of 853 meters (2,798 feet) to 1,000 meters (3,280 feet); and Potential Flow Unit 3, at a depth of 1,114 meters (3,655 feet) to 1,294 meters (4,250 feet). Reactive transport simulations of interactions between carbon dioxide, brine and formation minerals were carried out to evaluate changes in formation water chemistry, mineral precipitation and dissolution reactions, and any potential resulting effects on formation permeability. The experimental and modeling analyses suggest that mineral precipitation and dissolution reactions (within the target formation) are not expected to lead to significant changes to the underground hydrologic system over time frames (~30 years) typically relevant for carbon dioxide injection operations. Key findings of this basin characterization study include an estimate of carbon dioxide storage capacity in the Newark Basin. Assuming an average porosity of twelve percent and an aquifer volume of 6.1E+12 meters3, calculated ranges of likely storage capacity range from 1.9 – 20.2 gigatonnes under high temperature (low carbon dioxide density) conditions; and 2.9 – 30.2 gigatonnes under low temperature (low carbon dioxide density) conditions. Intra-basin faulting, geometry of the Palisades Sill, and the presence of altered meta-sediments above and below the Sill, increase potential compartmentalization within the basin. A structural/stratigraphic trap type may occur where porous/permeable sediments are cross-cut by the Palisades Sill. Potential injection intervals are present within the Stockton Formation of the Newark Basin. Additional porous/permeable intervals may be present within sandstones of the Passaic Formation, increasing projected storage capacity. Deeper wedges of strata are likely present in the deeper portions of the basin in southern New York and into northern New Jersey. Abundant mudstones are present in the Passaic, Lockatong, and Stockton Formations. These intervals have the requisite petrophysical properties to form effective primary and secondary containment intervals to industrial-scale sequestration of carbon dioxide in the Newark Basin. Hydro-thermally altered meta-sediments in the region immediately surrounding the top and base of the Palisades Sill is devoid of porosity/permeability and forms an additional effective lateral/vertical sealing cap rock.« less

Skin temperature and core-peripheral temperature gradient as markers of hemodynamic status in critically ill patients: a review.

PubMed

Schey, Bernadette M; Williams, David Y; Bucknall, Tracey

2010-01-01

To examine the evidential basis underpinning the monitoring of skin temperature and core-peripheral temperature gradient as elements of hemodynamic assessment in critically ill and adult cardiac surgical patients. Twenty-six studies examining the efficacy of skin temperature or temperature gradient as markers of hemodynamic status were selected as part of an integrative review. Evidence pertaining to the efficacy of these parameters as markers of cardiac function is equivocal and has not been well appraised in the adult cardiac surgical population. Skin temperature and systemic vascular resistance are also affected by factors other than cardiac output. Skin temperature and core-peripheral temperature gradient should not be considered in isolation from other hemodynamic parameters when assessing cardiac status until they are validated by further large-scale prospective studies. 2010. Published by Mosby, Inc.

In situ reworking /gardening/ of the lunar surface - Evidence from the Apollo cores

NASA Technical Reports Server (NTRS)

Morris, R. V.

1978-01-01

The in situ reworking (gardening) of the lunar surface by impacting projectiles creates an in situ reworking zone extending horizontally over the entire regolith surface and extending vertically from the surface to a depth which varies from place-to-place on the moon. On the basis of available evidence, the 'high-maturity' zones observed at the top of the lunar cores have resulted from the in situ reworking of the present-day lunar surface. The temporal variation of the in situ reworking depth was investigated using depths inferred from maturity I sub s/FeO and Al-26 profiles of Apollo cores. The observed temporal variation of the in situ reworking depth in units of centimeters is equal to 2.2 times the time (in units of million years) to the 0.45th power.

Analytical Estimation of the Scale of Earth-Like Planetary Magnetic Fields

NASA Astrophysics Data System (ADS)

Bologna, Mauro; Tellini, Bernardo

2014-10-01

In this paper we analytically estimate the magnetic field scale of planets with physical core conditions similar to that of Earth from a statistical physics point of view. We evaluate the magnetic field on the basis of the physical parameters of the center of the planet, such as density, temperature, and core size. We look at the contribution of the Seebeck effect on the magnetic field, showing that a thermally induced electrical current can exist in a rotating fluid sphere. We apply our calculations to Earth, where the currents would be driven by the temperature difference at the outer-inner core boundary, Jupiter and the Jupiter's satellite Ganymede. In each case we show that the thermal generation of currents leads to a magnetic field scale comparable to the observed fields of the considered celestial bodies.

Synthesis of highly monodisperse particles composed of a magnetic core and fluorescent shell.

PubMed

Nagao, Daisuke; Yokoyama, Mikio; Yamauchi, Noriko; Matsumoto, Hideki; Kobayashi, Yoshio; Konno, Mikio

2008-09-02

Highly monodisperse particles composed of a magnetic silica core and fluorescent polymer shell were synthesized with a combined technique of heterocoagulation and soap-free emulsion polymerization. Prior to heterocoagulation, monodisperse, submicrometer-sized silica particles were prepared with the Stober method, and magnetic nanoparticles were prepared with a modified Massart method in which a cationic silane coupling agent of N-trimethoxysilylpropyl- N, N, N-trimethylammonium chloride was added just after coprecipitation of Fe (2+) and Fe (3+). The silica particles with negative surface potential were heterocoagulated with the magnetic nanoparticles with positive surface potential. The magnetic silica particles obtained with the heterocoagulation were treated with sodium silicate to modify their surfaces with silica. In the formation of a fluorescent polymer shell onto the silica-coated magnetic silica cores, an amphoteric initiator of 2,2'-azobis[ N-(2-carboxyethyl)-2-2-methylpropionamidine] (VA-057) was used to control the colloidal stability of the magnetic cores during the polymer coating. The polymerization of St in the presence of a hydrophobic fluorophore of pyrene could coat the cores with fluorescent polymer shells, resulting in monodisperse particles with a magnetic silica core and fluorescent polymer shell. Measurements of zeta potential for the composite particles in different pH values indicated that the composite particles had an amphoteric property originating from VA-057 initiator.

Two-nucleon emitters within a pseudostate method: The case of 6Be and 16Be

NASA Astrophysics Data System (ADS)

Casal, J.

2018-03-01

Background: Since the first experimental observation, two-nucleon radioactivity has gained renewed attention since the early 2000s. The 6Be system is the lightest two-proton ground-state emitter, while 16Be was recently proposed to be the first two-neutron ground-state emitter ever observed. A proper understanding of their properties and decay modes requires a reasonable description of the three-body continuum. Purpose: Study the ground-state properties of 6Be and 16Be within a general three-body model and investigate their nucleon-nucleon correlations in the continuum. Method: The pseudostate (PS) method in hyperspherical coordinates, using the analytical transformed harmonic oscillator (THO) basis for three-body systems, is used to construct the 6Be and 16Be ground-state wave functions. These resonances are approximated as a stable PS around the known two-nucleon separation energy. Effective core-N potentials, constrained by the available experimental information on the binary subsystems 5Li and 15Be, are employed in the calculations. Results: The ground state of 16Be is found to present a strong dineutron configuration, with the valence neutrons occupying mostly an l =2 state relative to the core. The results are consistent with previous R -matrix calculations for the actual continuum. The case of 6Be shows a clear symmetry with respect to its mirror partner, the two-neutron halo 6He: The diproton configuration is dominant, and the valence protons occupy an l =1 orbit. Conclusions: The PS method is found to be a suitable tool in describing the properties of unbound core+N +N ground states. For both 16Be and 6Be, the results are consistent with previous theoretical studies and confirm the dominant dinucleon configuration. This favors the picture of a correlated two-nucleon emission.

Predicting Ki67% expression from DCE-MR images of breast tumors using textural kinetic features in tumor habitats

NASA Astrophysics Data System (ADS)

Chaudhury, Baishali; Zhou, Mu; Farhidzadeh, Hamidreza; Goldgof, Dmitry B.; Hall, Lawrence O.; Gatenby, Robert A.; Gillies, Robert J.; Weinfurtner, Robert J.; Drukteinis, Jennifer S.

2016-03-01

The use of Ki67% expression, a cell proliferation marker, as a predictive and prognostic factor has been widely studied in the literature. Yet its usefulness is limited due to inconsistent cut off scores for Ki67% expression, subjective differences in its assessment in various studies, and spatial variation in expression, which makes it difficult to reproduce as a reliable independent prognostic factor. Previous studies have shown that there are significant spatial variations in Ki67% expression, which may limit its clinical prognostic utility after core biopsy. These variations are most evident when examining the periphery of the tumor vs. the core. To date, prediction of Ki67% expression from quantitative image analysis of DCE-MRI is very limited. This work presents a novel computer aided diagnosis framework to use textural kinetics to (i) predict the ratio of periphery Ki67% expression to core Ki67% expression, and (ii) predict Ki67% expression from individual tumor habitats. The pilot cohort consists of T1 weighted fat saturated DCE-MR images from 17 patients. Support vector regression with a radial basis function was used for predicting the Ki67% expression and ratios. The initial results show that texture features from individual tumor habitats are more predictive of the Ki67% expression ratio and spatial Ki67% expression than features from the whole tumor. The Ki67% expression ratio could be predicted with a root mean square error (RMSE) of 1.67%. Quantitative image analysis of DCE-MRI using textural kinetic habitats, has the potential to be used as a non-invasive method for predicting Ki67 percentage and ratio, thus more accurately reporting high KI-67 expression for patient prognosis.

Revisiting Lake Hämelsee: reconstructing abrupt Lateglacial climate transitions using state- of-the-art palaeoclimatological proxies

NASA Astrophysics Data System (ADS)

Engels, Stefan; Hoek, Wim; Lane, Christine; Sachse, Dirk; Wagner-Cremer, Friederike

2015-04-01

Lake Hämelsee (Germany) is one of the northernmost sites in NW Europe that has varved sediments throughout large parts of its Lateglacial and Early Holocene sediment sequence. Previous research on this site has shown its potential, in terms of chronological resolution and palaeoecological reconstructions, for reconstructing the abrupt transitions into and out of the Younger Dryas, the last cold period of the last glacial. The site was revisited during a 1-week summer school for Early Stage Researchers (2013), within the INTIMATE Example training and research project, supported by EU Cost Action ES0907. Two overlapping sediment sequences were retrieved from the centre of the lake during the summer school. These sediments have since formed the basis for follow-up research projects, which have sparked the collaboration of around 30 researchers in 12 laboratories across Europe. A chronological framework for the core has been composed from a combination of varve counting, radiocarbon dating and tephrochronology. Tephrostratigraphic correlations allow direct correlation and precise comparison of the record to marine and ice core records from the North Atlantic region, and other terrestrial European archives. Furthermore, the core is has been subjected to multiple sedimentological (e.g. XRF, loss-on-ignition), geochemical (e.g. lipid biomarkers, GDGTs) and palaeoecological (e.g. pollen, chironomids) proxy-based reconstructions of past environmental and climatic conditions. The results provide important insights into the nature of the abrupt climate transitions of the Lateglacial and Early Holocene, both locally and on a continental scale. The INTIMATE Example participants: Illaria Baneschi, Achim Brauer, Christopher Bronk Ramsey, Renee de Bruijn, Siwan Davies, Aritina Haliuc, Katalin Hubay, Gwydion Jones, Meike Müller, Johanna Menges, Josef Merkt, Tom Peters, Francien Peterse, Anneke ter Schure, Kathrin Schuetrumpf, Richard Staff, Falko Turner, Valerie van den Bos.

Lithostratigraphy and shear-wave velocity in the crystallized Topopah Spring Tuff, Yucca Mountain, Nevada

USGS Publications Warehouse

Buesch, D.C.; Stokoe, K.H.; Won, K.C.; Seong, Y.J.; Jung, J.L.; Schuhen, M.D.

2006-01-01

Evaluation of the potential future response to seismic events of the proposed spent nuclear fuel and high-level radioactive waste repository at Yucca Mountain, Nevada, is in part based on the seismic properties of the host rock, the 12.8-million-year-old Topopah Spring Tuff. Because of the processes that formed the tuff, the densely welded and crystallized part has three lithophysal and three nonlithophysal zones, and each zone has characteristic variations in lithostratigraphic features and structures of the rocks. Lithostratigraphic features include lithophysal cavities; rims on lithophysae and some fractures; spots (which are similar to rims but without an associated cavity or aperture); amounts of porosity resulting from welding, crystallization, and vapor-phase corrosion and mineralization; and fractures. Seismic properties, including shear-wave velocity (Vs), have been measured on 38 pieces of core, and there is a good "first order" correlation with the lithostratigraphic zones; for example, samples from nonlithophysal zones have larger Vs values compared to samples from lithophysal zones. Some samples have Vs values that are outside the typical range for the lithostratigraphic zone; however, these samples typically have one or more fractures, "large" lithophysal cavities, or "missing pieces" relative to the sample size. Shear-wave velocity data measured in the tunnels have similar relations to lithophysal and nonlithophysal rocks; however, tunnel-based values are typically smaller than those measured in core resulting from increased lithophysae and fracturing effects. Variations in seismic properties such as Vs data from small-scale samples (typical and "flawed" core) to larger scale transects in the tunnels provide a basis for merging our understanding of the distributions of lithostratigraphic features (and zones) with a method to scale seismic properties.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verma, Prakash; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu

Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energymore » corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.« less

Use of Relativistic Effective Core Potentials in the Calculation of Electron-Impact Ionization Cross Sections

NASA Technical Reports Server (NTRS)

Huo, Winifred M.; Kim, Yong-Ki

1999-01-01

Based on the Binary-Encounter-Bethe (BEB) model, the advantage of using relativistic effective core potentials (RECP) in the calculation of total ionization cross sections of heavy atoms or molecules containing heavy atoms is discussed. Numerical examples for Ar, Kr, Xe, and WF6 are presented.

Synthesis of bimetallic Pt-Pd core-shell nanocrystals and their high electrocatalytic activity modulated by Pd shell thickness

NASA Astrophysics Data System (ADS)

Li, Yujing; Wang, Zhi Wei; Chiu, Chin-Yi; Ruan, Lingyan; Yang, Wenbing; Yang, Yang; Palmer, Richard E.; Huang, Yu

2012-01-01

Bimetallic Pt-Pd core-shell nanocrystals (NCs) are synthesized through a two-step process with controlled Pd thickness from sub-monolayer to multiple atomic layers. The oxygen reduction reaction (ORR) catalytic activity and methanol oxidation reactivity of the core-shell NCs for fuel cell applications in alkaline solution are systematically studied and compared based on different Pd thickness. It is found that the Pd shell helps to reduce the over-potential of ORR by up to 50mV when compared to commercial Pd black, while generating up to 3-fold higher kinetic current density. The carbon monoxide poisoning test shows that the bimetallic NCs are more resistant to the CO poisoning than Pt NCs and Pt black. It is also demonstrated that the bimetallic Pt-Pd core-shell NCs can enhance the current density of the methanol oxidation reaction, lowering the over-potential by 35 mV with respect to the Pt core NCs. Further investigation reveals that the Pd/Pt ratio of 1/3, which corresponds to nearly monolayer Pd deposition on Pt core NCs, gives the highest oxidation current density and lowest over-potential. This study shows for the first time the systematic investigation of effects of Pd atomic shells on Pt-Pd bimetallic nanocatalysts, providing valuable guidelines for designing high-performance catalysts for fuel cell applications.Bimetallic Pt-Pd core-shell nanocrystals (NCs) are synthesized through a two-step process with controlled Pd thickness from sub-monolayer to multiple atomic layers. The oxygen reduction reaction (ORR) catalytic activity and methanol oxidation reactivity of the core-shell NCs for fuel cell applications in alkaline solution are systematically studied and compared based on different Pd thickness. It is found that the Pd shell helps to reduce the over-potential of ORR by up to 50mV when compared to commercial Pd black, while generating up to 3-fold higher kinetic current density. The carbon monoxide poisoning test shows that the bimetallic NCs are more resistant to the CO poisoning than Pt NCs and Pt black. It is also demonstrated that the bimetallic Pt-Pd core-shell NCs can enhance the current density of the methanol oxidation reaction, lowering the over-potential by 35 mV with respect to the Pt core NCs. Further investigation reveals that the Pd/Pt ratio of 1/3, which corresponds to nearly monolayer Pd deposition on Pt core NCs, gives the highest oxidation current density and lowest over-potential. This study shows for the first time the systematic investigation of effects of Pd atomic shells on Pt-Pd bimetallic nanocatalysts, providing valuable guidelines for designing high-performance catalysts for fuel cell applications. Electronic supplementary information (ESI) available: Supplementary TEM, EELS, EDS, Electro-chemical measurement data can be found. See DOI: 10.1039/c1nr11374g

To core, or not to core: the impact of coring on tree health and a best-practice framework for collecting dendrochronological information from living trees.

PubMed

Tsen, Edward W J; Sitzia, Tommaso; Webber, Bruce L

2016-11-01

Trees are natural repositories of valuable environmental information that is preserved in the growth and structure of their stems, branches and roots. Dendrochronological analyses, based on the counting, crossdating and characterisation of incrementally formed wood rings, offer powerful insights for diverse fields including ecology, climatology and archaeology. The application of this toolset is likely to increase in popularity over coming decades due to advances in the field and a reduction in the cost of analyses. In research settings where the continued value of living trees subject to dendrochronological investigation is important, the use of an increment bore corer to extract trunk tissue is considered the best option to minimise negative impacts on tree health (e.g. stress and fitness). A small and fragmented body of literature, however, reports significant after-effects, and in some cases fatal outcomes, from this sampling technique. As it stands, the literature documenting increment bore coring (IBC) impacts lacks experimental consistency and is poorly replicated, making it difficult for prospective users of the method to assess likely tree responses to coring. This paucity of information has the potential to lead to destructive misuse of the method and also limits its safe implementation in circumstances where the risk of impacts may be appropriate. If IBC is to fulfil its potential as a method of choice across research fields, then we must first address our limited understanding of IBC impacts and provide a framework for its appropriate future use. Firstly, we review the historical context of studies examining the impacts of IBC on trees to identify known patterns, focal issues and biases in existing knowledge. IBC wound responses, particularly those that impact on lumber quality, have been the primary focus of prior studies. No universal treatment was identified that conclusively improved wound healing and few studies have linked wound responses to tree health impacts. Secondly, we build on literature insights using a theoretical approach to identify the most important factors to guide future research involving implementation of IBC, including innate tree characteristics and environmental factors. Thirdly, we synthesise and interrogate the quantitative data available through meta-analysis to identify risk factors for wound reactions. Although poor reporting standards, restricted scopes and a bias towards temperate ecosystems limited quantitative insight, we found that complete cambial wound closure could still harbour high rates of internal trunk decay, and that conditions favouring faster growth generally correlated with reduced indices of internal and external damage in broadleaved taxa. Finally, we propose a framework for guiding best-practice application of IBC to address knowledge gaps and maximise the utility of this method, including standardised reporting indices for identifying and minimising negative impacts on tree health. While IBC is an underutilised tool of ecological enquiry with broad applicability, the method will always incur some risk of negative impacts on the cored tree. We caution that the decision to core, or not to core, must be given careful consideration on a case-by-case basis. In time, we are confident that this choice will be better informed by evidence-based insight. © 2015 Cambridge Philosophical Society.

Analysis of the experimental level scheme of {sup 61}Cu using computational technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gupta, Anuradha, E-mail: annu1gupta1@gmail.com; Verma, Preeti, E-mail: preetiverma130587@gmail.com; Bharti, Arun, E-mail: arunbharti-2003@yahoo.co.in

2015-08-28

The high-spin structure in {sup 61}Cu nucleus is studied in terms of effective two body interaction. In order to take into account the deformed BCS basis, the basis states are expanded in terms of the core eigenfunctions. Yrast band with some other bands havew been obtained and back-bending in moment of inertia has also been calculated and compared with the available experimental data for {sup 61}Cu nucleus. On comparing the available experimental as well as other theoretical data, it is found that the treatment with PSM provides a satisfactory explanation of the available data.

Reduced Wiener Chaos representation of random fields via basis adaptation and projection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsilifis, Panagiotis, E-mail: tsilifis@usc.edu; Department of Civil Engineering, University of Southern California, Los Angeles, CA 90089; Ghanem, Roger G., E-mail: ghanem@usc.edu

2017-07-15

A new characterization of random fields appearing in physical models is presented that is based on their well-known Homogeneous Chaos expansions. We take advantage of the adaptation capabilities of these expansions where the core idea is to rotate the basis of the underlying Gaussian Hilbert space, in order to achieve reduced functional representations that concentrate the induced probability measure in a lower dimensional subspace. For a smooth family of rotations along the domain of interest, the uncorrelated Gaussian inputs are transformed into a Gaussian process, thus introducing a mesoscale that captures intermediate characteristics of the quantity of interest.

Reduced Wiener Chaos representation of random fields via basis adaptation and projection

NASA Astrophysics Data System (ADS)

Tsilifis, Panagiotis; Ghanem, Roger G.

2017-07-01

A new characterization of random fields appearing in physical models is presented that is based on their well-known Homogeneous Chaos expansions. We take advantage of the adaptation capabilities of these expansions where the core idea is to rotate the basis of the underlying Gaussian Hilbert space, in order to achieve reduced functional representations that concentrate the induced probability measure in a lower dimensional subspace. For a smooth family of rotations along the domain of interest, the uncorrelated Gaussian inputs are transformed into a Gaussian process, thus introducing a mesoscale that captures intermediate characteristics of the quantity of interest.

Synthetic Core Promoters as Universal Parts for Fine-Tuning Expression in Different Yeast Species

PubMed Central

2016-01-01

Synthetic biology and metabolic engineering experiments frequently require the fine-tuning of gene expression to balance and optimize protein levels of regulators or metabolic enzymes. A key concept of synthetic biology is the development of modular parts that can be used in different contexts. Here, we have applied a computational multifactor design approach to generate de novo synthetic core promoters and 5′ untranslated regions (UTRs) for yeast cells. In contrast to upstream cis-regulatory modules (CRMs), core promoters are typically not subject to specific regulation, making them ideal engineering targets for gene expression fine-tuning. 112 synthetic core promoter sequences were designed on the basis of the sequence/function relationship of natural core promoters, nucleosome occupancy and the presence of short motifs. The synthetic core promoters were fused to the Pichia pastoris AOX1 CRM, and the resulting activity spanned more than a 200-fold range (0.3% to 70.6% of the wild type AOX1 level). The top-ten synthetic core promoters with highest activity were fused to six additional CRMs (three in P. pastoris and three in Saccharomyces cerevisiae). Inducible CRM constructs showed significantly higher activity than constitutive CRMs, reaching up to 176% of natural core promoters. Comparing the activity of the same synthetic core promoters fused to different CRMs revealed high correlations only for CRMs within the same organism. These data suggest that modularity is maintained to some extent but only within the same organism. Due to the conserved role of eukaryotic core promoters, this rational design concept may be transferred to other organisms as a generic engineering tool. PMID:27973777

Flow Field and Acoustic Predictions for Three-Stream Jets

NASA Technical Reports Server (NTRS)

Simmons, Shaun Patrick; Henderson, Brenda S.; Khavaran, Abbas

2014-01-01

Computational fluid dynamics was used to analyze a three-stream nozzle parametric design space. The study varied bypass-to-core area ratio, tertiary-to-core area ratio and jet operating conditions. The flowfield solutions from the Reynolds-Averaged Navier-Stokes (RANS) code Overflow 2.2e were used to pre-screen experimental models for a future test in the Aero-Acoustic Propulsion Laboratory (AAPL) at the NASA Glenn Research Center (GRC). Flowfield solutions were considered in conjunction with the jet-noise-prediction code JeNo to screen the design concepts. A two-stream versus three-stream computation based on equal mass flow rates showed a reduction in peak turbulent kinetic energy (TKE) for the three-stream jet relative to that for the two-stream jet which resulted in reduced acoustic emission. Additional three-stream solutions were analyzed for salient flowfield features expected to impact farfield noise. As tertiary power settings were increased there was a corresponding near nozzle increase in shear rate that resulted in an increase in high frequency noise and a reduction in peak TKE. As tertiary-to-core area ratio was increased the tertiary potential core elongated and the peak TKE was reduced. The most noticeable change occurred as secondary-to-core area ratio was increased thickening the secondary potential core, elongating the primary potential core and reducing peak TKE. As forward flight Mach number was increased the jet plume region decreased and reduced peak TKE.

Thermal equation of state of hcp-iron: Constraint on the density deficit of Earth's solid inner core: THERMAL EQUATION OF STATE OF HCP-IRON

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fei, Yingwei; Murphy, Caitlin; Shibazaki, Yuki

We conducted high-pressure experiments on hexagonal close packed iron (hcp-Fe) in MgO, NaCl, and Ne pressure-transmitting media and found general agreement among the experimental data at 300 K that yield the best fitted values of the bulk modulus K 0 = 172.7(±1.4) GPa and its pressure derivative K 0'= 4.79(±0.05) for hcp-Fe, using the third-order Birch-Murnaghan equation of state. Using the derived thermal pressures for hcp-Fe up to 100 GPa and 1800 K and previous shockwave Hugoniot data, we developed a thermal equation of state of hcp-Fe. The thermal equation of state of hcp-Fe is further used to calculate themore » densities of iron along adiabatic geotherms to define the density deficit of the inner core, which serves as the basis for developing quantitative composition models of the Earth's inner core. We determine the density deficit at the inner core boundary to be 3.6%, assuming an inner core boundary temperature of 6000 K.« less

Random close packing in protein cores

NASA Astrophysics Data System (ADS)

Gaines, Jennifer C.; Smith, W. Wendell; Regan, Lynne; O'Hern, Corey S.

2016-03-01

Shortly after the determination of the first protein x-ray crystal structures, researchers analyzed their cores and reported packing fractions ϕ ≈0.75 , a value that is similar to close packing of equal-sized spheres. A limitation of these analyses was the use of extended atom models, rather than the more physically accurate explicit hydrogen model. The validity of the explicit hydrogen model was proved in our previous studies by its ability to predict the side chain dihedral angle distributions observed in proteins. In contrast, the extended atom model is not able to recapitulate the side chain dihedral angle distributions, and gives rise to large atomic clashes at side chain dihedral angle combinations that are highly probable in protein crystal structures. Here, we employ the explicit hydrogen model to calculate the packing fraction of the cores of over 200 high-resolution protein structures. We find that these protein cores have ϕ ≈0.56 , which is similar to results obtained from simulations of random packings of individual amino acids. This result provides a deeper understanding of the physical basis of protein structure that will enable predictions of the effects of amino acid mutations to protein cores and interfaces of known structure.

Dependence of core heating properties on heating pulse duration and intensity

NASA Astrophysics Data System (ADS)

Johzaki, Tomoyuki; Nagatomo, Hideo; Sunahara, Atsushi; Cai, Hongbo; Sakagami, Hitoshi; Mima, Kunioki

2009-11-01

In the cone-guiding fast ignition, an imploded core is heated by the energy transport of fast electrons generated by the ultra-intense short-pulse laser at the cone inner surface. The fast core heating (˜800eV) has been demonstrated at integrated experiments with GEKKO-XII+ PW laser systems. As the next step, experiments using more powerful heating laser, FIREX, have been started at ILE, Osaka university. In FIREX-I (phase-I of FIREX), our goal is the demonstration of efficient core heating (Ti ˜ 5keV) using a newly developed 10kJ LFEX laser. In the first integrated experiments, the LFEX laser is operated with low energy mode (˜0.5kJ/4ps) to validate the previous GEKKO+PW experiments. Between the two experiments, though the laser energy is similar (˜0.5kJ), the duration is different; ˜0.5ps in the PW laser and ˜ 4ps in the LFEX laser. In this paper, we evaluate the dependence of core heating properties on the heating pulse duration on the basis of integrated simulations with FI^3 (Fast Ignition Integrated Interconnecting) code system.

Systematic void fraction studies with RELAP5, FRANCESCA and HECHAN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stosic, Z.; Preusche, G.

1996-08-01

In enhancing the scope of standard thermal-hydraulic codes applications beyond its capabilities, i.e. coupling with a one and/or three-dimensional kinetics core model, the void fraction, transferred from thermal-hydraulics to the core model, plays a determining role in normal operating range and high core flow, as the generated heat and axial power profiles are direct functions of void distribution in the core. Hence, it is very important to know if the void quality models in the programs which have to be coupled are compatible to allow the interactive exchange of data which are based on these constitutive void-quality relations. The presentedmore » void fraction study is performed in order to give the basis for the conclusion whether a transient core simulation using the RELAP5 void fractions can calculate the axial power shapes adequately. Because of that, the void fractions calculated with RELAP5 are compared with those calculated by BWR safety code for licensing--FRANCESCA and the best estimate model for pre- and post-dryout calculation in BWR heated channel--HECHAN. In addition, a comparison with standard experimental void-quality benchmark tube data is performed for the HECHAN code.« less

Random close packing in protein cores.

PubMed

Gaines, Jennifer C; Smith, W Wendell; Regan, Lynne; O'Hern, Corey S

2016-03-01

Shortly after the determination of the first protein x-ray crystal structures, researchers analyzed their cores and reported packing fractions ϕ ≈ 0.75, a value that is similar to close packing of equal-sized spheres. A limitation of these analyses was the use of extended atom models, rather than the more physically accurate explicit hydrogen model. The validity of the explicit hydrogen model was proved in our previous studies by its ability to predict the side chain dihedral angle distributions observed in proteins. In contrast, the extended atom model is not able to recapitulate the side chain dihedral angle distributions, and gives rise to large atomic clashes at side chain dihedral angle combinations that are highly probable in protein crystal structures. Here, we employ the explicit hydrogen model to calculate the packing fraction of the cores of over 200 high-resolution protein structures. We find that these protein cores have ϕ ≈ 0.56, which is similar to results obtained from simulations of random packings of individual amino acids. This result provides a deeper understanding of the physical basis of protein structure that will enable predictions of the effects of amino acid mutations to protein cores and interfaces of known structure.

Performance potential of gas-core and fusion rockets - A mission applications survey.

NASA Technical Reports Server (NTRS)

Fishbach, L. H.; Willis, E. A., Jr.

1971-01-01

This paper reports an evaluation of the performance potential of five nuclear rocket engines for four mission classes. These engines are: the regeneratively cooled gas-core nuclear rocket; the light bulb gas-core nuclear rocket; the space-radiator cooled gas-core nuclear rocket; the fusion rocket; and an advanced solid-core nuclear rocket which is included for comparison. The missions considered are: earth-to-orbit launch; near-earth space missions; close interplanetary missions; and distant interplanetary missions. For each of these missions, the capabilities of each rocket engine type are compared in terms of payload ratio for the earth launch mission or by the initial vehicle mass in earth orbit for space missions (a measure of initial cost). Other factors which might determine the engine choice are discussed. It is shown that a 60 day manned round trip to Mars is conceivable.-

A problem in representing the core magnetic field of the earth using spherical harmonics

NASA Technical Reports Server (NTRS)

Carle, H. M.; Harrison, C. G. A.

1982-01-01

Although there are computational advantages to the representation of the earth's magnetic field by spherical harmonic coefficients of the magnetic potential, up to the thirteenth degree and order, the following disadvantages emerge: (1) the use of spherical harmonics of up to a certain degree does not remove wavelengths greater than a certain value from the surface fields, and (2) the total field magnitudes represented by spherical harmonics up to a certain degree have minimum wavelengths equal to the circumference of the earth divided by twice the maximum degree of the harmonic used. The implications of the ways in which surface fields are separated into core and crustal components are discussed, and it is concluded that since field signals are generated in the core, the representation of the core field by spherical harmonics of potential does not adequately represent all core field components.

The dissociation energy of N2

NASA Technical Reports Server (NTRS)

Almloef, Jan; Deleeuw, Bradley J.; Taylor, Peter R.; Bauschlicher, Charles W., Jr.; Siegbahn, Per

1989-01-01

The requirements for very accurate ab initio quantum chemical prediction of dissociation energies are examined using a detailed investigation of the nitrogen molecule. Although agreement with experiment to within 1 kcal/mol is not achieved even with the most elaborate multireference CI (configuration interaction) wave functions and largest basis sets currently feasible, it is possible to obtain agreement to within about 2 kcal/mol, or 1 percent of the dissociation energy. At this level it is necessary to account for core-valence correlation effects and to include up to h-type functions in the basis. The effect of i-type functions, the use of different reference configuration spaces, and basis set superposition error were also investigated. After discussing these results, the remaining sources of error in our best calculations are examined.

How to be a good academic leader.

PubMed

Detsky, Allan S

2011-01-01

Individuals who take on leadership positions in academic health science centers help facilitate the mission of those institutions. However, they are often chosen on the basis of success in the core activities in research, education and patient care rather than on the basis of demonstrated leadership and management skills. Indeed, most academic leaders in the past have "learned on the job." This commentary provides practical advice on how to be an effective leader on the basis of the author's experiences as a Division Head and Chief of Medicine. It covers six themes (vision, managerial style, knowledge, people skills, organizational orientation and personal development) and offers 21 specific suggestions, one for each year of the author's leadership. It is hoped that this experience-derived advice will help future leaders in academic medicine.

Small renal mass biopsy--how, what and when: report from an international consensus panel.

PubMed

Tsivian, Matvey; Rampersaud, Edward N; del Pilar Laguna Pes, Maria; Joniau, Steven; Leveillee, Raymond J; Shingleton, William B; Aron, Monish; Kim, Charles Y; DeMarzo, Angelo M; Desai, Mihir M; Meler, James D; Donovan, James F; Klingler, Hans Christoph; Sopko, David R; Madden, John F; Marberger, Michael; Ferrandino, Michael N; Polascik, Thomas J

2014-06-01

To discuss the use of renal mass biopsy (RMB) for small renal masses (SRMs), formulate technical aspects, outline potential pitfalls and provide recommendations for the practicing clinician. The meeting was conducted as an informal consensus process and no scoring system was used to measure the levels of agreement on the different topics. A moderated general discussion was used as the basis for consensus and arising issues were resolved at this point. A consensus was established and lack of agreement to topics or specific items was noted at this point. Recommended biopsy technique: at least two cores, sampling different tumour regions with ultrasonography being the preferred method of image guidance. Pathological interpretation: 'non-diagnostic samples' should refer to insufficient material, inconclusive and normal renal parenchyma. For non-diagnostic samples, a repeat biopsy is recommended. Fine-needle aspiration may provide additional information but cannot substitute for core biopsy. Indications for RMB: biopsy is recommended in most cases except in patients with imaging or clinical characteristics indicative of pathology (syndromes, imaging characteristics) and cases whereby conservative management is not contemplated. RMB is recommended for active surveillance but not for watchful-waiting candidates. We report the results of an international consensus meeting on the use of RMB for SRMs, defining the technique, pathological interpretation and indications. © 2013 The Authors. BJU International © 2013 BJU International.

Complex Organic Parents during Star-Forming Infall

NASA Astrophysics Data System (ADS)

Drozdovskaya, Maria; Walsh, Catherine; Visser, Ruud; Harsono, Daniel; van Dishoeck, Ewine

2013-07-01

Stars are born upon the gravitation infall of clumps in molecular clouds. Complex organic compounds have been observed to accompany star formation and are also believed to be the simplest ingredients to life. Therefore understanding complex organics under star forming conditions is fundamentally interesting. This work models the formation and distribution of several potential parent species for complex organic compounds, such as formaldehyde (H2CO) and methanol (CH3OH), along trajectories of matter parcels, as they undergo infall from the cold outer envelope towards the hot core region and eventually onto the disk. The code from Visser et al. (2009, 2011) serves as the basis for this research. The gas-phase chemistry network has now been expanded with grain-surface reactions to form CH3OH and, ultimately, larger organics such as methyl formate (HCOOCH3) and dimethyl ether (CH3OCH3). The intention behind this work is to obtain information on complex organic parents in the star formation scenario by means of a physically and chemically robust model. The availability of complex organic compounds will vary depending on where the parent species are abundant, such as in the pre-stellar stage, hot-core, or only in the disk; and where they are available for a sufficient amount of time for the complexity enhancement. Such model-based conclusions can then be used in order to explain the observational data on complex organic compounds.

Students' Energy Understanding Across Biology, Chemistry, and Physics Contexts

NASA Astrophysics Data System (ADS)

Opitz, S. T.; Neumann, K.; Bernholt, S.; Harms, U.

2017-07-01

Energy is considered both as a disciplinary core idea and as a concept cutting across science disciplines. Most previous approaches studied progressing energy understanding in specific disciplinary contexts, while disregarding the relation of understanding across them. Hence, this study provides a systematic analysis of cross-disciplinary energy learning. On the basis of a cross-sectional study with n = 742 students from grades 6, 8, and 10, we analyze students' progression in understanding energy across biology, chemistry, and physics contexts. The study is guided by three hypothetical scenarios that describe how the connection between energy understanding in the three disciplinary contexts changes across grade levels. These scenarios are compared using confirmatory factor analysis (CFA). The results suggest that, from grade 6 to grade 10, energy understanding in the three disciplinary contexts is highly interrelated, thus indicating a parallel progression of energy understanding in the three disciplinary contexts. In our study, students from grade 6 onwards appeared to have few problems to apply one energy understanding across the three disciplinary contexts. These findings were unexpected, as previous research concluded that students likely face difficulties in connecting energy learning across disciplinary boundaries. Potential reasons for these results and the characteristics of the observed cross-disciplinary energy understanding are discussed in the light of earlier findings and implications for future research, and the teaching of energy as a core idea and a crosscutting concept are addressed.

Spatial and temporal trends in short-chain chlorinated paraffins in Lake Ontario sediments.

PubMed

Marvin, C H; Painter, S; Tomy, G T; Stern, G A; Braekevelt, E; Muir, D C G

2003-10-15

Short-chain chlorinated paraffins (polychlorinated-[C10-C13]-n-alkanes) were measured in Lake Ontario sediments collected during a lake-wide survey to characterize spatial and temporal trends in contamination. The Lake Ontario average SCCP sediment concentration was 49 ng/g (dry wt), which was somewhat higher than the lake-wide average for sigmaDDT (32 ng/g). Individual stations in each of the depositional basins exhibited the highest concentrations, ranging from 147 ng/g (dry wt) to 410 ng/g at an index station in the Niagara (western) basin. Relative average contributions of the carbon chain groups to total SCCPs on a lake-wide basis were as follows: sigmaC10 = 24%, sigmaC11 = 35%, sigmaC12 = 34%, sigmaC13 = 6.6%. Assessment of core profiles and estimates of SCCP fluxes indicated that an area of the western end of Lake Ontario is heavily impacted (SCCP flux of 170 microg/m2 yr) and potentially influenced by local industrial sources of SCCPs. Maximum accumulation of SCCPs in this area of the western basin occurred in the mid-1970s. In contrast, SCCP concentrations in a core from a site in the central area of the lake (SCCP flux of 8.0 microg/m2 yr) were more similar to levels characteristic of remote locations primarily impacted by atmospheric sources.

Core Values as the Basis for Teacher Education for Inclusion

ERIC Educational Resources Information Center

Watkins, Amanda; Donnelly, Verity

2014-01-01

Teacher education issues are high on the policy agenda across Europe. "The United Nations Convention on the Rights of People with Disabilities" (2006) is gaining momentum and providing a lever for change. Article 24 covers many aspects of education and the UN Handbook for Parliamentarians on the Convention argues that inclusive education…

Atypical Pulvinar-Cortical Pathways During Sustained Attention Performance in Children with Attention-Deficit/Hyperactivity Disorder

ERIC Educational Resources Information Center

Li, Xiaobo; Sroubek, Ariane; Kelly, Mary S.; Lesser, Iris; Sussman, Elyse; He, Yong; Branch, Craig; Foxe, John J.

2012-01-01

Objective: The neurobiological basis of inattentiveness, a core feature of attention-deficit/hyperactivity disorder (ADHD), is not yet well understood. Structural abnormalities in thalamus, especially the pulvinar nuclei, have recently been reported in ADHD. Pulvinar nuclei maintain reciprocal connections with cortical/subcortical areas, and play…

Graduating Work-Ready Professionals: Research Competency as a Critical Curriculum Component

ERIC Educational Resources Information Center

Weston, Kathryn M.; Mullan, Judy R.; Rich, Warren C.; Crowther, Shelley; Bushnell, John A.; McLennan, Peter L.

2017-01-01

Research skills are fundamental to the building of the evidence basis of professional practice, are at the core of lifelong professional learning and are the keys to discovery, innovation and knowledge transfer. Research competency is thus increasingly recognised as an important educational goal for graduates in many professions. This paper…

Articulation Activity for Accounting Programs: Project Results and Descriptive Report. Final Report.

ERIC Educational Resources Information Center

Adams, Esther

In response to the need for a basic articulated accounting curriculum providing for a smooth transition from the secondary to the postsecondary level, Blackhawk Technical Institute (BTI) conducted a project to develop a master list of accounting competencies as the basis of a core accounting curriculum; to determine competency standards; to…

The Heart of the New SACE

ERIC Educational Resources Information Center

Gibbons, J. A.

2006-01-01

The SACE Review proposes that a set of knowledge, skills and dispositions called capabilities should form the core of the new SACE. As the Review emphasises, there must be widespread, systematic research and discussion on the range and nature of the capabilities. The SACE Review suggests five capabilities as a basis for discussion. This paper is…

Fear and Loathing in Neoliberalism: School Leader Responses to Policy Layers

ERIC Educational Resources Information Center

Pinto, Laura Elizabeth

2015-01-01

Since the election of a Liberal government in 2003, Ontario's core education policy has remained largely unchanged; yet schools have been bombarded with mandatory, prescriptive "policy layers" released on an annual basis consistent with neoliberalism. The purpose of this study is to understand how leaders cope with the sheer volume of…

Towards Accurate Ab Initio Predictions of the Spectrum of Methane

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Kwak, Dochan (Technical Monitor)

2001-01-01

We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

The Next Generation of Science Standards: Implications for Biology Education

ERIC Educational Resources Information Center

Bybee, Rodger W.

2012-01-01

The release of A Framework for K-12 Science Education: Practices, Crosscutting Concepts, and Core Ideas (NRC, 2012) provides the basis for the next generation of science standards. This article first describes that foundation for the life sciences; it then presents a draft standard for natural selection and evolution. Finally, there is a…

Mental Indices in Consumers with Disabilities. Research Brief. Summer 2014

ERIC Educational Resources Information Center

Sheppard-Jones, Kathy; Butler, Laura Smith; Prout, H. Thompson

2014-01-01

Kentucky's National Core Indicators project exists to develop a set of data elements that are used to report, on a statewide and national basis, the quality of services supporting people with disabilities. This is accomplished in Kentucky by performing a minimum of 400 direct interviews with consumers and their families annually. Collected data…

77 FR 27530 - Self-Regulatory Organizations; Chicago Mercantile Exchange Inc.; Notice of Filing and Order...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-10

... number of the policies underlying the Exchange Act, such as promoting market transparency for derivatives... Statutory Basis for, the Proposed Rule Change CME is registered as a derivatives clearing organization with... adopted a number of new regulations designed to implement the core principles for derivatives clearing...

What Makes Us Tick...Tock?

ERIC Educational Resources Information Center

Talbot, Kristen; Hug, Barbara

2013-01-01

Teachers often ask: How can I engage my students in the study of "real" science? The answer can be found in the National Research Council's "A Framework for K-12 Science Education: Practices, Crosscutting Concepts, and Core Ideas" (NRC 2012). This framework calls for a new approach to science education and is the basis for…

Phylogeny and taxonomic revision of the Planistromellaceae including its coelomycetous anamorphs: contributions towards a monograph of the genus Kellermania

USDA-ARS?s Scientific Manuscript database

The core species of the family Planistromellaceae are included in the teleomorphic genera Planistroma and Planistromella and their anamorphic, coelomycetous genera Alpakesa, Kellermania, and Piptarthron. These genera have been defined primarily on the basis of ascospore septation or number of conidi...

The Oregon Experiment.

ERIC Educational Resources Information Center

Alexander, Christopher; And Others

This is the third of three works that lay the basis for a new approach to architecture, building, and planning. At the core of these books is the idea that people should design for themselves their own houses, streets, and communities. Although the idea implies a radical transformation of the architectural profession, it comes from the observation…

Possibility Thinking: Culminative Studies of an Evidence-Based Concept Driving Creativity?

ERIC Educational Resources Information Center

Craft, Anna; Cremin, Teresa; Burnard, Pamela; Dragovic, Tatjana; Chappell, Kerry

2013-01-01

The authors have, for some years, studied the concept of "possibility thinking" (PT), or "what if" and "as if" thinking in children aged 3-11, which generates novelty -- and the pedagogical strategies which foster it. They have argued, on the basis of previous qualitative studies, that "PT" is at the core of…

Automation Marketplace 2010: New Models, Core Systems

ERIC Educational Resources Information Center

Breeding, Marshall

2010-01-01

In a year when a difficult economy presented fewer opportunities for immediate gains, the major industry players have defined their business strategies with fundamentally different concepts of library automation. This is no longer an industry where companies compete on the basis of the best or the most features in similar products but one where…

A Survey of Managed Care Education at Optometry Schools.

ERIC Educational Resources Information Center

Soroka, Mort; Reis, Lesley

2003-01-01

Studied the courses and topics offered at schools of optometry and the total hours devoted to managed care. Responses from the 17 schools of optometry reveal significant variations in curricular coverage of managed care, although a core set of materials was found to exist that could be the basis for more standard curriculum. (SLD)

Intercomparison of radiocarbon bomb pulse and 210Pb age models. A study in a peat bog core from North Poland

NASA Astrophysics Data System (ADS)

Piotrowska, Natalia; De Vleeschouwer, François; Sikorski, Jarosław; Pawlyta, Jacek; Fagel, Nathalie; Le Roux, Gaël; Pazdur, Anna

2010-04-01

Radiocarbon and 210Pb were measured on the uppermost 40 cm of a Wardenaar peat core retrieved from a Baltic raised bog at Słowińskie Błota (Pomerania, North Poland). This site is the subject of ongoing multiproxy studies covering the last 1300 years. Radiocarbon age model was constructed on the basis of 14 AMS dates obtained on selected Sphagnum spp. fragments, with use of P_Sequence tool. We present here a comparison of this model with the age model obtained using CRS model classically applied to 210Pb measurements.

Discrimination in a universal health system: explaining socioeconomic waiting time gaps.

PubMed

Johar, Meliyanni; Jones, Glenn; Keane, Micheal P; Savage, Elizabeth; Stavrunova, Olena

2013-01-01

One of the core goals of a universal health care system is to eliminate discrimination on the basis of socioeconomic status. We test for discrimination using patient waiting times for non-emergency treatment in public hospitals. Waiting time should reflect patients' clinical need with priority given to more urgent cases. Using data from Australia, we find evidence of prioritisation of the most socioeconomically advantaged patients at all quantiles of the waiting time distribution. These patients also benefit from variation in supply endowments. These results challenge the universal health system's core principle of equitable treatment. Copyright © 2012 Elsevier B.V. All rights reserved.

Grain orientation in lunar soil

NASA Technical Reports Server (NTRS)

Mahmood, A.; Mitchell, J. K.; Carrier, W. D., III

1974-01-01

Orientation of lunar soil particles in a vertical plane, as seen in the radiographs of core tubes was characterized by preparing orientation diagrams for the different stratigraphic units. Radiographs of double-core drive tubes 64001/64002, 60009/60010, and 60013/60014 were used. The orientation results reinforced the stratigraphic differences. Another source of fabric data was the laboratory-deposited sample 14163,148. The artificial deposition results showed that the grain arrangements were dependent upon the method of deposition. These results from lunar soil and other data from a crushed basalt simulant can be a basis for the inference that lunar soil grain orientation and properties are useful in interpreting lunar surface history.

Publications - GMC 232 | Alaska Division of Geological & Geophysical

Science.gov Websites

Surveys Skip to content State of Alaska myAlaska My Government Resident Business in Alaska DGGS GMC 232 Publication Details Title: Petrographic analysis and formation damage potential of core Reference Hickey, J.J., 1994, Petrographic analysis and formation damage potential of core plugs (12,017

Waterlike anomalies in a two-dimensional core-softened potential

NASA Astrophysics Data System (ADS)

Bordin, José Rafael; Barbosa, Marcia C.

2018-02-01

We investigate the structural, thermodynamic, and dynamic behavior of a two-dimensional (2D) core-corona system using Langevin dynamics simulations. The particles are modeled by employing a core-softened potential which exhibits waterlike anomalies in three dimensions. In previous studies in a quasi-2D system a new region in the pressure versus temperature phase diagram of structural anomalies was observed. Here we show that for the two-dimensional case two regions in the pressure versus temperature phase diagram with structural, density, and diffusion anomalies are observed. Our findings indicate that, while the anomalous region at lower densities is due the competition between the two length scales in the potential at higher densities, the anomalous region is related to the reentrance of the melting line.

High-level ab initio potential energy surface and dynamics of the F– + CH3I SN2 and proton-transfer reactions† †Electronic supplementary information (ESI) available: Benchmark classical and adiabatic relative energies (Table S1), vibrational frequencies of all the stationary points (Tables S2 and S3), direct/indirect trajectory separation function parameters (Table S4), entrance-channel potential (Fig. S1), structures of the minima and saddle points corresponding to the abstraction channel (Fig. S2), reaction probabilities (Fig. S3), trajectory integration time distributions (Fig. S4), trajectory integration time vs. I– velocity distributions (Fig. S5), and mechanism-specific reaction probabilities (Fig. S6). See DOI: 10.1039/c7sc00033b Click here for additional data file.

PubMed Central

Olasz, Balázs; Szabó, István

2017-01-01

Bimolecular nucleophilic substitution (SN2) and proton transfer are fundamental processes in chemistry and F– + CH3I is an important prototype of these reactions. Here we develop the first full-dimensional ab initio analytical potential energy surface (PES) for the F– + CH3I system using a permutationally invariant fit of high-level composite energies obtained with the combination of the explicitly-correlated CCSD(T)-F12b method, the aug-cc-pVTZ basis, core electron correlation effects, and a relativistic effective core potential for iodine. The PES accurately describes the SN2 channel producing I– + CH3F via Walden-inversion, front-side attack, and double-inversion pathways as well as the proton-transfer channel leading to HF + CH2I–. The relative energies of the stationary points on the PES agree well with the new explicitly-correlated all-electron CCSD(T)-F12b/QZ-quality benchmark values. Quasiclassical trajectory computations on the PES show that the proton transfer becomes significant at high collision energies and double-inversion as well as front-side attack trajectories can occur. The computed broad angular distributions and hot internal energy distributions indicate the dominance of indirect mechanisms at lower collision energies, which is confirmed by analyzing the integration time and leaving group velocity distributions. Comparison with available crossed-beam experiments shows usually good agreement. PMID:28507692

Social place as a location of potential core transmitters-implications for the targeted control of sexually transmitted disease transmission in urban areas.

PubMed

Jennings, Jacky M; Polk, Sarah; Fichtenberg, Caroline; Chung, Shang-en; Ellen, Jonathan M

2015-11-01

Places are an important determinant of risk for sexually transmitted infection (STI) acquisition and transmission. We sought to identify social places that are critical for targeted STI control activities. The objective of this study was to determine whether sex partner meeting places characterized by drug markets, sex markets, and separately, drug and/or sex markets were more likely to have potential core transmitters as compared with other sex partner meeting places in one urban setting. In 2008-2009, heterosexual sex partner places or venues were identified in Baltimore, MD using a venue-based study approach. A total of 1334 participants aged 18 to 35 years were enrolled at 85 venues. In those participants, 39 potential core transmitters were identified and 31% of venues had at least one potential core transmitter. In final age-adjusted and gender-adjusted models, core transmitters were significantly more likely to be identified at drug markets (OR = 1.37; 95% CI = 1.23-1.53), sex markets (OR = 1.27; 95% CI = 1.14-1.41), and drug and/or sex markets (OR = 1.49; 95% CI = 1.32-1.68). This study identified key characteristics of venues, such as drug and sex market activity, that may be important in identifying places for the targeted control of STI transmission. Copyright © 2015 Elsevier Inc. All rights reserved.

Evaluating genetic diversity and constructing core collections of Chinese Lentinula edodes cultivars using ISSR and SRAP markers.

PubMed

Liu, Jun; Wang, Zhuo-Ren; Li, Chuang; Bian, Yin-Bing; Xiao, Yang

2015-06-01

Genetic diversity among 89 Chinese Lentinula edodes cultivars was analyzed by inter-simple sequence repeat (ISSR) and sequence-related amplified polymorphism (SRAP) markers. A 123 out of 126 ISSR loci (97.62%) and 108 out of 129 SRAP loci (83.73%) were polymorphic between two or more strains. A dendrogram constructed by cluster analysis based on the ISSR and SRAP markers separated the L. edodes strains into two major groups, of which group B was further divided into five subgroups. Clustering results also showed a positive correlation with the main agronomic traits of the strains, and that strains with similar traits clustered together into the same groups or subgroups in most cases. The average coefficient of pairwise genetic similarity was 0.820 (range: 0.576-0.988). Compared to the wild strains, Chinese L. edodes cultivars indicated a lower level of genetic diversity. Two preliminary core collections of L. edodes, Core1 and Core2, were established based on the ISSR and SRAP data, respectively. Core1 was constructed by the advanced M (maximization) strategy using the PowerCore version 1.0 software and contained 21 strains, whereas Core2 was created by the allele preferred sampling strategy using the cluster method and contained 18 strains. Both core collections were highly representative of the genetic diversity of the original germplasm, as confirmed by the values of Na (observed number of alleles), Ne (effective number of alleles), H (Nei's gene diversity) and I (Shannon's information index), as well as results of principal coordinate analysis. The loci retention ratio of Core1 (99.61%) was higher than that of Core2 (97.65%). Moreover, Core1 contained strains with more types of agronomic traits than those in Core2. This study builds the basis for further effective protection, management and use of L. edodes germplasm resource. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Porous Core-Shell Nanostructures for Catalytic Applications

NASA Astrophysics Data System (ADS)

Ewers, Trevor David

Porous core-shell nanostructures have recently received much attention for their enhanced thermal stability. They show great potential in the field of catalysis, as reactant gases can diffuse in and out of the porous shell while the core particle is protected from sintering, a process in which particles coalesce to form larger particles. Sintering is a large problem in industry and is the primary cause of irreversible deactivation. Despite the obvious advantages of high thermal stability, porous core-shell nanoparticles can be developed to have additional interactive properties from the combination of the core and shell together, rather than just the core particle alone. This dissertation focuses on developing new porous core-shell systems in which both the core and shell take part in catalysis. Two types of systems are explored; (1) yolk-shell nanostructures with reducible oxide shells formed using the Kirkendall effect and (2) ceramic-based porous oxide shells formed using sol-gel chemistry. Of the Kirkendall-based systems, Au FexOy and Cu CoO were synthesized and studied for catalytic applications. Additionally, ZnO was explored as a potential shelling material. Sol-gel work focused on optimizing synthetic methods to allow for coating of small gold particles, which remains a challenge today. Mixed metal oxides were explored as a shelling material to make dual catalysts in which the product of a reaction on the core particle becomes a reactant within the shell.

Phase transition analysis of V-shaped liquid crystal: Combined temperature-dependent FTIR and density functional theory approach

NASA Astrophysics Data System (ADS)

Singh, Swapnil; Singh, Harshita; Karthick, T.; Tandon, Poonam; Prasad, Veena

2018-01-01

Temperature-dependent Fourier transform infrared spectroscopy (FTIR) combined with density functional theory (DFT) is employed to study the mechanism of phase transitions of V-shaped bent-core liquid crystal. Since it has a large number of flexible bonds, one-dimensional potential energy scan (PES) was performed on the flexible bonds and predicted the most stable conformer I. A detailed analysis of vibrational normal modes of conformer I have been done on the basis of potential energy distribution. The good agreement between the calculated spectrum of conformer I and observed FTIR spectrum at room temperature validates our theoretical structure model. Furthermore, the prominent changes observed in the stretching vibrational bands of CH3/CH2, Cdbnd O, ring CC, ring CO, ring CH in-plane bending, and ring CH out-of-plane bending at Iso → nematic phase transition (at 155 °C) have been illustrated. However, the minor changes in the spectral features observed for the other phase transitions might be due to the shape or bulkiness of molecules. Combined FTIR and PES study beautifully explained the dynamics of the molecules, molecular realignment, H-bonding, and conformational changes at the phase transitions.

Current-Induced Transistor Sensorics with Electrogenic Cells

PubMed Central

Fromherz, Peter

2016-01-01

The concepts of transistor recording of electroactive cells are considered, when the response is determined by a current-induced voltage in the electrolyte due to cellular activity. The relationship to traditional transistor recording, with an interface-induced response due to interactions with the open gate oxide, is addressed. For the geometry of a cell-substrate junction, the theory of a planar core-coat conductor is described with a one-compartment approximation. The fast electrical relaxation of the junction and the slow change of ion concentrations are pointed out. On that basis, various recording situations are considered and documented by experiments. For voltage-gated ion channels under voltage clamp, the effects of a changing extracellular ion concentration and the enhancement/depletion of ion conductances in the adherent membrane are addressed. Inhomogeneous ion conductances are crucial for transistor recording of neuronal action potentials. For a propagating action potential, the effects of an axon-substrate junction and the surrounding volume conductor are distinguished. Finally, a receptor-transistor-sensor is described, where the inhomogeneity of a ligand–activated ion conductance is achieved by diffusion of the agonist and inactivation of the conductance. Problems with regard to a development of reliable biosensors are mentioned. PMID:27120627

[Preparedness for influenza A/H5N1 pandemic in Niger: a study on health care workers' knowledge and global organization of health activities].

PubMed

d'Alessandro, E; Soula, G; Jaffré, Y; Gourouza, B; Adehossi, E; Delmont, J

2012-02-01

In industrialized countries, the emergence of potentially pandemic influenza virus has invited reactions consistent with the potential threat represented by these infectious agents. However, with globalization, controlling epidemics depends as much on an effective global coordination of control methods as on preparedness of northern and southern national health care systems, at the core of which are health care workers. Our study was conducted in the National Hospital of Niamey, the main Nigerian hospital. Its objective was to evaluate the knowledge of health care professionals regarding flu pandemic and control of infection. We interviewed 178 nursing staff, doctors and paramedics on the basis of a survey. This study - the first to our knowledge to explore these issues in the African context-revealed that caregivers have a rather good mastery of theoretical knowledge. Nevertheless, beyond theoretical knowledge, miscellaneous factors compromise the effectiveness of the health care structure. Some of them seem to occupy a critical position, particularly the absence of shared references among sanitary authorities and health care professionals, and the weaknesses of global coordination of preventive activities and case management.

MRCI study on transition dipole moments and transition probabilities of 18 low-lying states of CP+ cation

NASA Astrophysics Data System (ADS)

Zhou, Dan; Wang, Kedong; Li, Xue

2018-07-01

This study calculates the potential energy curves of 18 Λ-S and 50 Ω states, which arise from the C(3Pg) + P+(3Pg) dissociation channel of the CP+ cation. The calculations are made using the CASSCF method, followed by the icMRCI approach with the Davidson correction. Core-valence correlation and scalar relativistic corrections, as well as extrapolation to the complete basis set limit are included. The transition dipole moments are computed for 25 pairs of Λ-S states. The spin-orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The Franck-Condon factors and Einstein coefficients of emissions are calculated. Radiative lifetimes are obtained for several vibrational levels of some states. The transitions are evaluated and spectroscopic measurement schemes for observing these Λ-S states are proposed. The potential energy curves, spectroscopic constants, vibrational levels, transition dipole moments, and transition probabilities reported in this paper can be considered to be very accurate and reliable. Because no experimental observations are currently available, the results obtained here can be used as guidelines for the detection of these states in appropriate spectroscopy experiments, in particular for observations in stellar atmospheres and in interstellar space.

Hypervelocity Impact Behaviour of CFRP-A1/HC Sandwich Panel: Finite-Element Studies

NASA Astrophysics Data System (ADS)

Phadnis, Vaibhav A.; Roy, Anish; Silberschmidt, Vadim V.

2014-06-01

The mechanical response of CFRP-Al/HC (carbon fibre- reinforced/epoxy composite face sheets with Al honeycomb core) sandwich panels to hyper-velocity impact ( 1 km/s) is studied using a finite-element model developed in ABAQUS/Explicit. The intraply damage of CFRP face sheets is analysed by the means of a user-defined material model (VUMAT) employing a combination of Hashin and Puck criteria and delamination is modelled using cohesive-zone elements. The damage of Al/HC core is assessed on the basis of a Johnson-Cook dynamic failure model while its hydrodynamic response is captured using the Mie- Gruneisen equation of state. The results obtained with the developed finite-element model showed a reasonable correlation to experimental damage patterns. The surface peeling of both face sheets was evident, with a significant delamination around the impact location accompanied by crushing of HC core.

Finite element analysis of hypervelocity impact behaviour of CFRP-Al/HC sandwich panel

NASA Astrophysics Data System (ADS)

Phadnis, Vaibhav A.; Silberschmidt, Vadim V.

2015-09-01

The mechanical response of CFRP-Al/HC (carbon fibre-reinforced/epoxy composite face sheets with Al honeycomb core) sandwich panels to hyper-velocity impact (up to 1 km/s) is studied using a finite-element model developed in ABAQUS/Explicit. The intraply damage of CFRP face sheets is analysed by mean of a user-defined material model (VUMAT) employing a combination of Hashin and Puck criteria, delamination modelled using cohesive-zone elements. The damaged Al/HC core is assessed on the basis of a Johnson Cook dynamic failure model while its hydrodynamic response is captured using the Mie-Gruneisen equation of state. The results obtained with the developed finite-element model showed a reasonable correlation to experimental damage patterns. The surface peeling of both face sheets was evident, with a significant delamination around the impact location accompanied by crushing HC core.

A fiber-optic sensor based on no-core fiber and Faraday rotator mirror structure

NASA Astrophysics Data System (ADS)

Lu, Heng; Wang, Xu; Zhang, Songling; Wang, Fang; Liu, Yufang

2018-05-01

An optical fiber sensor based on the single-mode/no-core/single-mode (SNS) core-offset technology along with a Faraday rotator mirror structure has been proposed and experimentally demonstrated. A transverse optical field distribution of self-imaging has been simulated and experimental parameters have been selected under theoretical guidance. Results of the experiments demonstrate that the temperature sensitivity of the sensor is 0.0551 nm/°C for temperatures between 25 and 80 °C, and the correlation coefficient is 0.99582. The concentration sensitivity of the device for sucrose and glucose solutions was found to be as high as 12.5416 and 6.02248 nm/(g/ml), respectively. Curves demonstrating a linear fit between wavelength shift and solution concentration for three different heavy metal solutions have also been derived on the basis of experimental results. The proposed fiber-optic sensor design provides valuable guidance for the measurement of concentration and temperature.

Fine-needle aspiration cytology of hemangiopericytoma: report of two cases.

PubMed

Sawh, R N; Lele, S M; Borkowski, J; Ventura, K C; Zaharopoulos, P; Logroño, R

2000-09-01

The fine-needle aspiration biopsy (FNAB) findings in two cases of hemangiopericytoma (HP), arising in the parotid gland and on the inner chest wall, respectively, are reported. Smear preparations in each case showed cytologic features of an undifferentiated spindle-cell neoplasm, whereas a core needle biopsy specimen of the chest wall mass showed a spindle-cell tumor with a "staghorn-like" arrangement of endothelium-lined vascular channels. Immunostains performed on this core biopsy, and on the surgical resection specimens in both cases, showed positive staining of tumor cells for vimentin and CD34, with negative staining for a variety of smooth muscle, epithelial, neural, and neuroendocrine markers. Electron microscopy performed in one case further supported the diagnosis of HP. With adequate sampling and appropriate use of ancillary studies, a diagnosis of HP can be reliably suggested on the basis of FNAB and core biopsy of a soft-tissue mass. Copyright 2000 Wiley-Liss, Inc.

Reward system and addiction: what dopamine does and doesn't do.

PubMed

Di Chiara, Gaetano; Bassareo, Valentina

2007-02-01

Addictive drugs share with palatable food the property of increasing extracellular dopamine (DA), preferentially in the nucleus accumbens shell rather than in the core. However, by acting directly on the brain, drugs bypass the adaptive mechanisms (habituation) that constrain the responsiveness of accumbens shell DA to food reward, abnormally facilitating Pavlovian incentive learning and promoting the acquisition of abnormal DA-releasing properties by drug conditioned stimuli. Thus, whereas Pavlovian food conditioned stimuli release core but not shell DA, drug conditioned stimuli do the opposite, releasing shell but not core DA. This process, which results in the acquisition of excessive incentive-motivational properties by drug conditioned stimuli, initiates the drug addiction process. Neuroadaptive processes related to the chronic influence of drugs on subcortical DA might secondarily impair the function of prefronto-striatal loops, resulting in impairments in impulse control and decision making that form the basis for the compulsive feature of drug seeking and its relapsing character.

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Arnold, James (Technical Monitor)

1998-01-01

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

A protocol for developing, disseminating, and implementing a core outcome set for pre-eclampsia.

PubMed

Duffy, James M N; van 't Hooft, Janneke; Gale, Chris; Brown, Mark; Grobman, William; Fitzpatrick, Ray; Karumanchi, S Ananth; Lucas, Nuala; Magee, Laura; Mol, Ben; Stark, Michael; Thangaratinam, Shakila; Wilson, Mathew; von Dadelszen, Peter; Williamson, Paula; Khan, Khalid S; Ziebland, Sue; McManus, Richard J

2016-10-01

Pre-eclampsia is a serious complication of pregnancy and contributes to maternal and offspring mortality and morbidity. Randomised controlled trials evaluating therapeutic interventions for pre-eclampsia have reported many different outcomes and outcome measures. Such variation contributes to an inability to compare, contrast, and combine individual studies, limiting the usefulness of research to inform clinical practice. The development and use of a core outcome set would help to address these issues ensuring outcomes important to all stakeholders, including patients, will be collected and reported in a standardised fashion. An international steering group including healthcare professionals, researchers, and patients, has been formed to guide the development of this core outcome set. Potential outcomes will be identified through a comprehensive literature review and semi-structured interviews with patients. Potential core outcomes will be entered into an international, multi-perspective online Delphi survey. All key stakeholders, including healthcare professionals, researchers, and patients will be invited to participate. The modified Delphi method encourages whole and stakeholder group convergence towards consensus 'core' outcomes. Once core outcomes have been agreed upon it is important to determine how they should be measured. The truth, discrimination, and feasibility assessment framework will assess the quality of potential outcome measures. High quality outcome measures will be associated with core outcomes. Mechanisms exist to disseminate and implement the resulting core outcome set within an international context. Embedding the core outcome set within future clinical trials, systematic reviews, and clinical practice guidelines could make a profound contribution to advancing the usefulness of research to inform clinical practice, enhance patient care, and improve maternal and offspring outcomes. The infrastructure created by developing a core outcome set for pre-eclampsia could be leveraged in other settings, for example selecting research priorities and clinical practice guideline development. PROSPECTIVE REGISTRATION: [1] Core Outcome Measures in Effectiveness Trials (COMET) registration number: 588. [2] International Prospective Register of Systematic Reviews (PROSPERO) registration number: CRD42015015529. Copyright © 2016 International Society for the Study of Hypertension in Pregnancy. Published by Elsevier B.V. All rights reserved.

Core-shell microparticles for protein sequestration and controlled release of a protein-laden core.

PubMed

Rinker, Torri E; Philbrick, Brandon D; Temenoff, Johnna S

2017-07-01

Development of multifunctional biomaterials that sequester, isolate, and redeliver cell-secreted proteins at a specific timepoint may be required to achieve the level of temporal control needed to more fully regulate tissue regeneration and repair. In response, we fabricated core-shell heparin-poly(ethylene-glycol) (PEG) microparticles (MPs) with a degradable PEG-based shell that can temporally control delivery of protein-laden heparin MPs. Core-shell MPs were fabricated via a re-emulsification technique and the number of heparin MPs per PEG-based shell could be tuned by varying the mass of heparin MPs in the precursor PEG phase. When heparin MPs were loaded with bone morphogenetic protein-2 (BMP-2) and then encapsulated into core-shell MPs, degradable core-shell MPs initiated similar C2C12 cell alkaline phosphatase (ALP) activity as the soluble control, while non-degradable core-shell MPs initiated a significantly lower response (85+19% vs. 9.0+4.8% of the soluble control, respectively). Similarly, when degradable core-shell MPs were formed and then loaded with BMP-2, they induced a ∼7-fold higher C2C12 ALP activity than the soluble control. As C2C12 ALP activity was enhanced by BMP-2, these studies indicated that degradable core-shell MPs were able to deliver a bioactive, BMP-2-laden heparin MP core. Overall, these dynamic core-shell MPs have the potential to sequester, isolate, and then redeliver proteins attached to a heparin core to initiate a cell response, which could be of great benefit to tissue regeneration applications requiring tight temporal control over protein presentation. Tissue repair requires temporally controlled presentation of potent proteins. Recently, biomaterial-mediated binding (sequestration) of cell-secreted proteins has emerged as a strategy to harness the regenerative potential of naturally produced proteins, but this strategy currently only allows immediate amplification and re-delivery of these signals. The multifunctional, dynamic core-shell heparin-PEG microparticles presented here overcome this limitation by sequestering proteins through a PEG-based shell onto a protein-protective heparin core, temporarily isolating bound proteins from the cellular microenvironment, and re-delivering proteins only after degradation of the PEG-based shell. Thus, these core-shell microparticles have potential to be a novel tool to harness and isolate proteins produced in the cellular environment and then control when proteins are re-introduced for the most effective tissue regeneration and repair. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Synthesis and characterization of barium silicide (BaSi2) nanowire arrays for potential solar applications.

PubMed

Pokhrel, Ankit; Samad, Leith; Meng, Fei; Jin, Song

2015-11-07

In order to utilize nanostructured materials for potential solar and other energy-harvesting applications, scalable synthetic techniques for these materials must be developed. Herein we use a vapor phase conversion approach to synthesize nanowire (NW) arrays of semiconducting barium silicide (BaSi2) in high yield for the first time for potential solar applications. Dense arrays of silicon NWs obtained by metal-assisted chemical etching were converted to single-crystalline BaSi2 NW arrays by reacting with Ba vapor at about 930 °C. Structural characterization by X-ray diffraction and high-resolution transmission electron microscopy confirm that the converted NWs are single-crystalline BaSi2. The optimal conversion reaction conditions allow the phase-pure synthesis of BaSi2 NWs that maintain the original NW morphology, and tuning the reaction parameters led to a controllable synthesis of BaSi2 films on silicon substrates. The optical bandgap and electrochemical measurements of these BaSi2 NWs reveal a bandgap and carrier concentrations comparable to previously reported values for BaSi2 thin films.

How Does Amino Acid Ligand Modulate Au Core Structure and Characteristics in Peptide Coated Au Nanocluster?

PubMed

Li, Nan; Li, Xu; Zhao, Hongkang; Zhao, Lina

2018-03-01

The atomic structures and the corresponding physicochemical properties of peptide coated Au nanoclusters determine their distinctive biological targeting applications. To learn the modulation of amino acid ligand on the atomic structure and electronic characteristics of coated Au core is the fundamental knowledge for peptide coated Au nanocluster design and construction. Based on our recent coated Au nanocluster configuration study (Nanoscale, 2016, 8, 11454), we built the typically simplified Au13(Cys-Au-Cys) system to more clearly learn the basic modulation information of amino acid ligand on Au core by the density functional theory (DFT) calculations. There are two isomers as ligand adjacent bonding (Iso1) and diagonal bonding (Iso2) to Au13 cores. The geometry optimizations indicate the adjacent bonding Iso1 is more stable than Iso2. More important, the Au13 core of Iso1 distorts much more significantly than that of Iso2 by Cys-Au-Cys bonding through the root-mean-square deviation (RMSD) analysis, which modulate their electronic characteristics in different ways. In addition, the frontier molecular orbital results of Au13(Cys-Au-Cys) isomers confirm that the Au cores mainly determine the blue shifts of Au13(Cys-Au-Cys) systems versus the original Au13 core in their UV-visible absorption spectrum studies. The configuration of Au13 core performs deformation under Cys-Au-Cys ligand modulation to reach new stability with distinct atomic structure and electronic properties, which could be the theory basis for peptide coated AuNCs design and construction.

High-pressure melting experiments on Fe-Si alloys and implications for silicon as a light element in the core

NASA Astrophysics Data System (ADS)

Ozawa, Haruka; Hirose, Kei; Yonemitsu, Kyoko; Ohishi, Yasuo

2016-12-01

We carried out melting experiments on Fe-Si alloys to 127 GPa in a laser-heated diamond-anvil cell (DAC). On the basis of textural and chemical characterizations of samples recovered from a DAC, a change in eutectic liquid composition in the Fe-FeSi binary system was examined with increasing pressure. The chemical compositions of coexisting liquid and solid phases were quantitatively determined with field-emission-type electron microprobes. The results demonstrate that silicon content in the eutectic liquid decreases with increasing pressure to less than 1.5 ± 0.1 wt.% Si at 127 GPa. If silicon is a single light element in the core, 4.5 to 12 wt.% Si is required in the outer core in order to account for its density deficit from pure iron. However, such a liquid core, whose composition is on the Si-rich side of the eutectic point, crystallizes less dense solid, CsCl (B2)-type phase at the inner core boundary (ICB). Our data also show that the difference in silicon concentration between coexisting solid and liquid is too small to account for the observed density contrast across the ICB. These indicate that silicon cannot be the sole light element in the core. Previous geochemical and cosmochemical arguments, however, strongly require ∼6 wt.% Si in the core. It is possible that the Earth's core originally included ∼6 wt.% Si but then became depleted in silicon by crystallizing SiO2 or MgSiO3.

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

NASA Astrophysics Data System (ADS)

Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

2008-12-01

A global potential energy surface (PES) that includes short and long range terms has been determined for the NH3 molecule. The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations and the internally contracted averaged coupled-pair functional electronic structure methods have been used in conjunction with very large correlation-consistent basis sets, including diffuse functions. Extrapolation to the one-particle basis set limit was performed and core correlation and scalar relativistic contributions were included directly, while the diagonal Born-Oppenheimer correction was added. Our best purely ab initio PES, denoted "mixed," is constructed from two PESs which differ in whether the ic-ACPF higher-order correlation correction was added or not. Rovibrational transition energies computed from the mixed PES agree well with experiment and the best previous theoretical studies, but most importantly the quality does not deteriorate even up to 10300cm-1 above the zero-point energy (ZPE). The mixed PES was improved further by empirical refinement using the most reliable J =0-2 rovibrational transitions in the HITRAN 2004 database. Agreement between high-resolution experiment and rovibrational transition energies computed from our refined PES for J =0-6 is excellent. Indeed, the root mean square (rms) error for 13 HITRAN 2004 bands for J =0-2 is 0.023cm-1 and that for each band is always ⩽0.06cm-1. For J =3-5 the rms error is always ⩽0.15cm-1. This agreement means that transition energies computed with our refined PES should be useful in the assignment of new high-resolution NH3 spectra and in correcting mistakes in previous assignments. Ideas for further improvements to our refined PES and for extension to other isotopolog are discussed.

Generation of a Maize B Centromere Minimal Map Containing the Central Core Domain.

PubMed

Ellis, Nathanael A; Douglas, Ryan N; Jackson, Caroline E; Birchler, James A; Dawe, R Kelly

2015-10-28

The maize B centromere has been used as a model for centromere epigenetics and as the basis for building artificial chromosomes. However, there are no sequence resources for this important centromere. Here we used transposon display for the centromere-specific retroelement CRM2 to identify a collection of 40 sequence tags that flank CRM2 insertion points on the B chromosome. These were confirmed to lie within the centromere by assaying deletion breakpoints from centromere misdivision derivatives (intracentromere breakages caused by centromere fission). Markers were grouped together on the basis of their association with other markers in the misdivision series and assembled into a pseudocontig containing 10.1 kb of sequence. To identify sequences that interact directly with centromere proteins, we carried out chromatin immunoprecipitation using antibodies to centromeric histone H3 (CENH3), a defining feature of functional centromeric sequences. The CENH3 chromatin immunoprecipitation map was interpreted relative to the known transmission rates of centromere misdivision derivatives to identify a centromere core domain spanning 33 markers. A subset of seven markers was mapped in additional B centromere misdivision derivatives with the use of unique primer pairs. A derivative previously shown to have no canonical centromere sequences (Telo3-3) lacks these core markers. Our results provide a molecular map of the B chromosome centromere and identify key sequences within the map that interact directly with centromeric histone H3. Copyright © 2015 Ellis et al.

Thiolated DNA-based chemistry and control in the structure and optical properties of plasmonic nanoparticles with ultrasmall interior nanogap.

PubMed

Oh, Jeong-Wook; Lim, Dong-Kwon; Kim, Gyeong-Hwan; Suh, Yung Doug; Nam, Jwa-Min

2014-10-08

The design, synthesis and control of plasmonic nanostructures, especially with ultrasmall plasmonically coupled nanogap (∼1 nm or smaller), are of significant interest and importance in chemistry, nanoscience, materials science, optics and nanobiotechnology. Here, we studied and established the thiolated DNA-based synthetic principles and methods in forming and controlling Au core-nanogap-Au shell structures [Au-nanobridged nanogap particles (Au-NNPs)] with various interior nanogap and Au shell structures. We found that differences in the binding affinities and modes among four different bases to Au core, DNA sequence, DNA grafting density and chemical reagents alter Au shell growth mechanism and interior nanogap-forming process on thiolated DNA-modified Au core. Importantly, poly A or poly C sequence creates a wider interior nanogap with a smoother Au shell, while poly T sequence results in a narrower interstitial interior gap with rougher Au shell, and on the basis of the electromagnetic field calculation and experimental results, we unraveled the relationships between the width of the interior plasmonic nanogap, Au shell structure, electromagnetic field and surface-enhanced Raman scattering. These principles and findings shown in this paper offer the fundamental basis for the thiolated DNA-based chemistry in forming and controlling metal nanostructures with ∼1 nm plasmonic gap and insight in the optical properties of the plasmonic NNPs, and these plasmonic nanogap structures are useful as strong and controllable optical signal-generating nanoprobes.

Comparison of prestellar core elongations and large-scale molecular cloud structures in the Lupus I region

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poidevin, Frédérick; Ade, Peter A. R.; Hargrave, Peter C.

2014-08-10

Turbulence and magnetic fields are expected to be important for regulating molecular cloud formation and evolution. However, their effects on sub-parsec to 100 parsec scales, leading to the formation of starless cores, are not well understood. We investigate the prestellar core structure morphologies obtained from analysis of the Herschel-SPIRE 350 μm maps of the Lupus I cloud. This distribution is first compared on a statistical basis to the large-scale shape of the main filament. We find the distribution of the elongation position angle of the cores to be consistent with a random distribution, which means no specific orientation of themore » morphology of the cores is observed with respect to the mean orientation of the large-scale filament in Lupus I, nor relative to a large-scale bent filament model. This distribution is also compared to the mean orientation of the large-scale magnetic fields probed at 350 μm with the Balloon-borne Large Aperture Telescope for Polarimetry during its 2010 campaign. Here again we do not find any correlation between the core morphology distribution and the average orientation of the magnetic fields on parsec scales. Our main conclusion is that the local filament dynamics—including secondary filaments that often run orthogonally to the primary filament—and possibly small-scale variations in the local magnetic field direction, could be the dominant factors for explaining the final orientation of each core.« less

Enhancing absorption in coated semiconductor nanowire/nanorod core-shell arrays using active host matrices

NASA Astrophysics Data System (ADS)

Jule, Leta; Dejene, Francis; Roro, Kittessa

2016-12-01

In the present work, we investigated theoretically and experimentally the interaction of radiation field phenomena interacting with arrays of nanowire/nanorod core-shell embedded in active host matrices. The optical properties of composites are explored including the case when the absorption of propagating wave by dissipative component is completely compensated by amplification in active (lasing) medium. On the basis of more elaborated modeling approach and extended effective medium theory, the effective polarizability and the refractive index of electromagnetic mode dispersion of the core-shell nanowire arrays are derived. ZnS(shell)-coated by sulphidation process on ZnO(shell) nanorod arrays grown on (100) silicon substrate by chemical bath deposition (CBD) has been used for theoretical comparison. Compared with the bare ZnO nanorods, ZnS-coated core/shell nanorods exhibit a strongly reduced ultraviolet (UV) emission and a dramatically enhanced deep level (DL) emission. Obviously, the UV and DL emission peaks are attributed to the emissions of ZnO nanorods within ZnO/ZnS core/shell nanorods. The reduction of UV emission after ZnS coating seems to agree with the charge separation mechanism of type-II band alignment that holes transfer from the core to shell, which would quench the UV emission to a certain extent. Our theoretical calculations and numerical simulation demonstrate that the use of active host (amplifying) medium to compensate absorption at metallic inclusions. Moreover the core-shell nanorod/nanowire arrays create the opportunity for broad band absorption and light harvesting applications.