WorldWideScience

Sample records for basis set effects

  1. Dynamical basis set

    International Nuclear Information System (INIS)

    Blanco, M.; Heller, E.J.

    1985-01-01

    A new Cartesian basis set is defined that is suitable for the representation of molecular vibration-rotation bound states. The Cartesian basis functions are superpositions of semiclassical states generated through the use of classical trajectories that conform to the intrinsic dynamics of the molecule. Although semiclassical input is employed, the method becomes ab initio through the standard matrix diagonalization variational method. Special attention is given to classical-quantum correspondences for angular momentum. In particular, it is shown that the use of semiclassical information preferentially leads to angular momentum eigenstates with magnetic quantum number Vertical BarMVertical Bar equal to the total angular momentum J. The present method offers a reliable technique for representing highly excited vibrational-rotational states where perturbation techniques are no longer applicable

  2. On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide

    Science.gov (United States)

    Szarecka, A.; Day, G.; Grout, P. J.; Wilson, S.

    Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-C bond has been considered as a factor determining the structure of the hydrogen bond and stabilization of the conformer. Energy calculations include full geometiy optimization using both the restricted matrix Hartree-Fock model and second-order many-body perturbation theory with a number of commonly used basis sets. The basis sets employed ranged from the minimal STO-3G set to [`]split-valence' sets up to 6-31 G. The effects of polarization functions were also studied. The results display a strong basis set dependence.

  3. Basis set effects on the energy and hardness profiles of the ...

    Indian Academy of Sciences (India)

    Unknown

    maximum hardness principle (MHP); spurious stationary points; hydrogen fluoride dimer. 1. Introduction ... This error can be solved when accounting for the basis ..... DURSI for financial support through the Distinguished. University Research ...

  4. Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko

    2010-01-01

    Vertical electronic excitation energies and one-electron properties of 28 medium-sized molecules from a previously proposed benchmark set are revisited using the augmented correlation-consistent triple-zeta aug-cc-pVTZ basis set in CC2, CCSDR(3), and CC3 calculations. The results are compared...... to those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...... values are very similar for both basis sets, thus confirming previous conclusions on the intrinsic accuracy of CC2 and CCSDR(3). This similarity justifies the use of CC2- or CCSDR(3)-based corrections to account for basis set incompleteness in CC3 studies of vertical excitation energies. For oscillator...

  5. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

    Energy Technology Data Exchange (ETDEWEB)

    Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au [School of Chemistry and Biochemistry, The University of Western Australia, Perth, WA 6009 (Australia)

    2015-05-15

    Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.

  6. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

    International Nuclear Information System (INIS)

    Spackman, Peter R.; Karton, Amir

    2015-01-01

    Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L α two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol –1 . The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol –1

  7. On what basis are medical cost-effectiveness thresholds set? Clashing opinions and an absence of data: a systematic review.

    Science.gov (United States)

    Cameron, David; Ubels, Jasper; Norström, Fredrik

    2018-01-01

    The amount a government should be willing to invest in adopting new medical treatments has long been under debate. With many countries using formal cost-effectiveness (C/E) thresholds when examining potential new treatments and ever-growing medical costs, accurately setting the level of a C/E threshold can be essential for an efficient healthcare system. The aim of this systematic review is to describe the prominent approaches to setting a C/E threshold, compile available national-level C/E threshold data and willingness-to-pay (WTP) data, and to discern whether associations exist between these values, gross domestic product (GDP) and health-adjusted life expectancy (HALE). This review further examines current obstacles faced with the presently available data. A systematic review was performed to collect articles which have studied national C/E thresholds and willingness-to-pay (WTP) per quality-adjusted life year (QALY) in the general population. Associations between GDP, HALE, WTP, and C/E thresholds were analyzed with correlations. Seventeen countries were identified from nine unique sources to have formal C/E thresholds within our inclusion criteria. Thirteen countries from nine sources were identified to have WTP per QALY data within our inclusion criteria. Two possible associations were identified: C/E thresholds with HALE (quadratic correlation of 0.63), and C/E thresholds with GDP per capita (polynomial correlation of 0.84). However, these results are based on few observations and therefore firm conclusions cannot be made. Most national C/E thresholds identified in our review fall within the WHO's recommended range of one-to-three times GDP per capita. However, the quality and quantity of data available regarding national average WTP per QALY, opportunity costs, and C/E thresholds is poor in comparison to the importance of adequate investment in healthcare. There exists an obvious risk that countries might either over- or underinvest in healthcare if they

  8. Conductance calculations with a wavelet basis set

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel

    2003-01-01

    We present a method based on density functional theory (DFT) for calculating the conductance of a phase-coherent system. The metallic contacts and the central region where the electron scattering occurs, are treated on the same footing taking their full atomic and electronic structure into account....... The linear-response conductance is calculated from the Green's function which is represented in terms of a system-independent basis set containing wavelets with compact support. This allows us to rigorously separate the central region from the contacts and to test for convergence in a systematic way...

  9. Setting clear expectations for safety basis development

    International Nuclear Information System (INIS)

    MORENO, M.R.

    2003-01-01

    DOE-RL has set clear expectations for a cost-effective approach for achieving compliance with the Nuclear Safety Management requirements (10 CFR 830, Nuclear Safety Rule) which will ensure long-term benefit to Hanford. To facilitate implementation of these expectations, tools were developed to streamline and standardize safety analysis and safety document development resulting in a shorter and more predictable DOE approval cycle. A Hanford Safety Analysis and Risk Assessment Handbook (SARAH) was issued to standardized methodologies for development of safety analyses. A Microsoft Excel spreadsheet (RADIDOSE) was issued for the evaluation of radiological consequences for accident scenarios often postulated for Hanford. A standard Site Documented Safety Analysis (DSA) detailing the safety management programs was issued for use as a means of compliance with a majority of 3009 Standard chapters. An in-process review was developed between DOE and the Contractor to facilitate DOE approval and provide early course correction. As a result of setting expectations and providing safety analysis tools, the four Hanford Site waste management nuclear facilities were able to integrate into one Master Waste Management Documented Safety Analysis (WM-DSA)

  10. Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme.

    Science.gov (United States)

    Anacker, Tony; Hill, J Grant; Friedrich, Joachim

    2016-04-21

    Minimal basis sets, denoted DSBSenv, based on the segmented basis sets of Ahlrichs and co-workers have been developed for use as environmental basis sets for the domain-specific basis set (DSBS) incremental scheme with the aim of decreasing the CPU requirements of the incremental scheme. The use of these minimal basis sets within explicitly correlated (F12) methods has been enabled by the optimization of matching auxiliary basis sets for use in density fitting of two-electron integrals and resolution of the identity. The accuracy of these auxiliary sets has been validated by calculations on a test set containing small- to medium-sized molecules. The errors due to density fitting are about 2-4 orders of magnitude smaller than the basis set incompleteness error of the DSBSenv orbital basis sets. Additional reductions in computational cost have been tested with the reduced DSBSenv basis sets, in which the highest angular momentum functions of the DSBSenv auxiliary basis sets have been removed. The optimized and reduced basis sets are used in the framework of the domain-specific basis set of the incremental scheme to decrease the computation time without significant loss of accuracy. The computation times and accuracy of the previously used environmental basis and that optimized in this work have been validated with a test set of medium- to large-sized systems. The optimized and reduced DSBSenv basis sets decrease the CPU time by about 15.4% and 19.4% compared with the old environmental basis and retain the accuracy in the absolute energy with standard deviations of 0.99 and 1.06 kJ/mol, respectively.

  11. Groebner basis, resultants and the generalized Mandelbrot set

    Energy Technology Data Exchange (ETDEWEB)

    Geum, Young Hee [Centre of Research for Computational Sciences and Informatics in Biology, Bioindustry, Environment, Agriculture and Healthcare, University of Malaya, 50603 Kuala Lumpur (Malaysia)], E-mail: conpana@empal.com; Hare, Kevin G. [Department of Pure Mathematics, University of Waterloo, Waterloo, Ont., N2L 3G1 (Canada)], E-mail: kghare@math.uwaterloo.ca

    2009-10-30

    This paper demonstrates how the Groebner basis algorithm can be used for finding the bifurcation points in the generalized Mandelbrot set. It also shows how resultants can be used to find components of the generalized Mandelbrot set.

  12. Groebner basis, resultants and the generalized Mandelbrot set

    International Nuclear Information System (INIS)

    Geum, Young Hee; Hare, Kevin G.

    2009-01-01

    This paper demonstrates how the Groebner basis algorithm can be used for finding the bifurcation points in the generalized Mandelbrot set. It also shows how resultants can be used to find components of the generalized Mandelbrot set.

  13. Localized atomic basis set in the projector augmented wave method

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth; Vanin, Marco; Mortensen, Jens Jørgen

    2009-01-01

    We present an implementation of localized atomic-orbital basis sets in the projector augmented wave (PAW) formalism within the density-functional theory. The implementation in the real-space GPAW code provides a complementary basis set to the accurate but computationally more demanding grid...

  14. Basis set effects on the energy of intramolecular O-H...halogen hydrogen bridges in ortho-halophenols and 2,4-dihalo-malonaldehyde

    International Nuclear Information System (INIS)

    Buemi, Giuseppe

    2004-01-01

    Ab initio calculations of hydrogen bridge energies (E HB ) of 2-halophenols were carried out at various levels of sophistication using a variety of basis sets in order to verify their ability in reproducing the experimentally-determined gas phase ordering, and the related experimental frequencies of the O-H vibration stretching mode. The semiempirical AM1 and PM3 approaches were adopted, too. Calculations were extended to the O-H...X bridge of a particular conformation of 2,4-dihalo-malonaldehyde. The results and their trend with respect to the electronegativity of the halogen series are highly dependant on the basis set. The less sophisticated 3-21G, CEP121G and LANL2DZ basis sets (with and without correlation energy inclusion) predict E HB decreasing on decreasing the electronegativity power whilst the opposite is generally found when more extended bases are used. However, all high level calculations confirm the nearly negligible energy differences between the examined O-H...X bridges

  15. Point Set Denoising Using Bootstrap-Based Radial Basis Function.

    Directory of Open Access Journals (Sweden)

    Khang Jie Liew

    Full Text Available This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study.

  16. Point Set Denoising Using Bootstrap-Based Radial Basis Function.

    Science.gov (United States)

    Liew, Khang Jie; Ramli, Ahmad; Abd Majid, Ahmad

    2016-01-01

    This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study.

  17. Some considerations about Gaussian basis sets for electric property calculations

    Science.gov (United States)

    Arruda, Priscilla M.; Canal Neto, A.; Jorge, F. E.

    Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X = D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done.

  18. The Dirac Equation in the algebraic approximation. VII. A comparison of molecular finite difference and finite basis set calculations using distributed Gaussian basis sets

    NARCIS (Netherlands)

    Quiney, H. M.; Glushkov, V. N.; Wilson, S.; Sabin,; Brandas, E

    2001-01-01

    A comparison is made of the accuracy achieved in finite difference and finite basis set approximations to the Dirac equation for the ground state of the hydrogen molecular ion. The finite basis set calculations are carried out using a distributed basis set of Gaussian functions the exponents and

  19. Basis set approach in the constrained interpolation profile method

    International Nuclear Information System (INIS)

    Utsumi, T.; Koga, J.; Yabe, T.; Ogata, Y.; Matsunaga, E.; Aoki, T.; Sekine, M.

    2003-07-01

    We propose a simple polynomial basis-set that is easily extendable to any desired higher-order accuracy. This method is based on the Constrained Interpolation Profile (CIP) method and the profile is chosen so that the subgrid scale solution approaches the real solution by the constraints from the spatial derivative of the original equation. Thus the solution even on the subgrid scale becomes consistent with the master equation. By increasing the order of the polynomial, this solution quickly converges. 3rd and 5th order polynomials are tested on the one-dimensional Schroedinger equation and are proved to give solutions a few orders of magnitude higher in accuracy than conventional methods for lower-lying eigenstates. (author)

  20. Molecular basis sets - a general similarity-based approach for representing chemical spaces.

    Science.gov (United States)

    Raghavendra, Akshay S; Maggiora, Gerald M

    2007-01-01

    A new method, based on generalized Fourier analysis, is described that utilizes the concept of "molecular basis sets" to represent chemical space within an abstract vector space. The basis vectors in this space are abstract molecular vectors. Inner products among the basis vectors are determined using an ansatz that associates molecular similarities between pairs of molecules with their corresponding inner products. Moreover, the fact that similarities between pairs of molecules are, in essentially all cases, nonzero implies that the abstract molecular basis vectors are nonorthogonal, but since the similarity of a molecule with itself is unity, the molecular vectors are normalized to unity. A symmetric orthogonalization procedure, which optimally preserves the character of the original set of molecular basis vectors, is used to construct appropriate orthonormal basis sets. Molecules can then be represented, in general, by sets of orthonormal "molecule-like" basis vectors within a proper Euclidean vector space. However, the dimension of the space can become quite large. Thus, the work presented here assesses the effect of basis set size on a number of properties including the average squared error and average norm of molecular vectors represented in the space-the results clearly show the expected reduction in average squared error and increase in average norm as the basis set size is increased. Several distance-based statistics are also considered. These include the distribution of distances and their differences with respect to basis sets of differing size and several comparative distance measures such as Spearman rank correlation and Kruscal stress. All of the measures show that, even though the dimension can be high, the chemical spaces they represent, nonetheless, behave in a well-controlled and reasonable manner. Other abstract vector spaces analogous to that described here can also be constructed providing that the appropriate inner products can be directly

  1. Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

    KAUST Repository

    Shuttleworth, I.G.

    2015-01-01

    © 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

  2. Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

    KAUST Repository

    Shuttleworth, I.G.

    2015-11-01

    © 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

  3. Basis set expansion for inverse problems in plasma diagnostic analysis

    Science.gov (United States)

    Jones, B.; Ruiz, C. L.

    2013-07-01

    A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)], 10.1063/1.1482156 is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20-25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

  4. Radiobiological basis for setting neutron radiation safety standards

    International Nuclear Information System (INIS)

    Straume, T.

    1985-01-01

    Present neutron standards, adopted more than 20 yr ago from a weak radiobiological data base, have been in doubt for a number of years and are currently under challenge. Moreover, recent dosimetric re-evaluations indicate that Hiroshima neutron doses may have been much lower than previously thought, suggesting that direct data for neutron-induced cancer in humans may in fact not be available. These recent developments make it urgent to determine the extent to which neutron cancer risk in man can be estimated from data that are available. Two approaches are proposed here that are anchored in particularly robust epidemiological and experimental data and appear most likely to provide reliable estimates of neutron cancer risk in man. The first approach uses gamma-ray dose-response relationships for human carcinogenesis, available from Nagasaki (Hiroshima data are also considered), together with highly characterized neutron and gamma-ray data for human cytogenetics. When tested against relevant experimental data, this approach either adequately predicts or somewhat overestimates neutron tumorigenesis (and mutagenesis) in animals. The second approach also uses the Nagasaki gamma-ray cancer data, but together with neutron RBEs from animal tumorigenesis studies. Both approaches give similar results and provide a basis for setting neutron radiation safety standards. They appear to be an improvement over previous approaches, including those that rely on highly uncertain maximum neutron RBEs and unnecessary extrapolations of gamma-ray data to very low doses. Results suggest that, at the presently accepted neutron dose limit of 0.5 rad/yr, the cancer mortality risk to radiation workers is not very different from accidental mortality risks to workers in various nonradiation occupations

  5. Basis set expansion for inverse problems in plasma diagnostic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Jones, B.; Ruiz, C. L. [Sandia National Laboratories, PO Box 5800, Albuquerque, New Mexico 87185 (United States)

    2013-07-15

    A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)] is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20–25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

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

    Science.gov (United States)

    Feller, David; Dixon, David A

    2018-03-08

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

  7. Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

    International Nuclear Information System (INIS)

    Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook; Kim, Woo Youn

    2015-01-01

    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 to 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

  8. Dynamical pruning of static localized basis sets in time-dependent quantum dynamics

    NARCIS (Netherlands)

    McCormack, D.A.

    2006-01-01

    We investigate the viability of dynamical pruning of localized basis sets in time-dependent quantum wave packet methods. Basis functions that have a very small population at any given time are removed from the active set. The basis functions themselves are time independent, but the set of active

  9. On the performance of atomic natural orbital basis sets: A full configuration interaction study

    International Nuclear Information System (INIS)

    Illas, F.; Ricart, J.M.; Rubio, J.; Bagus, P.S.

    1990-01-01

    The performance of atomic natural orbital (ANO) basis sets has been studied by comparing self-consistant field (SCF) and full configuration interaction (CI) results obtained for the first row atoms and hydrides. The ANO results have been compared with those obtained using a segmented basis set containing the same number of contracted basis functions. The total energies obtained with the ANO basis sets are always lower than the one obtained by using the segmented one. However, for the hydrides, differential electronic correlation energy obtained with the ANO basis set may be smaller than the one recovered with the segmented set. We relate this poorer differential correlation energy for the ANO basis set to the fact that only one contracted d function is used for the ANO and segmented basis sets

  10. Incomplete basis-set problem. V. Application of CIBS to many-electron systems

    International Nuclear Information System (INIS)

    McDowell, K.; Lewis, L.

    1982-01-01

    Five versions of CIBS (corrections to an incomplete basis set) theory are used to compute first and second corrections to Roothaan--Hartree--Fock energies via expansion of a given basis set. Version one is an order by order perturbation approximation which neglects virtual orbitals; version two is a full CIBS expansion which neglects virtual orbitals; version three is an order by order perturbation approximation which includes virtual orbitals; version four is a full CIBS expansion which includes orthogonalization to virtual orbitals but neglects virtual orbital coupling terms; and version five is a full CIBS expansion with inclusion of coupling to virtual orbitals. Results are presented for the atomic and molecular systems He, Be, H 2 , LiH, Li 2 , and H 2 O. Version five is shown to produce a corrected Hartree--Fock energy which is essentially in agreement with a comparable SCF result using the same expanded basis set. Versions one through four yield varying degrees of agreement; however, it is evident that the effect of the virtual orbitals must be included. From the results, CIBS version five is shown to be a viable quantitative procedure which can be used to expand or to study the use of basis sets in quantum chemistry

  11. Physical basis for biological effect

    International Nuclear Information System (INIS)

    Goodhead, D.T.

    1987-01-01

    Absorbed dose, or particle fluence, alone, are poor predictors of the biological effectiveness of ionizing radiations. Various radiation 'quality' parameters have been proposed to account quantitatively for the differences due to type of radiation. These include LET, quality factor (Q), lineal energy, specific energy and Z 2 /β 2 . However, all of these have major shortcomings, largely because they fail to describe adequately the microscopic stochastic properties of radiation which are primarily responsible for their relative effectiveness. Most biophysical models of radiation action now agree that the biological effectiveness of radiations are to a large extent determined by their very localized spatial properties of energy deposition (perhaps DNA and associated structures) and that the probability of residual permanent cellular damage (after cellular repair) depends on the nature of this initial macromolecular damage. Common features of these models make it clear that major future advances in identifying critical physical parameters of radiations for general practical application, or to describe their fundamental mechanisms of action, require accurate knowledge of the spatial patterns of energy deposition down to distances of the order of nanometres. Therefore, adequate descriptions are required of the nature and spatial distribution of the initial charged particles and of the interaction-by-interaction structure of the ensuing charged particle tracks. Recent development and application of Monte Carlo track structure simulations have already made it possible to commence such analyses of radiobiological data. (author). 56 refs, 7 figs

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

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)

    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 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

  13. Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

    Science.gov (United States)

    Petruzielo, F R; Toulouse, Julien; Umrigar, C J

    2011-02-14

    A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

  14. The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.

    Science.gov (United States)

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

    2017-10-07

    We have developed a new basis set family, denoted as aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with additional diffuse functions on the higher angular momenta (i.e., additional d-h functions on non-hydrogen atoms and p-g on hydrogen atoms), optimized for the MP2-F12 energy of the relevant atomic anions. The new basis sets have been benchmarked against electron affinities of the first- and second-row atoms, the W4-17 dataset of total atomization energies, the S66 dataset of noncovalent interactions, the Benchmark Energy and Geometry Data Base water cluster subset, and the WATER23 subset of the GMTKN24 and GMTKN30 benchmark suites. The aVnZ-F12 basis sets displayed excellent performance, not just for electron affinities but also for noncovalent interaction energies of neutral and anionic species. Appropriate CABSs (complementary auxiliary basis sets) were explored for the S66 noncovalent interaction benchmark: between similar-sized basis sets, CABSs were found to be more transferable than generally assumed.

  15. Multiple-scattering theory with a truncated basis set

    International Nuclear Information System (INIS)

    Zhang, X.; Butler, W.H.

    1992-01-01

    Multiple-scattering theory (MST) is an extremely efficient technique for calculating the electronic structure of an assembly of atoms. The wave function in MST is expanded in terms of spherical waves centered on each atom and indexed by their orbital and azimuthal quantum numbers, l and m. The secular equation which determines the characteristic energies can be truncated at a value of the orbital angular momentum l max , for which the higher angular momentum phase shifts, δ l (l>l max ), are sufficiently small. Generally, the wave-function coefficients which are calculated from the secular equation are also truncated at l max . Here we point out that this truncation of the wave function is not necessary and is in fact inconsistent with the truncation of the secular equation. A consistent procedure is described in which the states with higher orbital angular momenta are retained but with their phase shifts set to zero. We show that this treatment gives smooth, continuous, and correctly normalized wave functions and that the total charge density calculated from the corresponding Green function agrees with the Lloyd formula result. We also show that this augmented wave function can be written as a linear combination of Andersen's muffin-tin orbitals in the case of muffin-tin potentials, and can be used to generalize the muffin-tin orbital idea to full-cell potentals

  16. CLOPW; a mixed basis set full potential electronic structure method

    NARCIS (Netherlands)

    Bekker, H.G.; Bekker, Hermie Gerhard

    1997-01-01

    This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It

  17. Current-voltage curves for molecular junctions computed using all-electron basis sets

    International Nuclear Information System (INIS)

    Bauschlicher, Charles W.; Lawson, John W.

    2006-01-01

    We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained using effective core potentials (ECP). A hybrid integration scheme is used that keeps the all-electron calculations cost competitive with respect to the ECP calculations. By neglecting the coupling of states to the contacts below a fixed energy cutoff, the density matrix for the core electrons can be evaluated analytically. The full density matrix is formed by adding this core contribution to the valence part that is evaluated numerically. Expanding the definition of the core in the all-electron calculations significantly reduces the computational effort and, up to biases of about 2 V, the results are very similar to those obtained using more rigorous approaches. The convergence of the I-V curves and transmission coefficients with respect to basis set is discussed. The addition of diffuse functions is critical in approaching basis set completeness

  18. First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

    Science.gov (United States)

    Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

    2015-07-15

    The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface. © 2015 Wiley Periodicals, Inc.

  19. Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

    Science.gov (United States)

    Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

    2018-06-27

    We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

  20. Distinguishing the elements of a full product basis set needs only projective measurements and classical communication

    International Nuclear Information System (INIS)

    Chen Pingxing; Li Chengzu

    2004-01-01

    Nonlocality without entanglement is an interesting field. A manifestation of quantum nonlocality without entanglement is the possible local indistinguishability of orthogonal product states. In this paper we analyze the character of operators to distinguish the elements of a full product basis set in a multipartite system, and show that distinguishing perfectly these product bases needs only local projective measurements and classical communication, and these measurements cannot damage each product basis. Employing these conclusions one can discuss local distinguishability of the elements of any full product basis set easily. Finally we discuss the generalization of these results to the locally distinguishability of the elements of incomplete product basis set

  1. New basis set for the prediction of the specific rotation in flexible biological molecules

    DEFF Research Database (Denmark)

    Baranowska-Łaczkowska, Angelika; Z. Łaczkowski, Krzysztof Z. Łaczkowski; Henriksen, Christian

    2016-01-01

    are compared to those obtained with the (d-)aug-cc-pVXZ (X = D, T and Q) basis sets of Dunning et al. The ORP values are in good overall agreement with the aug-cc-pVTZ results making the ORP a good basis set for routine TD-DFT optical rotation calculations of conformationally flexible molecules. The results...

  2. A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

    Science.gov (United States)

    Plumley, Joshua A; Dannenberg, J J

    2011-06-01

    We evaluate the performance of ten functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

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

    Science.gov (United States)

    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

  4. Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

    Science.gov (United States)

    Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

    1990-01-01

    New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

  5. Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

    Science.gov (United States)

    Saller, Maximilian A C; Habershon, Scott

    2017-07-11

    Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

  6. Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.

    Science.gov (United States)

    Zaleśny, Robert; Baranowska-Łączkowska, Angelika; Medveď, Miroslav; Luis, Josep M

    2015-09-08

    In the present work, we perform an assessment of several property-oriented atomic basis sets in computing (hyper)polarizabilities with a focus on the vibrational contributions. Our analysis encompasses the Pol and LPol-ds basis sets of Sadlej and co-workers, the def2-SVPD and def2-TZVPD basis sets of Rappoport and Furche, and the ORP basis set of Baranowska-Łączkowska and Łączkowski. Additionally, we use the d-aug-cc-pVQZ and aug-cc-pVTZ basis sets of Dunning and co-workers to determine the reference estimates of the investigated electric properties for small- and medium-sized molecules, respectively. We combine these basis sets with ab initio post-Hartree-Fock quantum-chemistry approaches (including the coupled cluster method) to calculate electronic and nuclear relaxation (hyper)polarizabilities of carbon dioxide, formaldehyde, cis-diazene, and a medium-sized Schiff base. The primary finding of our study is that, among all studied property-oriented basis sets, only the def2-TZVPD and ORP basis sets yield nuclear relaxation (hyper)polarizabilities of small molecules with average absolute errors less than 5.5%. A similar accuracy for the nuclear relaxation (hyper)polarizabilites of the studied systems can also be reached using the aug-cc-pVDZ basis set (5.3%), although for more accurate calculations of vibrational contributions, i.e., average absolute errors less than 1%, the aug-cc-pVTZ basis set is recommended. It was also demonstrated that anharmonic contributions to first and second hyperpolarizabilities of a medium-sized Schiff base are particularly difficult to accurately predict at the correlated level using property-oriented basis sets. For instance, the value of the nuclear relaxation first hyperpolarizability computed at the MP2/def2-TZVPD level of theory is roughly 3 times larger than that determined using the aug-cc-pVTZ basis set. We link the failure of the def2-TZVPD basis set with the difficulties in predicting the first-order field

  7. A Hartree–Fock study of the confined helium atom: Local and global basis set approaches

    Energy Technology Data Exchange (ETDEWEB)

    Young, Toby D., E-mail: tyoung@ippt.pan.pl [Zakład Metod Komputerowych, Instytut Podstawowych Prolemów Techniki Polskiej Akademia Nauk, ul. Pawińskiego 5b, 02-106 Warszawa (Poland); Vargas, Rubicelia [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico); Garza, Jorge, E-mail: jgo@xanum.uam.mx [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico)

    2016-02-15

    Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed. - Highlights: • Two different basis set methods for atomic Hartree–Fock theory. • Galerkin finite element method and modified Slater-type orbitals. • Confined atom model (helium) under small-to-extreme confinement radii. • Detailed analysis of the electron wave-function and the cusp condition.

  8. The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

    DEFF Research Database (Denmark)

    Cabrera-Trujillo, Remigio; Sabin, John R.; Oddershede, Jens

    1999-01-01

    Fulfillment of the Bethe sum rule may be construed as a measure of basis set quality for atomic and molecular properties involving the generalized oscillator strength distribution. It is first shown that, in the case of a complete basis, the Bethe sum rule is fulfilled exactly in the random phase...

  9. Formulation of improved basis sets for the study of polymer dynamics through diffusion theory methods.

    Science.gov (United States)

    Gaspari, Roberto; Rapallo, Arnaldo

    2008-06-28

    In this work a new method is proposed for the choice of basis functions in diffusion theory (DT) calculations. This method, named hybrid basis approach (HBA), combines the two previously adopted long time sorting procedure (LTSP) and maximum correlation approximation (MCA) techniques; the first emphasizing contributions from the long time dynamics, the latter being based on the local correlations along the chain. In order to fulfill this task, the HBA procedure employs a first order basis set corresponding to a high order MCA one and generates upper order approximations according to LTSP. A test of the method is made first on a melt of cis-1,4-polyisoprene decamers where HBA and LTSP are compared in terms of efficiency. Both convergence properties and numerical stability are improved by the use of the HBA basis set whose performance is evaluated on local dynamics, by computing the correlation times of selected bond vectors along the chain, and on global ones, through the eigenvalues of the diffusion operator L. Further use of the DT with a HBA basis set has been made on a 71-mer of syndiotactic trans-1,2-polypentadiene in toluene solution, whose dynamical properties have been computed with a high order calculation and compared to the "numerical experiment" provided by the molecular dynamics (MD) simulation in explicit solvent. The necessary equilibrium averages have been obtained by a vacuum trajectory of the chain where solvent effects on conformational properties have been reproduced with a proper screening of the nonbonded interactions, corresponding to a definite value of the mean radius of gyration of the polymer in vacuum. Results show a very good agreement between DT calculations and the MD numerical experiment. This suggests a further use of DT methods with the necessary input quantities obtained by the only knowledge of some experimental values, i.e., the mean radius of gyration of the chain and the viscosity of the solution, and by a suitable vacuum

  10. Energy optimized Gaussian basis sets for the atoms T1 - Rn

    International Nuclear Information System (INIS)

    Faegri, K. Jr.

    1987-01-01

    Energy optimized Gaussian basis sets have been derived for the atoms Tl-Rn. Two sets are presented - a (20,16,10,6) set and a (22,17,13,8) set. The smallest sets yield atomic energies 107 to 123 mH above the numerical Hartree-Fock values, while the larger sets give energies 11 mH above the numerical results. Energy trends from the smaller sets indicate that reduced shielding by p-electrons may place a greater demand on the flexibility of d- and f-orbital description for the lighter elements of the series

  11. Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

    Science.gov (United States)

    Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

    2015-08-07

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods

  12. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

    International Nuclear Information System (INIS)

    Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

    2015-01-01

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT

  13. A two-center-oscillator-basis as an alternative set for heavy ion processes

    International Nuclear Information System (INIS)

    Tornow, V.; Reinhard, P.G.; Drechsel, D.

    1977-01-01

    The two-center-oscillator-basis, which is constructed from harmonic oscillator wave functions developing about two different centers, suffers from numerical problems at small center separations due to the overcompleteness of the set. In order to overcome these problems we admix higer oscillator wave functions before the orthogonalization, or antisymmetrization resp. This yields a numerically stable basis set at each center separation. The results obtained for the potential energy suface are comparable with the results of more elaborate models. (orig.) [de

  14. A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

    OpenAIRE

    Plumley, Joshua A.; Dannenberg, J. J.

    2011-01-01

    We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimenta...

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

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Qing; Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)

    2016-08-07

    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, 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}.

  16. On sets of vectors of a finite vector space in which every subset of basis size is a basis II

    OpenAIRE

    Ball, Simeon; De Beule, Jan

    2012-01-01

    This article contains a proof of the MDS conjecture for k a parts per thousand currency sign 2p - 2. That is, that if S is a set of vectors of in which every subset of S of size k is a basis, where q = p (h) , p is prime and q is not and k a parts per thousand currency sign 2p - 2, then |S| a parts per thousand currency sign q + 1. It also contains a short proof of the same fact for k a parts per thousand currency sign p, for all q.

  17. Quality of Gaussian basis sets: direct optimization of orbital exponents by the method of conjugate gradients

    International Nuclear Information System (INIS)

    Kari, R.E.; Mezey, P.G.; Csizmadia, I.G.

    1975-01-01

    Expressions are given for calculating the energy gradient vector in the exponent space of Gaussian basis sets and a technique to optimize orbital exponents using the method of conjugate gradients is described. The method is tested on the (9/sups/5/supp/) Gaussian basis space and optimum exponents are determined for the carbon atom. The analysis of the results shows that the calculated one-electron properties converge more slowly to their optimum values than the total energy converges to its optimum value. In addition, basis sets approximating the optimum total energy very well can still be markedly improved for the prediction of one-electron properties. For smaller basis sets, this improvement does not warrant the necessary expense

  18. Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets

    DEFF Research Database (Denmark)

    Oddershede, Jens; Ogilvie, John F.; Sauer, Stephan P. A.

    2017-01-01

    Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the conver......Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases......, but that the convergence towards the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules....

  19. Systematic determination of extended atomic orbital basis sets and application to molecular SCF and MCSCF calculations

    Energy Technology Data Exchange (ETDEWEB)

    Feller, D.F.

    1979-01-01

    The behavior of the two exponential parameters in an even-tempered gaussian basis set is investigated as the set optimally approaches an integral transform representation of the radial portion of atomic and molecular orbitals. This approach permits a highly accurate assessment of the Hartree-Fock limit for atoms and molecules.

  20. Thermodynamic basis for effective energy utilization

    Energy Technology Data Exchange (ETDEWEB)

    Rogers, J. T.

    1977-10-15

    A major difficulty in a quantitative assessment of effective energy utilization is that energy is always conserved (the First Law of Thermodynamics). However, the Second Law of Thermodynamics shows that, although energy cannot be destroyed, it can be degraded to a state in which it is of no further use for performing tasks. Thus, in considering the present world energy crisis, we are not really concerned with the conservation of energy but with the conservation of its ability to perform useful tasks. A measure of this ability is thermodynamic availability or, a less familiar term, exergy. In a real sense, we are concerned with an entropy-crisis, rather than an energy crisis. Analysis of energy processes on an exergy basis provides significantly different insights into the processes than those obtained from a conventional energy analysis. For example, process steam generation in an industrial boiler may appear quite efficient on the basis of a conventional analysis, but is shown to have very low effective use of energy when analyzed on an exergy basis. Applications of exergy analysis to other systems, such as large fossil and nuclear power stations, are discussed, and the benefits of extraction combined-purpose plants are demonstrated. Other examples of the application of the exergy concept in the industrial and residential energy sectors are also given. The concept is readily adaptable to economic optimization. Examples are given of economic optimization on an availability basis of an industrial heat exchanger and of a combined-purpose nuclear power and heavy-water production plant. Finally, the utility of the concept of exergy in assessing the energy requirements of an industrial society is discussed.

  1. Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

    CERN Document Server

    Massobrio, C

    2003-01-01

    Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm sup - sup 1). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm sup - sup 1 to -300 cm sup - sup 1. The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and r...

  2. Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

    International Nuclear Information System (INIS)

    Massobrio, C.; Ruiz, E.

    2003-01-01

    Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm -1 ). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm -1 to -300 cm -1 . The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and rationalize the magnetic properties of molecular-based materials. (author)

  3. Physiological Basis for Prompt Health Effects

    International Nuclear Information System (INIS)

    VINCENT, Andrew

    2006-01-01

    As input to design considerations precluding worker radiological exposure that could lead to an acute health effect from a postulated accident condition, an assessment of the short term health effects was performed. To assure that the impact of the accident scenario on the individual is appropriately considered, both external and internal exposures are included in the evaluation. The focus of this evaluation was to develop a quantitative basis from which to consider the level of exposure postulated in an accident that could lead to a defined physiological impact for short term health effects. This paper does not assess latent health effects of radiological exposure associated with normal operations or emergency response guidelines as these are clearly articulated in existing regulations and ICRP documents. The intent of this paper is to facilitate a dialogue on the appropriate meaning of currently undefined terms such as ''significant'' exposure and ''high-hazard material'' in DSA development

  4. Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

    International Nuclear Information System (INIS)

    Woon, D.E.; Dunning, T.H. Jr.

    1994-01-01

    An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long-range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α 1 ), quadrupole (α 2 ), and octopole (α 3 ) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar. Several methods of correlation treatment were examined, including various orders of Moller--Plesset perturbation theory (MP2, MP3, MP4), coupled-cluster theory with and without perturbative treatment of triple excitations [CCSD, CCSD(T)], and singles and doubles configuration interaction (CISD). All of the basis sets considered here were constructed by adding even-tempered sets of diffuse functions to the correlation consistent basis sets of Dunning and co-workers. With multiply-augmented sets we find that the electrical properties of the rare gas atoms converge smoothly to values that are in excellent agreement with the available experimental data and/or previously computed results. As a further test of the basis sets presented here, the dipole polarizabilities of the F - and Cl - anions and of the HCl and N 2 molecules are also reported

  5. Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.

    Science.gov (United States)

    Zhu, Wuming; Trickey, S B

    2017-12-28

    In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li + , Be + , and B + , in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B

  6. Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

    Science.gov (United States)

    Zhu, Wuming; Trickey, S. B.

    2017-12-01

    In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

  7. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    International Nuclear Information System (INIS)

    Souza, Fabio A. L. de; Jorge, Francisco E.

    2013-01-01

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

  8. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

    2013-07-15

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

  9. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

    International Nuclear Information System (INIS)

    Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon

    2015-01-01

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF − and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN + , and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects

  10. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

    Energy Technology Data Exchange (ETDEWEB)

    Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)

    2015-06-07

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF{sup −} and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN{sup +}, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.

  11. On the use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Sauer, Stephan P. A.; Milhøj, Birgitte O.

    2013-01-01

    The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c......The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site...

  12. On the use of locally dense basis sets in the calculation of EPR hyperfine couplings

    DEFF Research Database (Denmark)

    Milhøj, Birgitte Olai; Hedegård, Erik D.; Sauer, Stephan P. A.

    2013-01-01

    The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c......The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site...

  13. Magnetic anisotropy basis sets for epitaxial (110) and (111) REFe2 nanofilms

    International Nuclear Information System (INIS)

    Bowden, G J; Martin, K N; Fox, A; Rainford, B D; Groot, P A J de

    2008-01-01

    Magnetic anisotropy basis sets for the cubic Laves phase rare earth intermetallic REFe 2 compounds are discussed in some detail. Such compounds can be either free standing, or thin films grown in either (110) or (111) mode using molecular beam epitaxy. For the latter, it is useful to rotate to a new coordinate system where the z-axis coincides with the growth axes of the film. In this paper, three symmetry adapted basis sets are given, for multi-pole moments up to n = 12. These sets can be used for free-standing compounds and for (110) and (111) epitaxial films. In addition, the distortion of REFe 2 films, grown on sapphire substrates, is also considered. The distortions are different for the (110) and (111) films. Strain-induced harmonic sets are given for both specific and general distortions. Finally, some predictions are made concerning the preferred direction of easy magnetization in (111) molecular beam epitaxy grown REFe 2 films

  14. Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

    Energy Technology Data Exchange (ETDEWEB)

    Hsu, Po Jen; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw [Complex Liquids Laboratory, Department of Physics, National Central University, Chungli 320, Taiwan and Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei 115, Taiwan (China); Rapallo, Arnaldo [Istituto per lo Studio delle Macromolecole (ISMAC) Consiglio Nazionale delle Ricerche (CNR), via E. Bassini 15, C.A.P 20133 Milano (Italy)

    2014-03-14

    Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

  15. Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

    International Nuclear Information System (INIS)

    Hsu, Po Jen; Lai, S. K.; Rapallo, Arnaldo

    2014-01-01

    Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

  16. Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation

    Czech Academy of Sciences Publication Activity Database

    Csonka, G. I.; Kaminský, Jakub

    2011-01-01

    Roč. 7, č. 4 (2011), s. 988-997 ISSN 1549-9618 Institutional research plan: CEZ:AV0Z40550506 Keywords : MP2 * basis set extrapolation * saccharides Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.215, year: 2011

  17. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set

    NARCIS (Netherlands)

    Paschoal, D.; Fonseca Guerra, C.; de Oliveira, M.A.L.; Ramalho, T.C.; Dos Santos, H.F.

    2016-01-01

    Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the

  18. An approach to develop chemical intuition for atomistic electron transport calculations using basis set rotations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, A.; Solomon, G. C. [Department of Chemistry and Nano-Science Center, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø (Denmark)

    2016-05-21

    Single molecule conductance measurements are often interpreted through computational modeling, but the complexity of these calculations makes it difficult to directly link them to simpler concepts and models. Previous work has attempted to make this connection using maximally localized Wannier functions and symmetry adapted basis sets, but their use can be ambiguous and non-trivial. Starting from a Hamiltonian and overlap matrix written in a hydrogen-like basis set, we demonstrate a simple approach to obtain a new basis set that is chemically more intuitive and allows interpretation in terms of simple concepts and models. By diagonalizing the Hamiltonians corresponding to each atom in the molecule, we obtain a basis set that can be partitioned into pseudo-σ and −π and allows partitioning of the Landuaer-Büttiker transmission as well as create simple Hückel models that reproduce the key features of the full calculation. This method provides a link between complex calculations and simple concepts and models to provide intuition or extract parameters for more complex model systems.

  19. 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.

    Science.gov (United States)

    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.

  20. An editor for the maintenance and use of a bank of contracted Gaussian basis set functions

    International Nuclear Information System (INIS)

    Taurian, O.E.

    1984-01-01

    A bank of basis sets to be used in ab-initio calculations has been created. The bases are sets of contracted Gaussian type orbitals to be used as input to any molecular integral package. In this communication we shall describe the organization of the bank and a portable editor program which was designed for its maintenance and use. This program is operated by commands and it may be used to obtain any kind of information about the bases in the bank as well as to produce output to be directly used as input for different integral programs. The editor may also be used to format basis sets in the conventional way utilized in publications, as well as to generate a complete, or partial, manual of the contents of the bank if so desired. (orig.)

  1. Framing effects: behavioral dynamics and neural basis.

    Science.gov (United States)

    Zheng, Hongming; Wang, X T; Zhu, Liqi

    2010-09-01

    This study examined the neural basis of framing effects using life-death decision problems framed either positively in terms of lives saved or negatively in terms of lives lost in large group and small group contexts. Using functional MRI we found differential brain activations to the verbal and social cues embedded in the choice problems. In large group contexts, framing effects were significant where participants were more risk seeking under the negative (loss) framing than under the positive (gain) framing. This behavioral difference in risk preference was mainly regulated by the activation in the right inferior frontal gyrus, including the homologue of the Broca's area. In contrast, framing effects diminished in small group contexts while the insula and parietal lobe in the right hemisphere were distinctively activated, suggesting an important role of emotion in switching choice preference from an indecisive mode to a more consistent risk-taking inclination, governed by a kith-and-kin decision rationality. Copyright 2010 Elsevier Ltd. All rights reserved.

  2. The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets

    International Nuclear Information System (INIS)

    Kollmar, Christian; Neese, Frank

    2014-01-01

    The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples

  3. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Witte, Jonathon [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Neaton, Jeffrey B. [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720 (United States); Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2016-05-21

    With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

  4. Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST

    Energy Technology Data Exchange (ETDEWEB)

    Torralba, A S; Brazdova, V; Gillan, M J; Bowler, D R [Materials Simulation Laboratory, UCL, Gower Street, London WC1E 6BT (United Kingdom); Todorovic, M; Miyazaki, T [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Choudhury, R [London Centre for Nanotechnology, UCL, 17-19 Gordon Street, London WC1H 0AH (United Kingdom)], E-mail: david.bowler@ucl.ac.uk

    2008-07-23

    Various aspects of the implementation of pseudo-atomic orbitals (PAOs) as basis functions for the linear scaling CONQUEST code are presented. Preliminary results for the assignment of a large set of PAOs to a smaller space of support functions are encouraging, and an important related proof on the necessary symmetry of the support functions is shown. Details of the generation and integration schemes for the PAOs are also given.

  5. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

    International Nuclear Information System (INIS)

    Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin

    2016-01-01

    Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.

  6. Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations.

    Science.gov (United States)

    Hellweg, Arnim; Rappoport, Dmitrij

    2015-01-14

    We report optimized auxiliary basis sets for use with the Karlsruhe segmented contracted basis sets including moderately diffuse basis functions (Rappoport and Furche, J. Chem. Phys., 2010, 133, 134105) in resolution-of-the-identity (RI) post-self-consistent field (post-SCF) computations for the elements H-Rn (except lanthanides). The errors of the RI approximation using optimized auxiliary basis sets are analyzed on a comprehensive test set of molecules containing the most common oxidation states of each element and do not exceed those of the corresponding unaugmented basis sets. During these studies an unsatisfying performance of the def2-SVP and def2-QZVPP auxiliary basis sets for Barium was found and improved sets are provided. We establish the versatility of the def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets for RI-MP2 and RI-CC (coupled-cluster) energy and property calculations. The influence of diffuse basis functions on correlation energy, basis set superposition error, atomic electron affinity, dipole moments, and computational timings is evaluated at different levels of theory using benchmark sets and showcase examples.

  7. Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sorella, S., E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste (Italy); Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr [Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Mazzola, G., E-mail: gmazzola@phys.ethz.ch [Theoretische Physik, ETH Zurich, 8093 Zurich (Switzerland); Casula, M., E-mail: michele.casula@impmc.upmc.fr [CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

    2015-12-28

    We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.

  8. An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

    Science.gov (United States)

    Feller, David; Peterson, Kirk A

    2013-08-28

    The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies 0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

  9. Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.

    Science.gov (United States)

    Brandenburg, Jan Gerit; Alessio, Maristella; Civalleri, Bartolomeo; Peintinger, Michael F; Bredow, Thomas; Grimme, Stefan

    2013-09-26

    We extend the previously developed geometrical correction for the inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. We report gCP results compared to those from the standard Boys-Bernardi counterpoise correction scheme and large basis set calculations. The applicability of the method to molecular crystals as the main target is tested for the benchmark set X23. It consists of 23 noncovalently bound crystals as introduced by Johnson et al. (J. Chem. Phys. 2012, 137, 054103) and refined by Tkatchenko et al. (J. Chem. Phys. 2013, 139, 024705). In order to accurately describe long-range electron correlation effects, we use the standard atom-pairwise dispersion correction scheme DFT-D3. We show that a combination of DFT energies with small atom-centered basis sets, the D3 dispersion correction, and the gCP correction can accurately describe van der Waals and hydrogen-bonded crystals. Mean absolute deviations of the X23 sublimation energies can be reduced by more than 70% and 80% for the standard functionals PBE and B3LYP, respectively, to small residual mean absolute deviations of about 2 kcal/mol (corresponding to 13% of the average sublimation energy). As a further test, we compute the interlayer interaction of graphite for varying distances and obtain a good equilibrium distance and interaction energy of 6.75 Å and -43.0 meV/atom at the PBE-D3-gCP/SVP level. We fit the gCP scheme for a recently developed pob-TZVP solid-state basis set and obtain reasonable results for the X23 benchmark set and the potential energy curve for water adsorption on a nickel (110) surface.

  10. OBESITY OF ADULTS LIVING IN THE URBAN SETTINGS AS BASIS FOR DIFFERENT APPLICATIONS OF RECREATIONAL SPORTS

    Directory of Open Access Journals (Sweden)

    Vesko Drašković

    2008-08-01

    Full Text Available According to the World Health Organization’s data, obesity is one of the main risk factors for the human health, especially in so called “mature age”, that is in forties and fiftees of the human’s life. There are many causes of obesity, and the most common ones are unadequate or excessive nutrition, low quality food rich in fats and highly caloric sweetener, unsufficient physical activity – hypokinesy, but also technical and technological development of the modern World (TV, cell phones, elevators, cars etc.. The objective of this research is to define the obesity of adults living in the urban settings through BMI (body mass index and to create, on the basis of these findings, the basis for different applications of the recreational sports programme.

  11. Spectral properties of minimal-basis-set orbitals: Implications for molecular electronic continuum states

    Science.gov (United States)

    Langhoff, P. W.; Winstead, C. L.

    Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single-excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial-channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal-basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes.

  12. Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations.

    Science.gov (United States)

    Nagata, Takeshi; Iwata, Suehiro

    2004-02-22

    The locally projected self-consistent field molecular orbital method for molecular interaction (LP SCF MI) is reformulated for multifragment systems. For the perturbation expansion, two types of the local excited orbitals are defined; one is fully local in the basis set on a fragment, and the other has to be partially delocalized to the basis sets on the other fragments. The perturbation expansion calculations only within single excitations (LP SE MP2) are tested for water dimer, hydrogen fluoride dimer, and colinear symmetric ArM+ Ar (M = Na and K). The calculated binding energies of LP SE MP2 are all close to the corresponding counterpoise corrected SCF binding energy. By adding the single excitations, the deficiency in LP SCF MI is thus removed. The results suggest that the exclusion of the charge-transfer effects in LP SCF MI might indeed be the cause of the underestimation for the binding energy. (c) 2004 American Institute of Physics.

  13. Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

    Science.gov (United States)

    Zhang, Xing; Carter, Emily A.

    2018-01-01

    We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

  14. Symmetry-adapted basis sets automatic generation for problems in chemistry and physics

    CERN Document Server

    Avery, John Scales; Avery, James Emil

    2012-01-01

    In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed

  15. Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets

    Science.gov (United States)

    Monten, Ruben; Hajgató, Balázs; Deleuze, Michael S.

    2011-10-01

    The static dipole polarizabilities of Ne, CO, N2, F2, HF, H2O, HCN, and C2H2 (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C2H4 (ethylene) and C2H6 (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born-Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%.

  16. MRD-CI potential surfaces using balanced basis sets. IV. The H2 molecule and the H3 surface

    International Nuclear Information System (INIS)

    Wright, J.S.; Kruus, E.

    1986-01-01

    The utility of midbond functions in molecular calculations was tested in two cases where the correct results are known: the H 2 potential curve and the collinear H 3 potential surface. For H 2 , a variety of basis sets both with and without bond functions was compared to the exact nonrelativistic potential curve of Kolos and Wolniewicz [J. Chem. Phys. 43, 2429 (1965)]. It was found that optimally balanced basis sets at two levels of quality were the double zeta single polarization plus sp bond function basis (BF1) and the triple zeta double polarization plus two sets of sp bond function basis (BF2). These gave bond dissociation energies D/sub e/ = 4.7341 and 4.7368 eV, respectively (expt. 4.7477 eV). Four basis sets were tested for basis set superposition errors, which were found to be small relative to basis set incompleteness and therefore did not affect any conclusions regarding basis set balance. Basis sets BF1 and BF2 were used to construct potential surfaces for collinear H 3 , along with the corresponding basis sets DZ*P and TZ*PP which contain no bond functions. Barrier heights of 12.52, 10.37, 10.06, and 9.96 kcal/mol were obtained for basis sets DZ*P, TZ*PP, BF1, and BF2, respectively, compared to an estimated limiting value of 9.60 kcal/mol. Difference maps, force constants, and relative rms deviations show that the bond functions improve the surface shape as well as the barrier height

  17. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

    Science.gov (United States)

    Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

    2008-04-24

    We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

  18. Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

    Science.gov (United States)

    Mitin, Alexander V

    2013-09-05

    The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

  19. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

    NARCIS (Netherlands)

    Dyall, K.G.; Gomes, A.S.P.; Visscher, L.

    2010-01-01

    Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the

  20. 42 CFR 415.170 - Conditions for payment on a fee schedule basis for physician services in a teaching setting.

    Science.gov (United States)

    2010-10-01

    ... physician services in a teaching setting. 415.170 Section 415.170 Public Health CENTERS FOR MEDICARE... BY PHYSICIANS IN PROVIDERS, SUPERVISING PHYSICIANS IN TEACHING SETTINGS, AND RESIDENTS IN CERTAIN SETTINGS Physician Services in Teaching Settings § 415.170 Conditions for payment on a fee schedule basis...

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

    Science.gov (United States)

    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.

  2. Dynamic sensitivity analysis of long running landslide models through basis set expansion and meta-modelling

    Science.gov (United States)

    Rohmer, Jeremy

    2016-04-01

    Predicting the temporal evolution of landslides is typically supported by numerical modelling. Dynamic sensitivity analysis aims at assessing the influence of the landslide properties on the time-dependent predictions (e.g., time series of landslide displacements). Yet two major difficulties arise: 1. Global sensitivity analysis require running the landslide model a high number of times (> 1000), which may become impracticable when the landslide model has a high computation time cost (> several hours); 2. Landslide model outputs are not scalar, but function of time, i.e. they are n-dimensional vectors with n usually ranging from 100 to 1000. In this article, I explore the use of a basis set expansion, such as principal component analysis, to reduce the output dimensionality to a few components, each of them being interpreted as a dominant mode of variation in the overall structure of the temporal evolution. The computationally intensive calculation of the Sobol' indices for each of these components are then achieved through meta-modelling, i.e. by replacing the landslide model by a "costless-to-evaluate" approximation (e.g., a projection pursuit regression model). The methodology combining "basis set expansion - meta-model - Sobol' indices" is then applied to the La Frasse landslide to investigate the dynamic sensitivity analysis of the surface horizontal displacements to the slip surface properties during the pore pressure changes. I show how to extract information on the sensitivity of each main modes of temporal behaviour using a limited number (a few tens) of long running simulations. In particular, I identify the parameters, which trigger the occurrence of a turning point marking a shift between a regime of low values of landslide displacements and one of high values.

  3. Structural basis for inhibition of the histone chaperone activity of SET/TAF-Iβ by cytochrome c.

    Science.gov (United States)

    González-Arzola, Katiuska; Díaz-Moreno, Irene; Cano-González, Ana; Díaz-Quintana, Antonio; Velázquez-Campoy, Adrián; Moreno-Beltrán, Blas; López-Rivas, Abelardo; De la Rosa, Miguel A

    2015-08-11

    Chromatin is pivotal for regulation of the DNA damage process insofar as it influences access to DNA and serves as a DNA repair docking site. Recent works identify histone chaperones as key regulators of damaged chromatin's transcriptional activity. However, understanding how chaperones are modulated during DNA damage response is still challenging. This study reveals that the histone chaperone SET/TAF-Iβ interacts with cytochrome c following DNA damage. Specifically, cytochrome c is shown to be translocated into cell nuclei upon induction of DNA damage, but not upon stimulation of the death receptor or stress-induced pathways. Cytochrome c was found to competitively hinder binding of SET/TAF-Iβ to core histones, thereby locking its histone-binding domains and inhibiting its nucleosome assembly activity. In addition, we have used NMR spectroscopy, calorimetry, mutagenesis, and molecular docking to provide an insight into the structural features of the formation of the complex between cytochrome c and SET/TAF-Iβ. Overall, these findings establish a framework for understanding the molecular basis of cytochrome c-mediated blocking of SET/TAF-Iβ, which subsequently may facilitate the development of new drugs to silence the oncogenic effect of SET/TAF-Iβ's histone chaperone activity.

  4. Numerical Aspects of Atomic Physics: Helium Basis Sets and Matrix Diagonalization

    Science.gov (United States)

    Jentschura, Ulrich; Noble, Jonathan

    2014-03-01

    We present a matrix diagonalization algorithm for complex symmetric matrices, which can be used in order to determine the resonance energies of auto-ionizing states of comparatively simple quantum many-body systems such as helium. The algorithm is based in multi-precision arithmetic and proceeds via a tridiagonalization of the complex symmetric (not necessarily Hermitian) input matrix using generalized Householder transformations. Example calculations involving so-called PT-symmetric quantum systems lead to reference values which pertain to the imaginary cubic perturbation (the imaginary cubic anharmonic oscillator). We then proceed to novel basis sets for the helium atom and present results for Bethe logarithms in hydrogen and helium, obtained using the enhanced numerical techniques. Some intricacies of ``canned'' algorithms such as those used in LAPACK will be discussed. Our algorithm, for complex symmetric matrices such as those describing cubic resonances after complex scaling, is faster than LAPACK's built-in routines, for specific classes of input matrices. It also offer flexibility in terms of the calculation of the so-called implicit shift, which is used in order to ``pivot'' the system toward the convergence to diagonal form. We conclude with a wider overview.

  5. The Raman Spectrum of the Squarate (C4O4-2 Anion: An Ab Initio Basis Set Dependence Study

    Directory of Open Access Journals (Sweden)

    Miranda Sandro G. de

    2002-01-01

    Full Text Available The Raman excitation profile of the squarate anion, C4O4-2 , was calculated using ab initio methods at the Hartree-Fock using Linear Response Theory (LRT for six excitation frequencies: 632.5, 514.5, 488.0, 457.9, 363.8 and 337.1 nm. Five basis set functions (6-31G*, 6-31+G*, cc-pVDZ, aug-cc-pVDZ and Sadlej's polarizability basis set were investigated aiming to evaluate the performance of the 6-31G* set for numerical convergence and computational cost in relation to the larger basis sets. All basis sets reproduce the main spectroscopic features of the Raman spectrum of this anion for the excitation interval investigated. The 6-31G* basis set presented, on average, the same accuracy of numerical results as the larger sets but at a fraction of the computational cost showing that it is suitable for the theoretical investigation of the squarate dianion and its complexes and derivatives.

  6. Chemical bonding analysis for solid-state systems using intrinsic oriented quasiatomic minimal-basis-set orbitals

    International Nuclear Information System (INIS)

    Yao, Y.X.; Wang, C.Z.; Ho, K.M.

    2010-01-01

    A chemical bonding scheme is presented for the analysis of solid-state systems. The scheme is based on the intrinsic oriented quasiatomic minimal-basis-set orbitals (IO-QUAMBOs) previously developed by Ivanic and Ruedenberg for molecular systems. In the solid-state scheme, IO-QUAMBOs are generated by a unitary transformation of the quasiatomic orbitals located at each site of the system with the criteria of maximizing the sum of the fourth power of interatomic orbital bond order. Possible bonding and antibonding characters are indicated by the single particle matrix elements, and can be further examined by the projected density of states. We demonstrate the method by applications to graphene and (6,0) zigzag carbon nanotube. The oriented-orbital scheme automatically describes the system in terms of sp 2 hybridization. The effect of curvature on the electronic structure of the zigzag carbon nanotube is also manifested in the deformation of the intrinsic oriented orbitals as well as a breaking of symmetry leading to nonzero single particle density matrix elements. In an additional study, the analysis is performed on the Al 3 V compound. The main covalent bonding characters are identified in a straightforward way without resorting to the symmetry analysis. Our method provides a general way for chemical bonding analysis of ab initio electronic structure calculations with any type of basis sets.

  7. Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations.

    Science.gov (United States)

    Laun, Joachim; Vilela Oliveira, Daniel; Bredow, Thomas

    2018-02-22

    Consistent basis sets of double- and triple-zeta valence with polarization quality for the fifth period have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are an extension of the pob-TZVP basis sets, and are based on the full-relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-SVP and def2-TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self-consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob-DZVP and pob-TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

  8. Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

    Science.gov (United States)

    Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

    2009-04-01

    Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

  9. Expressing clinical data sets with openEHR archetypes: a solid basis for ubiquitous computing.

    Science.gov (United States)

    Garde, Sebastian; Hovenga, Evelyn; Buck, Jasmin; Knaup, Petra

    2007-12-01

    The purpose of this paper is to analyse the feasibility and usefulness of expressing clinical data sets (CDSs) as openEHR archetypes. For this, we present an approach to transform CDS into archetypes, and outline typical problems with CDS and analyse whether some of these problems can be overcome by the use of archetypes. Literature review and analysis of a selection of existing Australian, German, other European and international CDSs; transfer of a CDS for Paediatric Oncology into openEHR archetypes; implementation of CDSs in application systems. To explore the feasibility of expressing CDS as archetypes an approach to transform existing CDSs into archetypes is presented in this paper. In case of the Paediatric Oncology CDS (which consists of 260 data items) this lead to the definition of 48 openEHR archetypes. To analyse the usefulness of expressing CDS as archetypes, we identified nine problems with CDS that currently remain unsolved without a common model underpinning the CDS. Typical problems include incompatible basic data types and overlapping and incompatible definitions of clinical content. A solution to most of these problems based on openEHR archetypes is motivated. With regard to integrity constraints, further research is required. While openEHR cannot overcome all barriers to Ubiquitous Computing, it can provide the common basis for ubiquitous presence of meaningful and computer-processable knowledge and information, which we believe is a basic requirement for Ubiquitous Computing. Expressing CDSs as openEHR archetypes is feasible and advantageous as it fosters semantic interoperability, supports ubiquitous computing, and helps to develop archetypes that are arguably of better quality than the original CDS.

  10. Ab initio localized basis set study of structural parameters and elastic properties of HfO2 polymorphs

    International Nuclear Information System (INIS)

    Caravaca, M A; Casali, R A

    2005-01-01

    The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2 1 /c, Pbca, Pnma, Fm3m, P4 2 nmc and Pa3 phases of HfO 2 . Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2 1 /c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2 1 /c → Pbca and Pbca → Pnma, respectively, in accordance with different high pressure experimental values

  11. Ab initio localized basis set study of structural parameters and elastic properties of HfO{sub 2} polymorphs

    Energy Technology Data Exchange (ETDEWEB)

    Caravaca, M A [Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia (Argentina); Casali, R A [Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad, 5600-Corrientes (Argentina)

    2005-09-21

    The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2{sub 1}/c, Pbca, Pnma, Fm3m, P4{sub 2}nmc and Pa3 phases of HfO{sub 2}. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2{sub 1}/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2{sub 1}/c {yields} Pbca and Pbca {yields} Pnma, respectively, in accordance with different high pressure experimental values.

  12. 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

    Science.gov (United States)

    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.

  13. 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.

    Science.gov (United States)

    Hill, J Grant; Peterson, Kirk A

    2017-12-28

    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.

  14. Simulating the oxygen content of ambient organic aerosol with the 2D volatility basis set

    Directory of Open Access Journals (Sweden)

    B. N. Murphy

    2011-08-01

    Full Text Available A module predicting the oxidation state of organic aerosol (OA has been developed using the two-dimensional volatility basis set (2D-VBS framework. This model is an extension of the 1D-VBS framework and tracks saturation concentration and oxygen content of organic species during their atmospheric lifetime. The host model, a one-dimensional Lagrangian transport model, is used to simulate air parcels arriving at Finokalia, Greece during the Finokalia Aerosol Measurement Experiment in May 2008 (FAME-08. Extensive observations were collected during this campaign using an aerosol mass spectrometer (AMS and a thermodenuder to determine the chemical composition and volatility, respectively, of the ambient OA. Although there are several uncertain model parameters, the consistently high oxygen content of OA measured during FAME-08 (O:C = 0.8 can help constrain these parameters and elucidate OA formation and aging processes that are necessary for achieving the high degree of oxygenation observed. The base-case model reproduces observed OA mass concentrations (measured mean = 3.1 μg m−3, predicted mean = 3.3 μg m−3 and O:C (predicted O:C = 0.78 accurately. A suite of sensitivity studies explore uncertainties due to (1 the anthropogenic secondary OA (SOA aging rate constant, (2 assumed enthalpies of vaporization, (3 the volatility change and number of oxygen atoms added for each generation of aging, (4 heterogeneous chemistry, (5 the oxidation state of the first generation of compounds formed from SOA precursor oxidation, and (6 biogenic SOA aging. Perturbations in most of these parameters do impact the ability of the model to predict O:C well throughout the simulation period. By comparing measurements of the O:C from FAME-08, several sensitivity cases including a high oxygenation case, a low oxygenation case, and biogenic SOA aging case are found to unreasonably depict OA aging, keeping in mind that this study does not consider

  15. Zeroth-order exchange energy as a criterion for optimized atomic basis sets in interatomic force calculations

    International Nuclear Information System (INIS)

    Varandas, A.J.C.

    1980-01-01

    A suggestion is made for using the zeroth-order exchange term, at the one-exchange level, in the perturbation development of the interaction energy as a criterion for optmizing the atomic basis sets in interatomic force calculations. The approach is illustrated for the case of two helium atoms. (orig.)

  16. Formation and physical characteristics of van der Waals molecules, cations, and anions: Estimates of complete basis set values

    Czech Academy of Sciences Publication Activity Database

    Zahradník, Rudolf; Šroubková, Libuše

    2005-01-01

    Roč. 104, č. 1 (2005), s. 52-63 ISSN 0020-7608 Institutional research plan: CEZ:AV0Z40400503 Keywords : intermolecular complexes * van der Waals species * ab initio calculations * complete basis set values * estimates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.192, year: 2005

  17. Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

    Science.gov (United States)

    Varandas, António J. C.

    2018-04-01

    Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that extrapolate to the estimated basis set limit attracts immediate interest. The situation is somewhat more satisfactory at the Hartree-Fock level because numerical calculation of the energy is often affordable at nearly converged basis set levels. Still, extrapolation schemes for the Hartree-Fock energy are addressed here, although the focus is on the more slowly convergent and computationally demanding correlation energy. Because they are frequently based on the gold-standard coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)], correlated calculations are often affordable only with the smallest basis sets, and hence single-level extrapolations from one raw energy could attain maximum usefulness. This possibility is examined. Whenever possible, this review uses raw data from second-order Møller-Plesset perturbation theory, as well as CCSD, CCSD(T), and multireference configuration interaction methods. Inescapably, the emphasis is on work done by the author's research group. Certain issues in need of further research or review are pinpointed.

  18. 6 CFR 13.1 - Basis, purpose, scope and effect.

    Science.gov (United States)

    2010-01-01

    ... 6 Domestic Security 1 2010-01-01 2010-01-01 false Basis, purpose, scope and effect. 13.1 Section 13.1 Domestic Security DEPARTMENT OF HOMELAND SECURITY, OFFICE OF THE SECRETARY PROGRAM FRAUD CIVIL... Security on or after October 12, 2005. (2) Program fraud cases initiated by any component of the Department...

  19. Relaxation of functions of STO-3G and 6-31G* basis sets in the series of isoelectronic to LiF molecule

    International Nuclear Information System (INIS)

    Ermakov, A.I.; Belousov, V.V.

    2007-01-01

    Relaxation effect of functions of the basis sets (BS) STO-3G and 6-31G* on their equilibration in the series of isoelectron molecules: LiF, BeO, BN and C 2 is considered. Values of parameters (exponential factor of basis functions, orbital exponents of Gauss primitives and coefficients of their grouping) of basis functions in molecules are discovered using the criterion of minimum of energy by the unlimited Hartree-Fock method calculations (UHF) with the help of direct optimization of parameters: the simplex-method and Rosenbrock method. Certain schemes of optimization differing by the amount of varying parameters have been done. Interaction of basis functions parameters of concerned sets through medium values of the Gauss exponents is established. Effects of relaxation on the change of full energy and relative errors of the calculations of interatomic distances, normal oscillations frequencies, dissociation energy and other properties of molecules are considered. Change of full energy during the relaxation of basis functions (RBF) STO-3G and 6-31G* amounts 1100 and 80 kJ/mol correspondingly, and it is in need of the account during estimation of energetic characteristics, especially for systems with high-polar chemical bonds. The relaxation BS STO-3G practically in all considered cases improves description of molecular properties, whereas the relaxation BS 6-31G* lightly effects on its equilibration [ru

  20. Design of cognitive engine for cognitive radio based on the rough sets and radial basis function neural network

    Science.gov (United States)

    Yang, Yanchao; Jiang, Hong; Liu, Congbin; Lan, Zhongli

    2013-03-01

    Cognitive radio (CR) is an intelligent wireless communication system which can dynamically adjust the parameters to improve system performance depending on the environmental change and quality of service. The core technology for CR is the design of cognitive engine, which introduces reasoning and learning methods in the field of artificial intelligence, to achieve the perception, adaptation and learning capability. Considering the dynamical wireless environment and demands, this paper proposes a design of cognitive engine based on the rough sets (RS) and radial basis function neural network (RBF_NN). The method uses experienced knowledge and environment information processed by RS module to train the RBF_NN, and then the learning model is used to reconfigure communication parameters to allocate resources rationally and improve system performance. After training learning model, the performance is evaluated according to two benchmark functions. The simulation results demonstrate the effectiveness of the model and the proposed cognitive engine can effectively achieve the goal of learning and reconfiguration in cognitive radio.

  1. Typed Sets as a Basis for Object-Oriented Database Schemas

    NARCIS (Netherlands)

    Balsters, H.; de By, R.A.; Zicari, R.

    The object-oriented data model TM is a language that is based on the formal theory of FM, a typed language with object-oriented features such as attributes and methods in the presence of subtyping. The general (typed) set constructs of FM allow one to deal with (database) constraints in TM. The

  2. Optimization of metabolite basis sets prior to quantitation in magnetic resonance spectroscopy: an approach based on quantum mechanics

    International Nuclear Information System (INIS)

    Lazariev, A; Graveron-Demilly, D; Allouche, A-R; Aubert-Frécon, M; Fauvelle, F; Piotto, M; Elbayed, K; Namer, I-J; Van Ormondt, D

    2011-01-01

    High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1 H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed

  3. Optimization of metabolite basis sets prior to quantitation in magnetic resonance spectroscopy: an approach based on quantum mechanics

    Science.gov (United States)

    Lazariev, A.; Allouche, A.-R.; Aubert-Frécon, M.; Fauvelle, F.; Piotto, M.; Elbayed, K.; Namer, I.-J.; van Ormondt, D.; Graveron-Demilly, D.

    2011-11-01

    High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed.

  4. Many-Body Energy Decomposition with Basis Set Superposition Error Corrections.

    Science.gov (United States)

    Mayer, István; Bakó, Imre

    2017-05-09

    The problem of performing many-body decompositions of energy is considered in the case when BSSE corrections are also performed. It is discussed that the two different schemes that have been proposed go back to the two different interpretations of the original Boys-Bernardi counterpoise correction scheme. It is argued that from the physical point of view the "hierarchical" scheme of Valiron and Mayer should be preferred and not the scheme recently discussed by Ouyang and Bettens, because it permits the energy of the individual monomers and all the two-body, three-body, etc. energy components to be free of unphysical dependence on the arrangement (basis functions) of other subsystems in the cluster.

  5. Investigation of confined hydrogen atom in spherical cavity, using B-splines basis set

    Directory of Open Access Journals (Sweden)

    M Barezi

    2011-03-01

    Full Text Available Studying confined quantum systems (CQS is very important in nano technology. One of the basic CQS is a hydrogen atom confined in spherical cavity. In this article, eigenenergies and eigenfunctions of hydrogen atom in spherical cavity are calculated, using linear variational method. B-splines are used as basis functions, which can easily construct the trial wave functions with appropriate boundary conditions. The main characteristics of B-spline are its high localization and its flexibility. Besides, these functions have numerical stability and are able to spend high volume of calculation with good accuracy. The energy levels as function of cavity radius are analyzed. To check the validity and efficiency of the proposed method, extensive convergence test of eigenenergies in different cavity sizes has been carried out.

  6. Efficient G0W0 using localized basis sets: a benchmark for molecules

    Science.gov (United States)

    Koval, Petr; Per Ljungberg, Mathias; Sanchez-Portal, Daniel

    Electronic structure calculations within Hedin's GW approximation are becoming increasingly accessible to the community. In particular, as it has been shown earlier and we confirm by calculations using our MBPT_LCAO package, the computational cost of the so-called G0W0 can be made comparable to the cost of a regular Hartree-Fock calculation. In this work, we study the performance of our new implementation of G0W0 to reproduce the ionization potentials of all 117 closed-shell molecules belonging to the G2/97 test set, using a pseudo-potential starting point provided by the popular density-functional package SIESTA. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules are compared to experiment and to reference all-electron calculations. PK: Guipuzcoa Fellow; PK,ML,DSP: Deutsche Forschungsgemeinschaft (SFB1083); PK,DSP: MINECO MAT2013-46593-C6-2-P.

  7. The prefabricated building risk decision research of DM technology on the basis of Rough Set

    Science.gov (United States)

    Guo, Z. L.; Zhang, W. B.; Ma, L. H.

    2017-08-01

    With the resources crises and more serious pollution, the green building has been strongly advocated by most countries and become a new building style in the construction field. Compared with traditional building, the prefabricated building has its own irreplaceable advantages but is influenced by many uncertainties. So far, a majority of scholars have been studying based on qualitative researches from all of the word. This paper profoundly expounds its significance about the prefabricated building. On the premise of the existing research methods, combined with rough set theory, this paper redefines the factors which affect the prefabricated building risk. Moreover, it quantifies risk factors and establish an expert knowledge base through assessing. And then reduced risk factors about the redundant attributes and attribute values, finally form the simplest decision rule. This simplest decision rule, which is based on the DM technology of rough set theory, provides prefabricated building with a controllable new decision-making method.

  8. Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

    Science.gov (United States)

    Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

    2011-06-07

    The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics

  9. Lithium photoionization cross-section and dynamic polarizability using square integrable basis sets and correlated wave functions

    International Nuclear Information System (INIS)

    Hollauer, E.; Nascimento, M.A.C.

    1985-01-01

    The photoionization cross-section and dynamic polarizability for lithium atom are calculated using a discrete basis set to represent both the bound and the continuum-states of the atom, to construct an approximation to the dynamic polarizability. From the imaginary part of the complex dynamic polarizability one extracts the photoionization cross-section and from its real part the dynamic polarizability. The results are in good agreement with the experiments and other more elaborate calculations (Author) [pt

  10. Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules

    Czech Academy of Sciences Publication Activity Database

    Kupka, T.; Nieradka, M.; Stachów, M.; Pluta, T.; Nowak, P.; Kjaer, H.; Kongsted, J.; Kaminský, Jakub

    2012-01-01

    Roč. 116, č. 14 (2012), s. 3728-3738 ISSN 1089-5639 R&D Projects: GA ČR GPP208/10/P356 Institutional research plan: CEZ:AV0Z40550506 Keywords : consistent basis-sets * density-functional methods * ab-inition calculations * polarization propagator approximation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.771, year: 2012

  11. Calculations of wavefunctions and energies of electron system in Coulomb potential by variational method without a basis set

    International Nuclear Information System (INIS)

    Bykov, V.P.; Gerasimov, A.V.

    1992-08-01

    A new variational method without a basis set for calculation of the eigenvalues and eigenfunctions of Hamiltonians is suggested. The expansion of this method for the Coulomb potentials is given. Calculation of the energy and charge distribution in the two-electron system for different values of the nuclear charge Z is made. It is shown that at small Z the Coulomb forces disintegrate the electron cloud into two clots. (author). 3 refs, 4 figs, 1 tab

  12. Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

    Science.gov (United States)

    Kolmann, Stephen J.; Jordan, Meredith J. T.

    2010-02-01

    One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

  13. Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

    Science.gov (United States)

    Kolmann, Stephen J; Jordan, Meredith J T

    2010-02-07

    One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

  14. Three-body problem in quantum mechanics: Hyperspherical elliptic coordinates and harmonic basis sets

    International Nuclear Information System (INIS)

    Aquilanti, Vincenzo; Tonzani, Stefano

    2004-01-01

    Elliptic coordinates within the hyperspherical formalism for three-body problems were proposed some time ago [V. Aquilanti, S. Cavalli, and G. Grossi, J. Chem. Phys. 85, 1362 (1986)] and recently have also found application, for example, in chemical reaction theory [see O. I. Tolstikhin and H. Nakamura, J. Chem. Phys. 108, 8899 (1998)]. Here we consider their role in providing a smooth transition between the known 'symmetric' and 'asymmetric' parametrizations, and focus on the corresponding hyperspherical harmonics. These harmonics, which will be called hyperspherical elliptic, involve products of two associated Lame polynomials. We will provide an expansion of these new sets in a finite series of standard hyperspherical harmonics, producing a powerful tool for future applications in the field of scattering and bound-state quantum-mechanical three-body problems

  15. Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

    International Nuclear Information System (INIS)

    Lin Lin; Lu Jianfeng; Ying Lexing; Weinan, E

    2012-01-01

    Kohn–Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn–Sham Hamiltonian generally results in a large number of basis functions per atom in order to resolve the rapid oscillations of the Kohn–Sham orbitals around the nuclei. Previous attempts to reduce the number of basis functions per atom include the usage of atomic orbitals and similar objects, but the atomic orbitals generally require fine tuning in order to reach high accuracy. We present a novel discretization scheme that adaptively and systematically builds the rapid oscillations of the Kohn–Sham orbitals around the nuclei as well as environmental effects into the basis functions. The resulting basis functions are localized in the real space, and are discontinuous in the global domain. The continuous Kohn–Sham orbitals and the electron density are evaluated from the discontinuous basis functions using the discontinuous Galerkin (DG) framework. Our method is implemented in parallel and the current implementation is able to handle systems with at least thousands of atoms. Numerical examples indicate that our method can reach very high accuracy (less than 1 meV) with a very small number (4–40) of basis functions per atom.

  16. Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

    Science.gov (United States)

    Krogel, Jaron T.; Reboredo, Fernando A.

    2018-01-01

    Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this work, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. For production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.

  17. Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT.

    Science.gov (United States)

    Götz, Andreas W; Kollmar, Christian; Hess, Bernd A

    2005-09-01

    We present a systematic procedure for the optimization of the expansion basis for the limited expansion of diatomic overlap density functional theory (LEDO-DFT) and report on optimized auxiliary orbitals for the Ahlrichs split valence plus polarization basis set (SVP) for the elements H, Li--F, and Na--Cl. A new method to deal with near-linear dependences in the LEDO expansion basis is introduced, which greatly reduces the computational effort of LEDO-DFT calculations. Numerical results for a test set of small molecules demonstrate the accuracy of electronic energies, structural parameters, dipole moments, and harmonic frequencies. For larger molecular systems the numerical errors introduced by the LEDO approximation can lead to an uncontrollable behavior of the self-consistent field (SCF) process. A projection technique suggested by Löwdin is presented in the framework of LEDO-DFT, which guarantees for SCF convergence. Numerical results on some critical test molecules suggest the general applicability of the auxiliary orbitals presented in combination with this projection technique. Timing results indicate that LEDO-DFT is competitive with conventional density fitting methods. (c) 2005 Wiley Periodicals, Inc.

  18. A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

    Science.gov (United States)

    Simon, Sílvia; Duran, Miquel

    1997-08-01

    Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed.

  19. Symmetry Adapted Basis Sets

    DEFF Research Database (Denmark)

    Avery, John Scales; Rettrup, Sten; Avery, James Emil

    automatically with computer techniques. The method has a wide range of applicability, and can be used to solve difficult eigenvalue problems in a number of fields. The book is of special interest to quantum theorists, computer scientists, computational chemists and applied mathematicians....

  20. Need for reaction coordinates to ensure a complete basis set in an adiabatic representation of ion-atom collisions

    Science.gov (United States)

    Rabli, Djamal; McCarroll, Ronald

    2018-02-01

    This review surveys the different theoretical approaches, used to describe inelastic and rearrangement processes in collisions involving atoms and ions. For a range of energies from a few meV up to about 1 keV, the adiabatic representation is expected to be valid and under these conditions, inelastic and rearrangement processes take place via a network of avoided crossings of the potential energy curves of the collision system. In general, such avoided crossings are finite in number. The non-adiabatic coupling, due to the breakdown of the Born-Oppenheimer separation of the electronic and nuclear variables, depends on the ratio of the electron mass to the nuclear mass terms in the total Hamiltonian. By limiting terms in the total Hamiltonian correct to first order in the electron to nuclear mass ratio, a system of reaction coordinates is found which allows for a correct description of both inelastic channels. The connection between the use of reaction coordinates in the quantum description and the electron translation factors of the impact parameter approach is established. A major result is that only when reaction coordinates are used, is it possible to introduce the notion of a minimal basis set. Such a set must include all avoided crossings including both radial coupling and long range Coriolis coupling. But, only when reactive coordinates are used, can such a basis set be considered as complete. In particular when the centre of nuclear mass is used as centre of coordinates, rather than the correct reaction coordinates, it is shown that erroneous results are obtained. A few results to illustrate this important point are presented: one concerning a simple two-state Landau-Zener type avoided crossing, the other concerning a network of multiple crossings in a typical electron capture process involving a highly charged ion with a neutral atom.

  1. SCHEMA CONGRUITY – A BASIS FOR EVALUATING AMBIENT ADVERTISING EFFECTIVENESS

    Directory of Open Access Journals (Sweden)

    Jurca Maria Alina

    2013-07-01

    Full Text Available The purpose of this paper is to develop a theoretical basis for evaluating ambient advertising in relation to the schema. Ambient advertising, a creative form of out-of-home advertising that conveys direct and contextual messages by using and often altering existing elements of the environment in a way that surprises the target audience, appears to be a solution to the increasing clutter from the media. This study draws on the schema congruity theory to offer a better understanding of how consumers are processing information received from advertisements. Schemas are organized structures of knowledge and expectations that consumers develop in order to categorize the incoming information, and that they access every time they are experiencing a new situation. The schema-based approach is important in understanding consumer behavior because consumers are facing an environment filled with similar brands and products promoted by ads that sound and look alike. According to schema congruity theory information perceived as schema congruent offers a confortable feeling of familiarity and generates limited cognitive processing, whereas schema incongruent information generates surprise and triggers extensive cognitive processing in order to help individual make sense of the unusual situation. Taking into consideration the combination of the different levels of expectancy and relevancy there have been identified three congruency situations: extreme congruity, moderate incongruity and extreme incongruity. Existing research shows that moderate incongruent information offers the best results in recall and recognition and also the highest affect levels compared to extreme congruity and extreme incongruity. Based on evidence from literature this study attempts to position ambient advertising in the moderate incongruity category, thus theoretically proving the assumed effectiveness of this promotional tool. Therefore, this paper is a starting point in bringing the

  2. Simulations of smog-chamber experiments using the two-dimensional volatility basis set: linear oxygenated precursors.

    Science.gov (United States)

    Chacon-Madrid, Heber J; Murphy, Benjamin N; Pandis, Spyros N; Donahue, Neil M

    2012-10-16

    We use a two-dimensional volatility basis set (2D-VBS) box model to simulate secondary organic aerosol (SOA) mass yields of linear oxygenated molecules: n-tridecanal, 2- and 7-tridecanone, 2- and 7-tridecanol, and n-pentadecane. A hybrid model with explicit, a priori treatment of the first-generation products for each precursor molecule, followed by a generic 2D-VBS mechanism for later-generation chemistry, results in excellent model-measurement agreement. This strongly confirms that the 2D-VBS mechanism is a predictive tool for SOA modeling but also suggests that certain important first-generation products for major primary SOA precursors should be treated explicitly for optimal SOA predictions.

  3. New STO(II-3Gmag family basis sets for the calculations of the molecules magnetic properties

    Directory of Open Access Journals (Sweden)

    Karina Kapusta

    2015-10-01

    Full Text Available An efficient approach for construction of physically justified STO(II-3Gmag family basis sets for calculation of molecules magnetic properties has been proposed. The procedure of construction based upon the taken into account the second order of perturbation theory in the magnetic field case. Analytical form of correction functions has been obtained using the closed representation of the Green functions by the solution of nonhomogeneous Schrödinger equation for the model problem of "one-electron atom in the external uniform magnetic field". Their performance has been evaluated for the DFT level calculations carried out with a number of functionals. The test calculations of magnetic susceptibility and 1H nuclear magnetic shielding tensors demonstrated a good agreement of the calculated values with the experimental data.

  4. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

    Science.gov (United States)

    Kruse, Holger; Grimme, Stefan

    2012-04-21

    A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

  5. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

    Science.gov (United States)

    Kruse, Holger; Grimme, Stefan

    2012-04-01

    A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

  6. Financial effects of ETS Set Aside

    Energy Technology Data Exchange (ETDEWEB)

    Van Dril, T. [ECN Policy Studies, Petten (Netherlands)

    2012-11-26

    The EU ETS (emissions trading system) has a growing surplus of allowances built up over the last few years. The economic downturn is regarded to be a major cause of the oversupply and the low level of the CO2 allowance price. From 2013 onwards, the ETS will enter its third phase in which a substantial part of the current allowances will be auctioned. In summer 2012, the European Commission proposed a draft Regulation to adjust the timing of auctions of emission allowances. The Commission states that it is not wise to feed a market that is already oversupplied and wants to auction fewer allowances in the next years (Set Aside). These Set Aside allowances should then be auctioned in the later years of the 2013-2020 ETS period (backloading). The proposal document does not suggest permanent withdrawal of allowances, since this requires amending the ETS directive. However, permanent withdrawal (cancellation) is certainly considered as an option to reinforce the ETS. The Netherlands Ministry of Finance is primarily interested in the economic effects of Set Aside scenarios. This paper focuses on the effects of Set Aside allowances on the government budget. Not just the auction revenues are considered, but also the indirect effect on funding renewable energy generation.

  7. Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential method

    International Nuclear Information System (INIS)

    Xu, Peng; Gordon, Mark S.

    2013-01-01

    The charge transfer (CT) interaction, the most time-consuming term in the general effective fragment potential method, is made much more computationally efficient. This is accomplished by the projection of the quasiatomic minimal-basis-set orbitals (QUAMBOs) as the atomic basis onto the self-consistent field virtual molecular orbital (MO) space to select a subspace of the full virtual space called the valence virtual space. The diagonalization of the Fock matrix in terms of QUAMBOs recovers the canonical occupied orbitals and, more importantly, gives rise to the valence virtual orbitals (VVOs). The CT energies obtained using VVOs are generally as accurate as those obtained with the full virtual space canonical MOs because the QUAMBOs span the valence part of the virtual space, which can generally be regarded as “chemically important.” The number of QUAMBOs is the same as the number of minimal-basis MOs of a molecule. Therefore, the number of VVOs is significantly smaller than the number of canonical virtual MOs, especially for large atomic basis sets. This leads to a dramatic decrease in the computational cost

  8. EFFECTIVE SUMMARY FOR MASSIVE DATA SET

    Directory of Open Access Journals (Sweden)

    A. Radhika

    2015-07-01

    Full Text Available The research efforts attempt to investigate size of the data increasing interest in designing the effective algorithm for space and time reduction. Providing high-dimensional technique over large data set is difficult. However, Randomized techniques are used for analyzing the data set where the performance of the data from part of storage in networks needs to be collected and analyzed continuously. Previously collaborative filtering approach is used for finding the similar patterns based on the user ranking but the outcomes are not observed yet. Linear approach requires high running time and more space. To overcome this sketching technique is used to represent massive data sets. Sketching allows short fingerprints of the item sets of users which allow approximately computing similarity between sets of different users. The concept of sketching is to generate minimum subset of record that executes all the original records. Sketching performs two techniques dimensionality reduction which reduces rows or columns and data reduction. It is proved that sketching can be performed using Principal Component Analysis for finding index value

  9. Molecular Basis for Certain Neuroprotective Effects of Thyroid Hormone

    Directory of Open Access Journals (Sweden)

    Paul eDavis

    2011-10-01

    Full Text Available The pathophysiology of brain damage that is common to ischemia-reperfusion inury and brain trauma includes disordered neuronal and glial cell energetics, intracellular acidosis, calcium toxicity, extracellular excitotoxic glutamate accumulation and dysfunction of the cytoskeleton and endoplasmic reticulum. Thyroid hormone isoforms, 3, 5, 3'-triiodo-L-thyronine (T3 and L-thyroxine (T4, have nongenomic and genomic actions that are relevant to repair of certain features of the pathophysiology of brain damage. Thyroid hormone can nongenomically repair intracullar H+ accumulation by stimulation of the Na+/H+ exchanger and can support desirably low [Ca2+]i.c. by activation of plasma membrane Ca2+-ATPase. Thyroid hormone nongenomically stimulates astrocyte glutamate uptake, an action that protects both glial cells and neurons. The hormone supports the integrity of the cytoskeleton by its effect on actin. Several proteins linked to thyroid hormone action are also neuroprotective. For example, the hormone stimulates expression of the seladin-1 gene whose gene product is anti-apoptotic and is potentially protection in the setting of neurodegeneration. Transthyretin (TTR is a serum transport protein for T4 that is important to blood-brain barrier transfer of the hormone and TTR has also been found to be neuroprotective in the setting of ischemia. Finally, the interesting thyronamine derivatives of T4 have been shown to protect against ischemic brain damage through their ability to induce hypothermia in the intact organism. Thus, thyroid hromone or hormone derivatives have experimental promise as neuroprotective agents.

  10. Restorative effects of virtual nature settings.

    Science.gov (United States)

    Valtchanov, Deltcho; Barton, Kevin R; Ellard, Colin

    2010-10-01

    Previous research regarding the potential benefits of exposing individuals to surrogate nature (photographs and videos) has found that such immersion results in restorative effects such as increased positive affect, decreased negative affect, and decreased stress. In the current experiment, we examined whether immersion in a virtual computer-generated nature setting could produce restorative effects. Twenty-two participants were equally divided between two conditions, while controlling for gender. In each condition, participants performed a stress-induction task, and were then immersed in virtual reality (VR) for 10 minutes. The control condition featured a slide show in VR, and the nature experimental condition featured an active exploration of a virtual forest. Participants in the nature condition were found to exhibit increased positive affect and decreased stress after immersion in VR when compared to those in the control condition. The results suggest that immersion in virtual nature settings has similar beneficial effects as exposure to surrogate nature. These results also suggest that VR can be used as a tool to study and understand restorative effects.

  11. Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.

    Science.gov (United States)

    Morgan, W James; Matthews, Devin A; Ringholm, Magnus; Agarwal, Jay; Gong, Justin Z; Ruud, Kenneth; Allen, Wesley D; Stanton, John F; Schaefer, Henry F

    2018-03-13

    Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT(Q), are used as elements of molecular gradients and, in the case of CCSDT(Q), expansion coefficients of an anharmonic force field. These gradients are used to determine the CCSDTQ/CBS and CCSDT(Q)/CBS equilibrium structure of the S 0 ground state of H 2 CO where excellent agreement is observed with previous work and experimentally derived results. A fourth-order expansion about this CCSDT(Q)/CBS reference geometry using the same level of theory produces an exceptional level of agreement to spectroscopically observed vibrational band origins with a MAE of 0.57 cm -1 . Second-order vibrational perturbation theory (VPT2) and variational discrete variable representation (DVR) results are contrasted and discussed. Vibration-rotation, anharmonicity, and centrifugal distortion constants from the VPT2 analysis are reported and compared to previous work. Additionally, an initial application of a sum-over-states fourth-order vibrational perturbation theory (VPT4) formalism is employed herein, utilizing quintic and sextic derivatives obtained with a recursive algorithmic approach for response theory.

  12. Evaluation of one-dimensional and two-dimensional volatility basis sets in simulating the aging of secondary organic aerosol with smog-chamber experiments.

    Science.gov (United States)

    Zhao, Bin; Wang, Shuxiao; Donahue, Neil M; Chuang, Wayne; Hildebrandt Ruiz, Lea; Ng, Nga L; Wang, Yangjun; Hao, Jiming

    2015-02-17

    We evaluate the one-dimensional volatility basis set (1D-VBS) and two-dimensional volatility basis set (2D-VBS) in simulating the aging of SOA derived from toluene and α-pinene against smog-chamber experiments. If we simulate the first-generation products with empirical chamber fits and the subsequent aging chemistry with a 1D-VBS or a 2D-VBS, the models mostly overestimate the SOA concentrations in the toluene oxidation experiments. This is because the empirical chamber fits include both first-generation oxidation and aging; simulating aging in addition to this results in double counting of the initial aging effects. If the first-generation oxidation is treated explicitly, the base-case 2D-VBS underestimates the SOA concentrations and O:C increase of the toluene oxidation experiments; it generally underestimates the SOA concentrations and overestimates the O:C increase of the α-pinene experiments. With the first-generation oxidation treated explicitly, we could modify the 2D-VBS configuration individually for toluene and α-pinene to achieve good model-measurement agreement. However, we are unable to simulate the oxidation of both toluene and α-pinene with the same 2D-VBS configuration. We suggest that future models should implement parallel layers for anthropogenic (aromatic) and biogenic precursors, and that more modeling studies and laboratory research be done to optimize the "best-guess" parameters for each layer.

  13. Electronic structure of crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2}: LCAO calculations with the basis set optimization

    Energy Technology Data Exchange (ETDEWEB)

    Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V [Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu

    2008-06-01

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2} are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U{sub 2}N{sub 3} crystals; UN{sub 2} crystal has the semiconducting nature.

  14. Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

    International Nuclear Information System (INIS)

    Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V

    2008-01-01

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U 2 N 3 and UN 2 are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U 2 N 3 crystals; UN 2 crystal has the semiconducting nature

  15. The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods.

    Science.gov (United States)

    Lynch, Benjamin J; Zhao, Yan; Truhlar, Donald G

    2005-03-03

    Three new multicoefficient correlation methods (MCCMs) called BMC-QCISD, BMC-CCSD, and BMC-CCSD-C are optimized against 274 data that include atomization energies, electron affinities, ionization potentials, and reaction barrier heights. A new basis set called 6-31B(d) is developed and used as part of the new methods. BMC-QCISD has mean unsigned errors in calculating atomization energies per bond and barrier heights of 0.49 and 0.80 kcal/mol, respectively. BMC-CCSD has mean unsigned errors of 0.42 and 0.71 kcal/mol for the same two quantities. BMC-CCSD-C is an equally effective variant of BMC-CCSD that employs Cartesian rather than spherical harmonic basis sets. The mean unsigned error of BMC-CCSD or BMC-CCSD-C for atomization energies, barrier heights, ionization potentials, and electron affinities is 22% lower than G3SX(MP2) at an order of magnitude less cost for gradients for molecules with 9-13 atoms, and it scales better (N6 vs N,7 where N is the number of atoms) when the size of the molecule is increased.

  16. Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Gaigong [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Department of Mathematics, University of California, Berkeley, Berkeley, CA 94720 (United States); Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Hu, Wei, E-mail: whu@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Pask, John E., E-mail: pask1@llnl.gov [Physics Division, Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States)

    2017-04-15

    Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

  17. Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

    DEFF Research Database (Denmark)

    Kupka, Teobald; Stachów, Michal; Kaminsky, Jakub

    2013-01-01

    , estimated from calculations with the family of polarizationconsistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and obtained with significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected......A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T) ), with affordable pcS-2 basis set and corresponding complete basis set results...... set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS-2, MP2/pcS-2 and DFT/CBS calculations with pcS-n basis sets. The proposed method...

  18. Effect of assistive technology in a public school setting.

    Science.gov (United States)

    Watson, Anne H; Ito, Max; Smith, Roger O; Andersen, Lori T

    2010-01-01

    The Individuals With Disabilities Education Improvement Act of 2004 (IDEA) requires assistive technology (AT) be considered at the yearly individualized education program (IEP) meeting of every student in special education. IDEA also directs that AT be implemented on the basis of peer-reviewed literature despite a paucity of research on AT's effectiveness in the public schools. This repeated-measures quasi-experimental study explored AT's effect in a public school special education setting. Participants (N=13) were a heterogeneous group of students in 1 school system who had newly provided AT to address academic and communication goals in one school year. Results suggest that relative to other interventions, AT provided by a multidisciplinary team may have a significant effect on IEP goal improvement (t[12] = 5.54, p= .00) for students in special education (F[2] = 9.35, p= .00), which may support AT's use in special education by occupational therapists as directed by IDEA.

  19. Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

    Science.gov (United States)

    Wang, Feng; Pang, Wenning; Duffy, Patrick

    2012-12-01

    Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the

  20. Reduced nicotine product standards for combustible tobacco: building an empirical basis for effective regulation.

    Science.gov (United States)

    Donny, Eric C; Hatsukami, Dorothy K; Benowitz, Neal L; Sved, Alan F; Tidey, Jennifer W; Cassidy, Rachel N

    2014-11-01

    Both the Tobacco Control Act in the U.S. and Article 9 of the Framework Convention on Tobacco Control enable governments to directly address the addictiveness of combustible tobacco by reducing nicotine through product standards. Although nicotine may have some harmful effects, the detrimental health effects of smoked tobacco are primarily due to non-nicotine constituents. Hence, the health effects of nicotine reduction would likely be determined by changes in behavior that result in changes in smoke exposure. Herein, we review the current evidence on nicotine reduction and discuss some of the challenges in establishing the empirical basis for regulatory decisions. To date, research suggests that very low nicotine content cigarettes produce a desirable set of outcomes, including reduced exposure to nicotine, reduced smoking, and reduced dependence, without significant safety concerns. However, much is still unknown, including the effects of gradual versus abrupt changes in nicotine content, effects in vulnerable populations, and impact on youth. A coordinated effort must be made to provide the best possible scientific basis for regulatory decisions. The outcome of this effort may provide the foundation for a novel approach to tobacco control that dramatically reduces the devastating health consequences of smoked tobacco. Copyright © 2014 Elsevier Inc. All rights reserved.

  1. Set-fit effects in choice.

    Science.gov (United States)

    Evers, Ellen R K; Inbar, Yoel; Zeelenberg, Marcel

    2014-04-01

    In 4 experiments, we investigate how the "fit" of an item with a set of similar items affects choice. We find that people have a notion of a set that "fits" together--one where all items are the same, or all items differ, on salient attributes. One consequence of this notion is that in addition to preferences over the set's individual items, choice reflects set-fit. This leads to predictable shifts in preferences, sometimes even resulting in people choosing normatively inferior options over superior ones.

  2. Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

    International Nuclear Information System (INIS)

    Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III

    1984-01-01

    The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended

  3. The Perceptual Basis of the Modality Effect in Multimedia Learning

    Science.gov (United States)

    Rummer, Ralf; Schweppe, Judith; Furstenberg, Anne; Scheiter, Katharina; Zindler, Antje

    2011-01-01

    Various studies have demonstrated an advantage of auditory over visual text modality when learning with texts and pictures. To explain this modality effect, two complementary assumptions are proposed by cognitive theories of multimedia learning: first, the visuospatial load hypothesis, which explains the modality effect in terms of visuospatial…

  4. Development of neural basis for chinese orthographic neighborhood size effect.

    Science.gov (United States)

    Zhao, Jing; Li, Qing-Lin; Ding, Guo-Sheng; Bi, Hong-Yan

    2016-02-01

    The brain activity of orthographic neighborhood size (N size) effect in Chinese character naming has been studied in adults, meanwhile behavioral studies have revealed a developmental trend of Chinese N-size effect in developing readers. However, it is unclear whether and how the neural mechanism of N-size effect changes in Chinese children along with development. Here we address this issue using functional magnetic resonance imaging. Forty-four students from the 3(rd) , 5(th) , and 7(th) grades were scanned during silent naming of Chinese characters. After scanning, all participants took part in an overt naming test outside the scanner, and results of the naming task showed that the 3(rd) graders named characters from large neighborhoods faster than those from small neighborhoods, revealing a facilitatory N-size effect; the 5(th) graders showed null N-size effect while the 7(th) graders showed an inhibitory N-size effect. Neuroimaging results revealed that only the 3(rd) graders exhibited a significant N-size effect in the left middle occipital activity, with greater activation for large N-size characters. Results of 5(th) and 7(th) graders showed significant N-size effects in the left middle frontal gyrus, in which 5(th) graders induced greater activation in large N-size condition than in small N-size condition, while 7(th) graders exhibited an opposite effect which was similar to the adult pattern reported in a previous study. The current findings suggested the transition from broadly tuned to finely tuned orthographic representation with reading development, and the inhibition from neighbors' phonology for higher graders. Hum Brain Mapp 37:632-647, 2016. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

  5. Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants

    Energy Technology Data Exchange (ETDEWEB)

    Friese, Daniel H., E-mail: daniel.h.friese@uit.no [Centre for Theoretical and Computational Chemistry CTCC, Department of Chemistry, University of Tromsø, N-9037 Tromsø (Norway); Törk, Lisa; Hättig, Christof, E-mail: christof.haettig@rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44801 Bochum (Germany)

    2014-11-21

    We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster singles and doubles model (CC2) and Møller-Plesset perturbation theory (MP2) with and without a spin-component scaling (SCS or spin-opposite scaling (SOS)). Frequency scaling factors and the remaining deviations from the reference data are evaluated for several non-augmented basis sets of the cc-pVXZ family of generally contracted correlation-consistent basis sets as well as for the segmented contracted TZVPP basis. We find that the SCS and SOS variants of CC2 and MP2 lead to a slightly better accuracy for the scaled vibrational frequencies. The determined frequency scaling factors can also be used for vibrational frequencies calculated for excited states through response theory with CC2 and the algebraic diagrammatic construction through second order and their spin-component scaled variants.

  6. Will the changes proposed to the conceptual framework’s definitions and recognition criteria provide a better basis for the IASB standard setting?

    NARCIS (Netherlands)

    Brouwer, A.; Hoogendoorn, M.; Naarding, E.

    2015-01-01

    In this paper we evaluate the International Accounting Standards Board’s (IASB) efforts, in a discussion paper (DP) of 2013, to develop a new conceptual framework (CF) in the light of its stated ambition to establish a robust and consistent basis for future standard setting, thereby guiding standard

  7. On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants

    DEFF Research Database (Denmark)

    Faber, Rasmus; Sauer, Stephan P. A.

    2018-01-01

    The basis set convergence of nuclear spin-spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles (CCSD) level has been investigated for ten difficult molecules. Eight of the molecules contain fluorine atoms and nine contain double or triple bonds. Results obtained...

  8. Simulating Metabolite Basis Sets for in vivo MRS Quantification; Incorporating details of the PRESS Pulse Sequence by means of the GAMMA C++ library

    NARCIS (Netherlands)

    Van der Veen, J.W.; Van Ormondt, D.; De Beer, R.

    2012-01-01

    In this work we report on generating/using simulated metabolite basis sets for the quantification of in vivo MRS signals, assuming that they have been acquired by using the PRESS pulse sequence. To that end we have employed the classes and functions of the GAMMA C++ library. By using several

  9. Biophysical basis of low-power-laser effects

    Science.gov (United States)

    Karu, Tiina I.

    1996-06-01

    Biological responses of cells to visible and near IR (laser) radiation occur due to physical and/or chemical changes in photoacceptor molecules, components of respiratory chains (cyt a/a3 in mitochondria). As a result of the photoexcitation of electronic states, the following physical and/or chemical changes can occur: alteration of redox properties and acceleration of electron transfer, changes in biochemical activity due to local transient heating of chromophores, one-electron auto-oxidation and O2- production, and photodynamic action and 1O2 production. Different reaction channels can be activated to achieve the photobiological macroeffect. The primary physical and/or chemical changes induced by light in photoacceptor molecules are followed by a cascade of biochemical reactions in the cell that do not need further light activation and occur in the dark (photosignal transduction and amplification chains). These actions are connected with changes in cellular homeostasis parameters. The crucial step here is thought to be an alteration of the cellular redox state: a shift towards oxidation is associated with stimulation of cellular vitality, and a shift towards reduction is linked to inhibition. Cells with a lower than normal pH, where the redox state is shifted in the reduced direction, are considered to be more sensitive to the stimulative action of light than those with the respective parameters being optimal or near optimal. This circumstance explains the possible variations in observed magnitudes of low-power laser effects. Light action on the redox state of a cell via the respiratory chain also explains the diversity of low-power laser effects. Beside explaining many controversies in the field of low-power laser effects (i.e., the diversity of effects, the variable magnitude or absence of effects in certain studies), the proposed redox-regulation mechanism may be a fundamental explanation for some clinical effects of irradiation, for example the positive

  10. Anatomical Basis for Safe and Effective Volumization of the Temple.

    Science.gov (United States)

    Breithaupt, Andrew D; Jones, Derek H; Braz, Andre; Narins, Rhoda; Weinkle, Susan

    2015-12-01

    One of the earliest but often unaddressed signs of facial aging is volume loss in the temple. Treatment of the area can produce satisfying results for both patient and practitioner. Safe injection requires explicit knowledge of the anatomy to avoid complications related to the multitude of vessels that course throughout the region at various depths. The authors aim to detail the anatomy of the area and provide a safe and easy-to-follow method for injection. The authors review the relevant anatomy of the temporal region and its application to cosmetic filler injections. The authors describe an easy-to-follow approach for a safe and effective injection window based on numerous anatomical studies. Injection in this area is not without risk, including potential blindness. The authors review the potential complications and their treatments. Hollowing of the temple is an early sign of aging that, when corrected, can lead to significant patient and practitioner satisfaction. Proper anatomically knowledge is required to avoid potentially severe complications. In this study, the authors present a reliable technique to safely and effectively augment this often undertreated area of the aging face.

  11. HEALTHY LIFESTYLE AS A BASIS FOR EFFECTIVE MANAGEMENT THE ENTERPRISE

    Directory of Open Access Journals (Sweden)

    Anastasia Sozinova

    2015-09-01

    Full Text Available The article analyzes the possibility of connecting a healthy lifestyle with workday. It shows that the presence of health management in the company has a positive effect on efficiency of employees of the company and is an important part of corporate culture.Due to the fact that human capital is the most complex in the reproduction, as well as taking into account the undeniable fact enhance the competitiveness of the enterprise as a whole when the impact on staff of the company, we believe the theme selected articles particularly relevant . In the difficult period of economic crisis, the proposed impact on development and human resource management can be taken that management of any company in order to increase the competitiveness of the entire business structure.

  12. EFFECTIVE STIMULATION WORKERS – BASIS OF ECONOMIC GROWTH COMPANIES

    Directory of Open Access Journals (Sweden)

    V. G. Drobyshev

    2014-01-01

    Full Text Available Summary. At the present stage of development of domestic agricultural production is a key strategic direction of the innovative development of the industry. Tasked by the government to effectively modernize the economy reflect the latest scientific and technological progress, innovation, positive perception of new ideas and breakthrough technologies. In this regard, the decisive role played by the information network , computer systems, high production technology and intellectual resources of society, innovative organization of various spheres of human activity , as well as a new level of relations to knowledge. The main driving force of innovation development of agro-industrial production in Russia at the present stage is the human potential to carry out the restructuring of the agricultural sector with the latest achievements of scientific and technical progress. Famous slogan - "cadres decide everything" under the innovation paradigm of reforming the economy is of particular relevance. One of the important reasons for the low level of innovative development of agricultural production is the lack of motivation of creative work in the agricultural workers business organizations. For the development of advanced technologies for improving the quality and reducing the material cost per unit of cash - produ Dima products they do not receive adequate material compensation. This is largely inhibits the activity of employees in the development of advanced low-cost and resource-saving technologies in agricultural production. We propose an original model for innovative employee incentiveing activity and a real contribution to improving the efficiency of the enterprise. To take into account the personal contribution of the employee in additional economic benefit through innovative component and determining bonuses, proposed to use the "coefficient of innovation activity employee" (CIAE. The value of this coefficient is defined as the ratio of profits

  13. Attentional sets influence perceptual load effects, but not dilution effects.

    Science.gov (United States)

    Benoni, Hanna; Zivony, Alon; Tsal, Yehoshua

    2014-01-01

    Perceptual load theory [Lavie, N. (1995). Perceptual load as a necessary condition for selective attention. Journal of Experimental Psychology: Human Perception and Performance, 21, 451-468.; Lavie, N., & Tsal, Y. (1994) Perceptual load as a major determinant of the locus of selection in visual attention. Perception & Psychophysics, 56, 183-197.] proposes that interference from distractors can only be avoided in situations of high perceptual load. This theory has been supported by blocked design manipulations separating low load (when the target appears alone) and high load (when the target is embedded among neutral letters). Tsal and Benoni [(2010a). Diluting the burden of load: Perceptual load effects are simply dilution effects. Journal of Experimental Psychology: Human Perception and Performance, 36, 1645-1656.; Benoni, H., & Tsal, Y. (2010). Where have we gone wrong? Perceptual load does not affect selective attention. Vision Research, 50, 1292-1298.] have recently shown that these manipulations confound perceptual load with "dilution" (the mere presence of additional heterogeneous items in high-load situations). Theeuwes, Kramer, and Belopolsky [(2004). Attentional set interacts with perceptual load in visual search. Psychonomic Bulletin & Review, 11, 697-702.] independently questioned load theory by suggesting that attentional sets might also affect distractor interference. When high load and low load were intermixed, and participants could not prepare for the presentation that followed, both the low-load and high-load trials showed distractor interference. This result may also challenge the dilution account, which proposes a stimulus-driven mechanism. In the current study, we presented subjects with both fixed and mixed blocks, including a mix of dilution trials with low-load trials and with high-load trials. We thus separated the effect of dilution from load and tested the influence of attentional sets on each component. The results revealed that whereas

  14. Methodological basis for the optimization of a marine sea-urchin embryo test (SET) for the ecological assessment of coastal water quality.

    Science.gov (United States)

    Saco-Alvarez, Liliana; Durán, Iria; Ignacio Lorenzo, J; Beiras, Ricardo

    2010-05-01

    The sea-urchin embryo test (SET) has been frequently used as a rapid, sensitive, and cost-effective biological tool for marine monitoring worldwide, but the selection of a sensitive, objective, and automatically readable endpoint, a stricter quality control to guarantee optimum handling and biological material, and the identification of confounding factors that interfere with the response have hampered its widespread routine use. Size increase in a minimum of n=30 individuals per replicate, either normal larvae or earlier developmental stages, was preferred to observer-dependent, discontinuous responses as test endpoint. Control size increase after 48 h incubation at 20 degrees C must meet an acceptability criterion of 218 microm. In order to avoid false positives minimums of 32 per thousand salinity, 7 pH and 2mg/L oxygen, and a maximum of 40 microg/L NH(3) (NOEC) are required in the incubation media. For in situ testing size increase rates must be corrected on a degree-day basis using 12 degrees C as the developmental threshold. Copyright 2010 Elsevier Inc. All rights reserved.

  15. Roothaan’s approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)

    2015-07-21

    In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

  16. Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior.

    Science.gov (United States)

    Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge

    2015-07-21

    In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

  17. Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

    Science.gov (United States)

    Roy, Dipankar; Marianski, Mateusz; Maitra, Neepa T.; Dannenberg, J. J.

    2012-10-01

    We compare dispersion and induction interactions for noble gas dimers and for Ne, methane, and 2-butyne with HF and LiF using a variety of functionals (including some specifically parameterized to evaluate dispersion interactions) with ab initio methods including CCSD(T) and MP2. We see that inductive interactions tend to enhance dispersion and may be accompanied by charge-transfer. We show that the functionals do not generally follow the expected trends in interaction energies, basis set superposition errors (BSSE), and interaction distances as a function of basis set size. The functionals parameterized to treat dispersion interactions often overestimate these interactions, sometimes by quite a lot, when compared to higher level calculations. Which functionals work best depends upon the examples chosen. The B3LYP and X3LYP functionals, which do not describe pure dispersion interactions, appear to describe dispersion mixed with induction about as accurately as those parametrized to treat dispersion. We observed significant differences in high-level wavefunction calculations in a basis set larger than those used to generate the structures in many of the databases. We discuss the implications for highly parameterized functionals based on these databases, as well as the use of simple potential energy for fitting the parameters rather than experimentally determinable thermodynamic state functions that involve consideration of vibrational states.

  18. Study on effective prestressing effects on concrete containment under the design-basis pressure condition

    International Nuclear Information System (INIS)

    Sun Feng; Pan Rong; Wang Lu; Mao Huan; Yang Yu

    2013-01-01

    Prestressing technology is widely used in nuclear power plant containment building, and the durability of containment structure is affected directly by the distribution and loss of prestressing value under design-basis pressure. Containment structure and the distribution of prestressing system are introduced briefly. Furthermore, the calculating process of horizontal prestressing bunch loss near the equipment hatch hole is put forward in details, and the containment structure prestressing loss when 5-year pressure test is obtained. Based above analysis, the finite element model of the prestressed concrete containment structure is built by using ANSYS code, the prestressing effect on concrete containment is analysed. The results show that most of the design pressure is bore by the prestressing system under the design-basis pressure, so the containment structure is safe. These conclusions are consistent with prestressing containment system design concepts, which can provide reference to the engineering staff. (authors)

  19. Modified Motor Vehicles Travel Speed Models on the Basis of Curb Parking Setting under Mixed Traffic Flow

    Directory of Open Access Journals (Sweden)

    Zhenyu Mei

    2012-01-01

    Full Text Available The ongoing controversy about in what condition should we set the curb parking has few definitive answers because comprehensive research in this area has been lacking. Our goal is to present a set of heuristic urban street speed functions under mixed traffic flow by taking into account impacts of curb parking. Two impacts have been defined to classify and quantify the phenomena of motor vehicles' speed dynamics in terms of curb parking. The first impact is called Space impact, which is caused by the curb parking types. The other one is the Time impact, which results from the driver maneuvering in or out of parking space. In this paper, based on the empirical data collected from six typical urban streets in Nanjing, China, two models have been proposed to describe these phenomena for one-way traffic and two-way traffic, respectively. An intensive experiment has been conducted in order to calibrate and validate these proposed models, by taking into account the complexity of the model parameters. We also provide guidelines in terms of how to cluster and calculate those models' parameters. Results from these models demonstrated promising performance of modeling motor vehicles' speed for mixed traffic flow under the influence of curb parking.

  20. Laser-Doppler-Velocimetry on the basis of frequency selective absorption: set-up and test of a Doppler Gloval Velocimeter; Laser-Doppler-Velocimetry auf der Basis frequenzselektiver Absorption: Aufbau und Einsatz eines Doppler Global Velocimeters

    Energy Technology Data Exchange (ETDEWEB)

    Roehle, I.

    1999-11-01

    A Doppler Global Velocimeter was set up in the frame of a PhD thesis. This velocimeter is optimized to carry out high accuracy, three component, time averaged planar velocity measurements. The anemometer was successfully applied to wind tunnel and test rig flows, and the measurement accuracy was investigated. A volumetric data-set of the flow field inside an industrial combustion chamber was measured. This data field contained about 400.000 vectors. DGV measurements in the intake of a jet engine model were carried out applying a fibre bundle boroskope. The flow structure of the wake of a car model in a wind tunnel was investigated. The measurement accuracy of the DGV-System is {+-}0.5 m/s when operated under ideal conditions. This study can serve as a basis to evaluate the use of DGV for aerodynamic development experiments. (orig.) [German] Im Rahmen der Dissertation wurde ein auf hohe Messgenauigkeit optimiertes DGV-Geraet fuer zeitlich gemittelte Drei-Komponenten-Geschwindigkeitsmessungen entwickelt und gebaut, an Laborstroemungen, an Teststaenden und an Windkanaelen erfolgreich eingesetzt und das Potential der Messtechnik, insbesondere im Hinblick auf Messgenauigkeit, untersucht. Im Fall einer industriellen Brennkammer konnte ein Volumen-Datensatz des Stroemungsfeldes erstellt werden, dessen Umfang bei ca. 400.000 Vektoren lag. Es wurden DGV-Messungen mittels eines flexiblen Endoskops auf Basis eines Faserbuendels durchgefuehrt und damit die Stroemung in einem Flugzeugeinlauf vermessen. Es wurden DGV-Messungen im Nachlauf eines PKW-Modells in einem Windkanal durchgefuehrt. Die Messgenauigkeit des erstellten DGV-Systems betraegt unter Idealbedingungen {+-}0,5 m/s. Durch die Arbeit wurde eine Basis zur Beurteilung des Nutzens der DGV-Technik fuer aerodynamische Entwicklungsarbeiten geschaffen. (orig.)

  1. Which walking capacity tests to use in multiple sclerosis? A multicentre study providing the basis for a core set

    NARCIS (Netherlands)

    Gijbels, D.; Dalgas, U.; Romberg, A.; de Groot, V.; Bethoux, F.; Vaney, C.; Gebara, B.; Santoyo, C.; Maamagi, H.; Rasova, K.; de Maertens, N.B.; Knuts, K.; Feys, P.

    2012-01-01

    Background: Many different walking capacity test formats are being used. It is unclear whether walking speed, obtained from short tests, and walking distance, obtained from long tests, provide different clinical information. Objectives: To determine the differential effect of various short and long

  2. Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED.

    Directory of Open Access Journals (Sweden)

    Ling Li

    Full Text Available Polycomb repressive complex 2 (PRC2, a histone H3 lysine 27 methyltransferase, plays a key role in gene regulation and is a known epigenetics drug target for cancer therapy. The WD40 domain-containing protein EED is the regulatory subunit of PRC2. It binds to the tri-methylated lysine 27 of the histone H3 (H3K27me3, and through which stimulates the activity of PRC2 allosterically. Recently, we disclosed a novel PRC2 inhibitor EED226 which binds to the K27me3-pocket on EED and showed strong antitumor activity in xenograft mice model. Here, we further report the identification and validation of four other EED binders along with EED162, the parental compound of EED226. The crystal structures for all these five compounds in complex with EED revealed a common deep pocket induced by the binding of this diverse set of compounds. This pocket was created after significant conformational rearrangement of the aromatic cage residues (Y365, Y148 and F97 in the H3K27me3 binding pocket of EED, the width of which was delineated by the side chains of these rearranged residues. In addition, all five compounds interact with the Arg367 at the bottom of the pocket. Each compound also displays unique features in its interaction with EED, suggesting the dynamics of the H3K27me3 pocket in accommodating the binding of different compounds. Our results provide structural insights for rational design of novel EED binder for the inhibition of PRC2 complex activity.

  3. Molecular Basis of Cardioprotective Effect of Antioxidant Vitamins in Myocardial Infarction

    Science.gov (United States)

    Rodrigo, Ramón; Feliú, Felipe; Hasson, Daniel

    2013-01-01

    Acute myocardial infarction (AMI) is the leading cause of mortality worldwide. Major advances in the treatment of acute coronary syndromes and myocardial infarction, using cardiologic interventions, such as thrombolysis or percutaneous coronary angioplasty (PCA) have improved the clinical outcome of patients. Nevertheless, as a consequence of these procedures, the ischemic zone is reperfused, giving rise to a lethal reperfusion event accompanied by increased production of reactive oxygen species (oxidative stress). These reactive species attack biomolecules such as lipids, DNA, and proteins enhancing the previously established tissue damage, as well as triggering cell death pathways. Studies on animal models of AMI suggest that lethal reperfusion accounts for up to 50% of the final size of a myocardial infarct, a part of the damage likely to be prevented. Although a number of strategies have been aimed at to ameliorate lethal reperfusion injury, up to date the beneficial effects in clinical settings have been disappointing. The use of antioxidant vitamins could be a suitable strategy with this purpose. In this review, we propose a systematic approach to the molecular basis of the cardioprotective effect of antioxidant vitamins in myocardial ischemia-reperfusion injury that could offer a novel therapeutic opportunity against this oxidative tissue damage. PMID:23936799

  4. Molecular Basis of Cardioprotective Effect of Antioxidant Vitamins in Myocardial Infarction

    Directory of Open Access Journals (Sweden)

    Ramón Rodrigo

    2013-01-01

    Full Text Available Acute myocardial infarction (AMI is the leading cause of mortality worldwide. Major advances in the treatment of acute coronary syndromes and myocardial infarction, using cardiologic interventions, such as thrombolysis or percutaneous coronary angioplasty (PCA have improved the clinical outcome of patients. Nevertheless, as a consequence of these procedures, the ischemic zone is reperfused, giving rise to a lethal reperfusion event accompanied by increased production of reactive oxygen species (oxidative stress. These reactive species attack biomolecules such as lipids, DNA, and proteins enhancing the previously established tissue damage, as well as triggering cell death pathways. Studies on animal models of AMI suggest that lethal reperfusion accounts for up to 50% of the final size of a myocardial infarct, a part of the damage likely to be prevented. Although a number of strategies have been aimed at to ameliorate lethal reperfusion injury, up to date the beneficial effects in clinical settings have been disappointing. The use of antioxidant vitamins could be a suitable strategy with this purpose. In this review, we propose a systematic approach to the molecular basis of the cardioprotective effect of antioxidant vitamins in myocardial ischemia-reperfusion injury that could offer a novel therapeutic opportunity against this oxidative tissue damage.

  5. Evolution in time of an N-atom system. I. A physical basis set for the projection of the master equation

    International Nuclear Information System (INIS)

    Freedhoff, Helen

    2004-01-01

    We study an aggregate of N identical two-level atoms (TLA's) coupled by the retarded interatomic interaction, using the Lehmberg-Agarwal master equation. First, we calculate the entangled eigenstates of the system; then, we use these eigenstates as a basis set for the projection of the master equation. We demonstrate that in this basis the equations of motion for the level populations, as well as the expressions for the emission and absorption spectra, assume a simple mathematical structure and allow for a transparent physical interpretation. To illustrate the use of the general theory in emission processes, we study an isosceles triangle of atoms, and present in the long wavelength limit the (cascade) emission spectrum for a hexagon of atoms fully excited at t=0. To illustrate its use for absorption processes, we tabulate (in the same limit) the biexciton absorption frequencies, linewidths, and relative intensities for polygons consisting of N=2,...,9 TLA's

  6. Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

    Science.gov (United States)

    Hutter, Jürg

    2003-03-01

    An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

  7. Goal setting: an integral component of effective diabetes care.

    Science.gov (United States)

    Miller, Carla K; Bauman, Jennifer

    2014-08-01

    Goal setting is a widely used behavior change tool in diabetes education and training. Prior research found specific relatively difficult but attainable goals set within a specific timeframe improved performance in sports and at the workplace. However, the impact of goal setting in diabetes self-care has not received extensive attention. This review examined the mechanisms underlying behavioral change according to goal setting theory and evaluated the impact of goal setting in diabetes intervention studies. Eight studies were identified, which incorporated goal setting as the primary strategy to promote behavioral change in individual, group-based, and primary care settings among patients with type 2 diabetes. Improvements in diabetes-related self-efficacy, dietary intake, physical activity, and A1c were observed in some but not all studies. More systematic research is needed to determine the conditions and behaviors for which goal setting is most effective. Initial recommendations for using goal setting in diabetes patient encounters are offered.

  8. Formation of organic aerosol in the Paris region during the MEGAPOLI summer campaign: evaluation of the volatility-basis-set approach within the CHIMERE model

    Directory of Open Access Journals (Sweden)

    Q. J. Zhang

    2013-06-01

    Full Text Available Simulations with the chemistry transport model CHIMERE are compared to measurements performed during the MEGAPOLI (Megacities: Emissions, urban, regional and Global Atmospheric POLlution and climate effects, and Integrated tools for assessment and mitigation summer campaign in the Greater Paris region in July 2009. The volatility-basis-set approach (VBS is implemented into this model, taking into account the volatility of primary organic aerosol (POA and the chemical aging of semi-volatile organic species. Organic aerosol is the main focus and is simulated with three different configurations with a modified treatment of POA volatility and modified secondary organic aerosol (SOA formation schemes. In addition, two types of emission inventories are used as model input in order to test the uncertainty related to the emissions. Predictions of basic meteorological parameters and primary and secondary pollutant concentrations are evaluated, and four pollution regimes are defined according to the air mass origin. Primary pollutants are generally overestimated, while ozone is consistent with observations. Sulfate is generally overestimated, while ammonium and nitrate levels are well simulated with the refined emission data set. As expected, the simulation with non-volatile POA and a single-step SOA formation mechanism largely overestimates POA and underestimates SOA. Simulation of organic aerosol with the VBS approach taking into account the aging of semi-volatile organic compounds (SVOC shows the best correlation with measurements. High-concentration events observed mostly after long-range transport are well reproduced by the model. Depending on the emission inventory used, simulated POA levels are either reasonable or underestimated, while SOA levels tend to be overestimated. Several uncertainties related to the VBS scheme (POA volatility, SOA yields, the aging parameterization, to emission input data, and to simulated OH levels can be responsible for

  9. The Effects of Goal Setting on Rugby Performance

    Science.gov (United States)

    Mellalieu, Stephen D.; Hanton, Sheldon; O'Brien, Michael

    2006-01-01

    Goal-setting effects on selected performance behaviors of 5 collegiate rugby players were assessed over an entire competitive season using self-generated targets and goal-attainment scaling. Results suggest that goal setting was effective for enhancing task-specific on-field behavior in rugby union. (Contains 1 figure.)

  10. Exploring the representational basis of response-effect compatibility: Evidence from bilingual verbal response-effect mappings.

    Science.gov (United States)

    Földes, Noémi; Philipp, Andrea M; Badets, Arnaud; Koch, Iring

    2018-05-01

    The ideomotor principle states that actions are represented by their anticipated sensory effects. This notion is often tested using the response-effect compatibility (REC) paradigm, where participants' responses are followed either by a compatible or incompatible response effect (e.g., an effect on the right side after a right-hand response is considered R-E compatible due to the spatial overlap, whereas an effect on the left side after the right-hand response is considered incompatible). Shorter reaction times are typically observed in the compatible condition compared to the incompatible condition (i.e., REC effect), suggesting that effect anticipation plays a role in action control. Previous evidence from verbal REC suggested that effect anticipation can be due to conceptual R-E overlap, but there was also phonological overlap (i.e., anticipated reading of a word preceded by the vocal response of saying that very word). To examine the representational basis of REC, in three experiments, we introduced a bilingual R-E mapping to exclude phonological R-E overlap (i.e., in the R-E compatible condition, the translation equivalent of the response word is presented as an effect word in a different language). Our findings show that the REC effect is obtained when presenting the effect word in the same language as the response (i.e., monolingual condition), but the compatibility effect was not found when the semantically same word is presented in a different language, suggesting no conceptually generalized REC in a bilingual setting. (232 words). Copyright © 2018 Elsevier B.V. All rights reserved.

  11. Handbook of Gaussian basis sets

    International Nuclear Information System (INIS)

    Poirier, R.; Kari, R.; Csizmadia, I.G.

    1985-01-01

    A collection of a large body of information is presented useful for chemists involved in molecular Gaussian computations. Every effort has been made by the authors to collect all available data for cartesian Gaussian as found in the literature up to July of 1984. The data in this text includes a large collection of polarization function exponents but in this case the collection is not complete. Exponents for Slater type orbitals (STO) were included for completeness. This text offers a collection of Gaussian exponents primarily without criticism. (Auth.)

  12. Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

    Science.gov (United States)

    Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

    2014-01-01

    Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

  13. [Radioiodine 131I therapy of hyperthyroidism on an outpatient basis - safe, effective and economic option].

    Science.gov (United States)

    Jiskra, J; Kubinyi, J; Telička, Z

    2012-02-01

    Radioiodine 131I therapy of hyperthyroidism on an outpatient basis is widely accepted over the world. In Czech Republic, however, radioiodine therapy is still not enough used, and has been realized on an inpatient basis to date. Our work is the first analysis of the experiences with radioiodine therapy of hyperthyroidism on an outpatient basis in Czech Republic. Capsule with 550 MBq of 131I was administered orally in 39 hyperthyroid patients (32 women and 8 men, 21 with autoimmune Graves hyperthyroidism and 18 with toxic thyroid nodules, mean age 66.8 years). In 32 of them we evaluated effectiveness and complications of therapy after 12-42 months. We also compared financial costs of the radioiodine treatment on an outpatient basis with the treatment in hospitalization and with surgery. After the treatment, 9/32 (28 %) patients were euthyroid without thyrostatic/thyroxine treatment, 18/32 (60 %) patients were hypothyroid with thyroxine therapy, 2/32 (6 %) patients significantly decreased doses of thyrostatic drugs. In 2/32 (6 %) patients the treatment was ineffective. The effect of the treatment did not depend on the etiology and severity of hyperthyroidism, but decreased with thyroid volume. Patients with ineffective or only partially effective treatment had median of thyroid volume more than 40 ml. In 1 patient thyroid associated ophthalmopathy was moderately worsened. Other complications were not observed. If we compared financial costs in model with 1 patient, we found that the costs of radioiodine therapy on an outpatient basis (118.7 €) comprise only 16 % of the costs of radioiodine therapy in hospitalization (728 €) and only 25 % of the costs of surgery (475.6 €). Radioiodine 131I is effective and safe in the treatment of hyperthyroidism and the therapy on an outpatient basis is much cheaper choice. The therapy with 131I on an outpatient basis is not suitable in patients with thyroid volume more than 40 ml.

  14. Sea ice in the Baltic Sea - revisiting BASIS ice, a~historical data set covering the period 1960/1961-1978/1979

    Science.gov (United States)

    Löptien, U.; Dietze, H.

    2014-06-01

    The Baltic Sea is a seasonally ice-covered, marginal sea, situated in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised 1981 in a joint project of the Finnish Institute of Marine Research (today Finish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website www.baltic-ocean.org hosts the post-prossed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science PANGEA (doi:10.1594/PANGEA.832353).

  15. Sea ice in the Baltic Sea - revisiting BASIS ice, a historical data set covering the period 1960/1961-1978/1979

    Science.gov (United States)

    Löptien, U.; Dietze, H.

    2014-12-01

    The Baltic Sea is a seasonally ice-covered, marginal sea in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961 to 1978/1979. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised in 1981 in a joint project of the Finnish Institute of Marine Research (today the Finnish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website http://www.baltic-ocean.org hosts the post-processed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science, PANGAEA (doi:10.1594/PANGAEA.832353).

  16. Effectiveness of transposed inverse sets in faber regions

    Directory of Open Access Journals (Sweden)

    J. A. Adepoju

    1983-01-01

    of a given basic set of polynominals, are investigated in the present paper. A certain inevitable normalizing substitution, is first formulated, to be undergone by the given set to ensure the existence of the transposed inverse in the Faber region. The first main result of the present work (Theorem 2.1, on the one hand, provides a lower bound of the class of functions for which the normalized transposed inverse set is effective in the Faber region. On the other hand, the second main result (Theorem 5.2 asserts the fact that the normalized transposed inverse set of a simple set of polynomials, which is effective in a Faber region, should not necessarily be effective there.

  17. Efficient ICT, effective idea. Theoretical basis for an energy saving campaign; Zuinig ICT, Rendabel idee. Theoretische basis voor een energiebesparingscampagne

    Energy Technology Data Exchange (ETDEWEB)

    Schepers, B.L.; Groot, M.I.

    2006-06-15

    The total primary energy consumption of office equipment in the Netherlands is estimated at 8.5 PJ, equal to the energy consumption of circa 95.000 households. A number of simple measures can be taken to reduce the consumption of energy of e.g. computers, copiers, screens, etc. [Dutch] Stimular, CE en COS Nederland voeren het SMOM project 'Zuinig ICT, Rendabel idee' uit met als doel het stimuleren van actoren die professioneel betrokken zijn bij de aanschaf en het beheer van ICT apparatuur om maatregelen te treffen die het energiegebruik van deze apparatuur verlagen. CE heeft in het kader van dit rapport een inhoudelijke grondslag geschreven op basis waarvan een voorlichtingscampagne opgezet kan worden. ICT apparatuur is verantwoordelijk voor circa 10% van het primair energiegebruik in een gemiddeld kantoor. Het totaal primair energiegebruik van kantoorapparatuur in het bedrijfsleven wordt geschat op 8,5 PJ. Dit staat gelijk aan het energiegebruik van circa 95.000 huishoudens. Een aantal eenvoudige maatregelen kan tot interessante energiebesparingen leiden. Voorbeelden hiervan zijn het inschakelen van power management bij de PC en het beeldscherm, kopieermachines uitschakelen na werktijd en letten op energie-efficientie bij de aankoop van ICT apparatuur.

  18. Greenhouse Effect Detection Experiment (GEDEX). Selected data sets

    Science.gov (United States)

    Olsen, Lola M.; Warnock, Archibald, III

    1992-01-01

    This CD-ROM contains selected data sets compiled by the participants of the Greenhouse Effect Detection Experiment (GEDEX) workshop on atmospheric temperature. The data sets include surface, upper air, and/or satellite-derived measurements of temperature, solar irradiance, clouds, greenhouse gases, fluxes, albedo, aerosols, ozone, and water vapor, along with Southern Oscillation Indices and Quasi-Biennial Oscillation statistics.

  19. Genetic basis and detection of unintended effects in genetically modified crop plants

    NARCIS (Netherlands)

    Ladics, G.S.; Bartholomaeus, A.; Bregitzer, P.; Doerrer, N.G.; Gray, A.; Holzhauzer, T.; Jordan, M.; Keese, P.; Kok, E.J.; Macdonald, P.; Parrott, W.; Privalle, L.; Raybould, A.; Rhee, S.Y.; Rice, E.; Romeis, J.; Vaughn, J.; Wal, J.M.; Glenn, K.

    2015-01-01

    In January 2014, an international meeting sponsored by the International Life Sciences Institute/Health and Environmental Sciences Institute and the Canadian Food Inspection Agency titled “Genetic Basis of Unintended Effects in Modified Plants” was held in Ottawa, Canada, bringing together over 75

  20. Molecular basis of the mutagenic and lethal effects of ultraviolet irradiation

    International Nuclear Information System (INIS)

    Grossman, L.

    1982-01-01

    Using bacteria as a model, the molecular basis of the mutagenic and lethal effects of uv radiation is being studied. Attention is focused on the mechanism of action of uv-1 specific endonucleases in the repair of damaged DNA. The isolation and identification of similar enzymes in human cells are being conducted concurrently

  1. Limited Effects of Set Shifting Training in Healthy Older Adults

    Directory of Open Access Journals (Sweden)

    Petra Grönholm-Nyman

    2017-03-01

    Full Text Available Our ability to flexibly shift between tasks or task sets declines in older age. As this decline may have adverse effects on everyday life of elderly people, it is of interest to study whether set shifting ability can be trained, and if training effects generalize to other cognitive tasks. Here, we report a randomized controlled trial where healthy older adults trained set shifting with three different set shifting tasks. The training group (n = 17 performed adaptive set shifting training for 5 weeks with three training sessions a week (45 min/session, while the active control group (n = 16 played three different computer games for the same period. Both groups underwent extensive pre- and post-testing and a 1-year follow-up. Compared to the controls, the training group showed significant improvements on the trained tasks. Evidence for near transfer in the training group was very limited, as it was seen only on overall accuracy on an untrained computerized set shifting task. No far transfer to other cognitive functions was observed. One year later, the training group was still better on the trained tasks but the single near transfer effect had vanished. The results suggest that computerized set shifting training in the elderly shows long-lasting effects on the trained tasks but very little benefit in terms of generalization.

  2. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

    Science.gov (United States)

    Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

    2007-11-01

    The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Møller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

  3. Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

    International Nuclear Information System (INIS)

    Wang, C.S.; Freeman, A.J.

    1979-01-01

    We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations

  4. Priority Setting, Cost-Effectiveness, and the Affordable Care Act.

    Science.gov (United States)

    Persad, Govind

    2015-01-01

    The Affordable Care Act (ACA) may be the most important health law statute in American history, yet much of the most prominent legal scholarship examining it has focused on the merits of the court challenges it has faced rather than delving into the details of its priority-setting provisions. In addition to providing an overview of the ACA's provisions concerning priority setting and their developing interpretations, this Article attempts to defend three substantive propositions. First, I argue that the ACA is neither uniformly hostile nor uniformly friendly to efforts to set priorities in ways that promote cost and quality. Second, I argue that the ACA does not take a single, unified approach to priority setting; rather, its guidance varies depending on the aspect of the healthcare system at issue (Patient Centered Outcomes Research Institute, Medicare, essential health benefits) and the factors being excluded from priority setting (age, disability, life expectancy). Third, I argue that cost-effectiveness can be achieved within the ACA's constraints, but that doing so will require adopting new approaches to cost-effectiveness and priority setting. By limiting the use of standard cost-effectiveness analysis, the ACA makes the need for workable rivals to cost-effectiveness analysis a pressing practical concern rather than a mere theoretical worry.

  5. Effect of cluster sets on plyometric jump power.

    Science.gov (United States)

    Moreno, Steven D; Brown, Lee E; Coburn, Jared W; Judelson, Daniel A

    2014-09-01

    Cluster sets may lead to enhanced power (PW) production by allowing for partial recovery. The purpose of this study was to determine the effects of cluster sets vs. traditional sets on plyometric jump PW, ground reaction force, take-off velocity (TOV), and jump height (JH). Twenty-six recreationally trained college men completed 3 testing sessions, which involved performing repeated body-weight (BW) plyometric squat jumps across 3 different set configurations: traditional (2 sets of 10 with 90-second rest between sets), cluster 1 (4 sets of 5 with 30-second rest between sets), and cluster 2 (10 sets of 2 with 10-second rest between sets). Ground reaction force results demonstrated no interaction or main effect for condition, but there was a significant (p ≤ 0.05) main effect for repetition, where repetition 1 was significantly less than repetitions 3-5, 7-10, 12-15, and 17-20. For TOV, PW, and JH, there were significant interactions. Take-off velocity resulted in the following: Traditional, repetition 1 was significantly greater than repetitions 7-10 and 17-20, but was significantly less than repetition 13; cluster 1, repetition 1 was significantly less than repetitions 2-5; and cluster 2, there were no significant differences. Power resulted in the following: Traditional, repetition 1 was significantly greater than repetitions 4-10 and 14-20; cluster 1, repetition 1 was significantly greater than repetitions 7-10 and 12-20; and cluster 2, repetition 1 was significantly greater than repetitions 3, 6-18, and 20. Jump height resulted in the following: Traditional, repetition 1 was significantly greater than repetitions 18-20, but was significantly less than repetitions 3 and 13. For cluster 1 and cluster 2, there were no significant differences. These results demonstrate that cluster sets, specifically 10 sets of 2, allow for a greater maintenance of PW, TOV, and JH compared with a traditional 2 sets of 10 when performing repeated BW plyometric squat jumps. A lack

  6. Analysis of Doppler effect with JAERI-Fast set

    International Nuclear Information System (INIS)

    Takano, Hideki; Matsui, Yasushi.

    1977-07-01

    Temperature dependence of group cross sections in the JAERI-Fast set versions I, IR, II and IIR has been tested from the analysis of Doppler experiments performed with two different methods. One is Doppler reactivity measurement for the whole core of SEFOR assembly, and the other sample Doppler reactivity measurement for natural UO 2 in FCA assemblies V-1, V-2, VI-1 and VI-2, ZPR-6-7, ZPR-3-47, and ZPPR-2 and 3. Doppler effects were calculated with one- and two-dimensional diffusion 1-st order perturbation code DOPP2D. The results calculated with the JAERI-Fast set versions II and IIR are in good agreement with the experimental ones. In these calculation, resonance heterogeneity effect, stainless-stell buffer effect and plate heterogeneity effect are considered, and these effects contribute significantly to Doppler effect. (auth.)

  7. Analyzing ROC curves using the effective set-size model

    Science.gov (United States)

    Samuelson, Frank W.; Abbey, Craig K.; He, Xin

    2018-03-01

    The Effective Set-Size model has been used to describe uncertainty in various signal detection experiments. The model regards images as if they were an effective number (M*) of searchable locations, where the observer treats each location as a location-known-exactly detection task with signals having average detectability d'. The model assumes a rational observer behaves as if he searches an effective number of independent locations and follows signal detection theory at each location. Thus the location-known-exactly detectability (d') and the effective number of independent locations M* fully characterize search performance. In this model the image rating in a single-response task is assumed to be the maximum response that the observer would assign to these many locations. The model has been used by a number of other researchers, and is well corroborated. We examine this model as a way of differentiating imaging tasks that radiologists perform. Tasks involving more searching or location uncertainty may have higher estimated M* values. In this work we applied the Effective Set-Size model to a number of medical imaging data sets. The data sets include radiologists reading screening and diagnostic mammography with and without computer-aided diagnosis (CAD), and breast tomosynthesis. We developed an algorithm to fit the model parameters using two-sample maximum-likelihood ordinal regression, similar to the classic bi-normal model. The resulting model ROC curves are rational and fit the observed data well. We find that the distributions of M* and d' differ significantly among these data sets, and differ between pairs of imaging systems within studies. For example, on average tomosynthesis increased readers' d' values, while CAD reduced the M* parameters. We demonstrate that the model parameters M* and d' are correlated. We conclude that the Effective Set-Size model may be a useful way of differentiating location uncertainty from the diagnostic uncertainty in medical

  8. Health effects of low-level ionising radiation: biological basis for risk assessment

    International Nuclear Information System (INIS)

    Upton, A.C.

    1987-01-01

    The biological basis for risk assessment is discussed. The risks of carcinogenic effects, teratogenic effects, and genetic (heritable) effects are estimated to vary in proportion with the dose of radiation in the low-dose domain; however, the risks also appear to vary with the LET of the radiation, age at the time of irradiation, and other variables. Although the data suffice to place the risks in perspective with other hazards of modern life, further research to refine the reliability of the risk assessment is called for. (author)

  9. [Cost-effectiveness alone is not sufficient as basis for prioritization].

    Science.gov (United States)

    Laine, Juha

    2014-01-01

    Cost-effectiveness has been suggested as the sole ethical basis for prioritization systems. The methods of health economics per se may be beneficial in decision making situations of various types. The structure of Finnish healthcare system and value-based choices associated with the application of cost-effectiveness make, however, utilizability more difficult than thought. Analysis of cost- effectiveness is worth using, but criteria and methods of decision making of health economics cannot be harnessed as tools for technocratic decision-making. Value-based choices should be subjected to wide public debate.

  10. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

    KAUST Repository

    Richard, Ryan M.

    2016-01-05

    © 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.

  11. Effect of bitumen emulsion on setting, strength, soundness and ...

    Indian Academy of Sciences (India)

    Unknown

    Effect of bitumen emulsion on setting, strength, soundness and moisture resistance of oxychloride cement. M P S CHANDRAWAT†, T N OJHA and R N YADAV*. Department of Chemistry, R N Ruia Government College, Ramgarh-Shekhawati (Sikar) 331 024, India. †Department of Chemistry, R R Government College, ...

  12. Characterisation of Liquefaction Effects for Beyond-Design Basis Safety Assessment of Nuclear Power Plants

    Science.gov (United States)

    Bán, Zoltán; Győri, Erzsébet; János Katona, Tamás; Tóth, László

    2015-04-01

    Preparedness of nuclear power plants to beyond design base external effects became high importance after 11th of March 2011 Great Tohoku Earthquakes. In case of some nuclear power plants constructed at the soft soil sites, liquefaction should be considered as a beyond design basis hazard. The consequences of liquefaction have to be analysed with the aim of definition of post-event plant condition, identification of plant vulnerabilities and planning the necessary measures for accident management. In the paper, the methodology of the analysis of liquefaction effects for nuclear power plants is outlined. The case of Nuclear Power Plant at Paks, Hungary is used as an example for demonstration of practical importance of the presented results and considerations. Contrary to the design, conservatism of the methodology for the evaluation of beyond design basis liquefaction effects for an operating plant has to be limited to a reasonable level. Consequently, applicability of all existing methods has to be considered for the best estimation. The adequacy and conclusiveness of the results is mainly limited by the epistemic uncertainty of the methods used for liquefaction hazard definition and definition of engineering parameters characterizing the consequences of liquefaction. The methods have to comply with controversial requirements. They have to be consistent and widely accepted and used in the practice. They have to be based on the comprehensive database. They have to provide basis for the evaluation of dominating engineering parameters that control the post-liquefaction response of the plant structures. Experience of Kashiwazaki-Kariwa plant hit by Niigata-ken Chuetsu-oki earthquake of 16 July 2007 and analysis of site conditions and plant layout at Paks plant have shown that the differential settlement is found to be the dominating effect in case considered. They have to be based on the probabilistic seismic hazard assessment and allow the integration into logic

  13. Evaluation of the volatility basis-set approach for the simulation of organic aerosol formation in the Mexico City metropolitan area

    Directory of Open Access Journals (Sweden)

    A. P. Tsimpidi

    2010-01-01

    Full Text Available New primary and secondary organic aerosol modules have been added to PMCAMx, a three dimensional chemical transport model (CTM, for use with the SAPRC99 chemistry mechanism based on recent smog chamber studies. The new modelling framework is based on the volatility basis-set approach: both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. This new framework with the use of the new volatility basis parameters for low-NOx and high-NOx conditions tends to predict 4–6 times higher anthropogenic SOA concentrations than those predicted with the older generation of models. The resulting PMCAMx-2008 was applied in Mexico City Metropolitan Area (MCMA for approximately a week during April 2003 during a period of very low regional biomass burning impact. The emission inventory, which uses as a starting point the MCMA 2004 official inventory, is modified and the primary organic aerosol (POA emissions are distributed by volatility based on dilution experiments. The predicted organic aerosol (OA concentrations peak in the center of Mexico City, reaching values above 40 μg m−3. The model predictions are compared with the results of the Positive Matrix Factorization (PMF analysis of the Aerosol Mass Spectrometry (AMS observations. The model reproduces both Hydrocarbon-like Organic Aerosol (HOA and Oxygenated Organic Aerosol (OOA concentrations and diurnal profiles. The small OA underprediction during the rush-hour periods and overprediction in the afternoon suggest potential improvements to the description of fresh primary organic emissions and the formation of the oxygenated organic aerosols, respectively, although they may also be due to errors in the simulation of dispersion and vertical mixing. However, the AMS OOA data are not specific enough to prove that the model reproduces the organic aerosol

  14. Severe deterministic effects of external exposure and intake of radioactive material: basis for emergency response criteria

    International Nuclear Information System (INIS)

    Kutkov, V; Buglova, E; McKenna, T

    2011-01-01

    Lessons learned from responses to past events have shown that more guidance is needed for the response to radiation emergencies (in this context, a 'radiation emergency' means the same as a 'nuclear or radiological emergency') which could lead to severe deterministic effects. The International Atomic Energy Agency (IAEA) requirements for preparedness and response for a radiation emergency, inter alia, require that arrangements shall be made to prevent, to a practicable extent, severe deterministic effects and to provide the appropriate specialised treatment for these effects. These requirements apply to all exposure pathways, both internal and external, and all reasonable scenarios, to include those resulting from malicious acts (e.g. dirty bombs). This paper briefly describes the approach used to develop the basis for emergency response criteria for protective actions to prevent severe deterministic effects in the case of external exposure and intake of radioactive material.

  15. Evaluation of the Volatility Basis-Set Approach for Modeling Primary and Secondary Organic Aerosol in the Mexico City Metropolitan Area

    Science.gov (United States)

    Tsimpidi, A. P.; Karydis, V. A.; Pandis, S. N.; Zavala, M.; Lei, W.; Molina, L. T.

    2007-12-01

    Anthropogenic air pollution is an increasingly serious problem for public health, agriculture, and global climate. Organic material (OM) contributes ~ 20-50% to the total fine aerosol mass at continental mid-latitudes. Although OM accounts for a large fraction of PM2.5 concentration worldwide, the contributions of primary and secondary organic aerosol have been difficult to quantify. In this study, new primary and secondary organic aerosol modules were added to PMCAMx, a three dimensional chemical transport model (Gaydos et al., 2007), for use with the SAPRC99 chemistry mechanism (Carter, 2000; ENVIRON, 2006) based on recent smog chamber studies (Robinson et al., 2007). The new modeling framework is based on the volatility basis-set approach (Lane et al., 2007): both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The emission inventory, which uses as starting point the MCMA 2004 official inventory (CAM, 2006), is modified and the primary organic aerosol (POA) emissions are distributed by volatility based on dilution experiments (Robinson et al., 2007). Sensitivity tests where POA is considered as nonvolatile and POA and SOA as chemically reactive are also described. In all cases PMCAMx is applied in the Mexico City Metropolitan Area during March 2006. The modeling domain covers a 180x180x6 km region in the MCMA with 3x3 km grid resolution. The model predictions are compared with Aerodyne's Aerosol Mass Spectrometry (AMS) observations from the MILAGRO Campaign. References Robinson, A. L.; Donahue, N. M.; Shrivastava, M. K.; Weitkamp, E. A.; Sage, A. M.; Grieshop, A. P.; Lane, T. E.; Pandis, S. N.; Pierce, J. R., 2007. Rethinking organic aerosols: semivolatile emissions and photochemical aging. Science 315, 1259-1262. Gaydos, T. M.; Pinder, R. W.; Koo, B.; Fahey, K. M.; Pandis, S. N., 2007. Development and application of a three- dimensional aerosol

  16. A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error.

    Science.gov (United States)

    Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi

    2015-10-01

    One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbind between a ligand and a protein, albeit it is a simple correction procedure. Copyright © 2015 Elsevier Ltd. All rights reserved.

  17. Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange.

    Science.gov (United States)

    Ramírez-Solís, A; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ochoa-Calle, A J

    2017-01-25

    The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate. In particular, it has been proposed that the ε phase is actually composed of two phases, a low-pressure AF ε 1 phase and a higher pressure NM ε 0 phase [Crespo et al., Proc. Natl. Acad. Sci. U. S. A., 2014, 111, 10427]. We address this problem through periodic spin-restricted and spin-polarized Kohn-Sham density functional theory calculations at pressures from 10 to 50 GPa using calibrated GGA and hybrid exchange-correlation functionals with Gaussian atomic basis sets. The two possible configurations for the antiferromagnetic (AF1 and AF2) coupling of the 0 ≤ S ≤ 1 O 2 molecules in the (O 2 ) 4 unit cell were studied. Full enthalpy-driven geometry optimizations of the (O 2 ) 4 unit cells were done to study the pressure evolution of the enthalpy difference between the non-magnetic and both antiferromagnetic structures. We also address the evolution of structural parameters and the spin-per-molecule vs. pressure. We find that the spin-less solution becomes more stable than both AF structures above 50 GPa and, crucially, the spin-less solution yields lattice parameters in much better agreement with experimental data at all pressures than the AF structures. The optimized AF2 broken-symmetry structures lead to large errors of the a and b lattice parameters when compared with experiments. The results for the NM model are in much better agreement with the experimental data than those found for both AF models and are consistent with a completely non-magnetic (O 2 ) 4 unit cell for the low-pressure regime of the ε phase.

  18. The System for Assessment of the Effectiveness of Personnel Stimulation on the Basis of Integral Index

    Directory of Open Access Journals (Sweden)

    O. K.

    2017-12-01

    Full Text Available The article’s objective is to construct the system for assessment ofpersonnel manage­ ment performance and its testing on a sample o f Ukrainian companies. Problems o f person­ nel stimulation at company level are highlighted. It is proposed to build the mechanism for company personnel stimulation by functional approach. Indicators to be used for assess­ ing the means o f personnel stimulation (material stimulation, organizational stimulation, social and psychological stimulation and personnel management modeling are given. The algorithm for estimating the integral index o f the personnel stimulation effectiveness is recommended. Estimation o f the index o f social and psychological stimulation of company personnel by the proposed method is illustrated. By use o f the proposed algorithm it is demonstrated that the material stimulation (salary rate is the most important determinant o f the highly effective personnel stimulation. The integral index o f the personnel stimulation effectiveness is estimated by correlation and regression analysis for a sample of Ukrainian companies over 2011-2015. On its basis, the companies under study are grouped by level of personnel stimulation. Corrective measures to increase the integral index o f the personnel stimulation effectiveness in each company under study are proposed. The matrix o f correc­ tive measures on personnel stimulation at these companies is constructed and used to find the range o f estimates o f the integral index o f the personnel stimulation effectiveness. The quality o f personnel stimulation mechanism at company level is assessed on the basis o f the estimated integral index o f the personnel stimulation effectiveness.

  19. Complete set of essential parameters of an effective theory

    Science.gov (United States)

    Ioffe, M. V.; Vereshagin, V. V.

    2018-04-01

    The present paper continues the series [V. V. Vereshagin, True self-energy function and reducibility in effective scalar theories, Phys. Rev. D 89, 125022 (2014); , 10.1103/PhysRevD.89.125022A. Vereshagin and V. Vereshagin, Resultant parameters of effective theory, Phys. Rev. D 69, 025002 (2004); , 10.1103/PhysRevD.69.025002K. Semenov-Tian-Shansky, A. Vereshagin, and V. Vereshagin, S-matrix renormalization in effective theories, Phys. Rev. D 73, 025020 (2006), 10.1103/PhysRevD.73.025020] devoted to the systematic study of effective scattering theories. We consider matrix elements of the effective Lagrangian monomials (in the interaction picture) of arbitrary high dimension D and show that the full set of corresponding coupling constants contains parameters of both kinds: essential and redundant. Since it would be pointless to formulate renormalization prescriptions for redundant parameters, it is necessary to select the full set of the essential ones. This is done in the present paper for the case of the single scalar field.

  20. Analytical study for frequency effects on the EPRI/USNRC piping component tests. Part 1: Theoretical basis and model development

    International Nuclear Information System (INIS)

    Adams, T.M.; Branch, E.B.; Tagart, S.W. Jr.

    1994-01-01

    As part of the engineering effort for the Advanced Light Water Reactor the Advanced Reactor Corporation formed a Piping Technical Core Group to develop a set of improved ASME Boiler and Pressure Vessel Code, Section III design rules and approaches for ALWR plant piping and support design. The technical basis for the proposed changes to the ASME Boiler and Pressure Vessel Code developed by Technical Core Group for the design of piping relies heavily on the failure margins determined from the EPRI/USNRC piping component test program. The majority of the component tests forming the basis for the reported margins against failure were run with input frequency to natural frequency ratios (Ω/ω) in the range of 0.74 to 0.87. One concern investigated by the Technical Core Group was the effect which could exist on measured margins if the tests had been run at higher or lower frequency ratios than those in the limited frequency ratio range tested. Specifically, the concern investigated was that the proposed Technical Core Group Piping Stress Criteria will allow piping to be designed in the low frequency range (Ω/ω ≥ 2.0) for which there is little test data from the EPRI/USNRC test program. The purpose of this analytical study was to: (1) evaluate the potential for margin variation as a function of the frequency ratio (R ω = Ω/ω, where Ω is the forcing frequency and ω is the natural component frequency), (2) recommend a margin reduction factor (MRF) that could be applied to margins determined from the EPRI/USNRC test program to adjust those margins for potential margin variation with frequency ratio. Presented in this paper is the analytical approach and methodology, which are inelastic analysis, which was the basis of the study. Also, discussed is the development of the analytical model, the procedure used to benchmark the model to actual test results, and the various parameter studies conducted

  1. Soil science basis and the effect of oil contamination on chemical properties of soils

    International Nuclear Information System (INIS)

    Wagner, A.; Miehlich, G.

    1993-01-01

    The changes in soil chemistry properties due to oil contamination and decontamination are examined. One main point of the work is the determination of the effect of oil on the availability of nutrients in the soil. Nutrients are not only present dissolved in the soil solution, but are for the most part reversibly adsorbed by exchangers on loaded surfaces. The clay minerals, the organic substance and iron and manganese oxide act as exchangers. Knowledge on surface structure and reactions in soils contaminated by oil is to be obtained via examination of the exchange behaviour of different bio-elements. The results supply the basis for the cleaning up technique, the judgement of cleaned materials and their reusability. (orig.) [de

  2. Neural basis of the undermining effect of monetary reward on intrinsic motivation.

    Science.gov (United States)

    Murayama, Kou; Matsumoto, Madoka; Izuma, Keise; Matsumoto, Kenji

    2010-12-07

    Contrary to the widespread belief that people are positively motivated by reward incentives, some studies have shown that performance-based extrinsic reward can actually undermine a person's intrinsic motivation to engage in a task. This "undermining effect" has timely practical implications, given the burgeoning of performance-based incentive systems in contemporary society. It also presents a theoretical challenge for economic and reinforcement learning theories, which tend to assume that monetary incentives monotonically increase motivation. Despite the practical and theoretical importance of this provocative phenomenon, however, little is known about its neural basis. Herein we induced the behavioral undermining effect using a newly developed task, and we tracked its neural correlates using functional MRI. Our results show that performance-based monetary reward indeed undermines intrinsic motivation, as assessed by the number of voluntary engagements in the task. We found that activity in the anterior striatum and the prefrontal areas decreased along with this behavioral undermining effect. These findings suggest that the corticobasal ganglia valuation system underlies the undermining effect through the integration of extrinsic reward value and intrinsic task value.

  3. S.E.T., CSNI Separate Effects Test Facility Validation Matrix

    International Nuclear Information System (INIS)

    1997-01-01

    1 - Description of test facility: The SET matrix of experiments is suitable for the developmental assessment of thermal-hydraulics transient system computer codes by selecting individual tests from selected facilities, relevant to each phenomena. Test facilities differ from one another in geometrical dimensions, geometrical configuration and operating capabilities or conditions. Correlation between SET facility and phenomena were calculated on the basis of suitability for model validation (which means that a facility is designed in such a way as to stimulate the phenomena assumed to occur in a plant and is sufficiently instrumented); limited suitability for model variation (which means that a facility is designed in such a way as to stimulate the phenomena assumed to occur in a plant but has problems associated with imperfect scaling, different test fluids or insufficient instrumentation); and unsuitability for model validation. 2 - Description of test: Whereas integral experiments are usually designed to follow the behaviour of a reactor system in various off-normal or accident transients, separate effects tests focus on the behaviour of a single component, or on the characteristics of one thermal-hydraulic phenomenon. The construction of a separate effects test matrix is an attempt to collect together the best sets of openly available test data for code validation, assessment and improvement, from the wide range of experiments that have been carried out world-wide in the field of thermal hydraulics. In all, 2094 tests are included in the SET matrix

  4. Comment on "Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set" [J. Chem. Phys. 139, 114104 (2013)

    DEFF Research Database (Denmark)

    Brandbyge, Mads

    2014-01-01

    , different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent...

  5. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

    Science.gov (United States)

    Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A

    2012-09-01

    Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).

  6. Clinical evidence and mechanistic basis for vildagliptin’s effect in combination with insulin

    Science.gov (United States)

    Schweizer, Anja; Foley, James E; Kothny, Wolfgang; Ahrén, Bo

    2013-01-01

    Due to the progressive nature of type 2 diabetes, many patients need insulin as add-on to oral antidiabetic drugs (OADs) in order to maintain adequate glycemic control. Insulin therapy primarily targets elevated fasting glycemia but is less effective to reduce postprandial hyperglycemia. In addition, the risk of hypoglycemia limits its effectiveness and there is a concern of weight gain. These drawbacks may be overcome by combining insulin with incretin-based therapies as these increase glucose sensitivity of both the α- and β-cells, resulting in improved postprandial glycemia without the hypoglycemia and weight gain associated with increasing the dose of insulin. The dipeptidyl peptidase-IV (DPP-4) inhibitor vildagliptin has also been shown to protect from hypoglycemia by enhancing glucagon counterregulation. The effectiveness of combining vildagliptin with insulin was demonstrated in three different studies in which vildagliptin decreased A1C levels when added to insulin therapy without increasing hypoglycemia. This was established with and without concomitant metformin therapy. Furthermore, the effectiveness of vildagliptin appears to be greater when insulin is used as a basal regimen as opposed to being used to reduce postprandial hyperglycemia, since improvement in insulin secretion likely plays a minor role when relatively high doses of insulin are administered before meals. This article reviews the clinical experience with the combination of vildagliptin and insulin and discusses the mechanistic basis for the beneficial effects of the combination. The data support the use of vildagliptin in combination with insulin in general and, in line with emerging clinical practice, suggest that treating patients with vildagliptin, metformin, and basal insulin could be an attractive therapeutic option. PMID:23431062

  7. Clinical evidence and mechanistic basis for vildagliptin's effect in combination with insulin

    Directory of Open Access Journals (Sweden)

    Schweizer A

    2013-02-01

    Full Text Available Anja Schweizer,1 James E Foley,2 Wolfgang Kothny,2 Bo Ahrén31Novartis Pharma AG, Basel, Switzerland; 2Novartis Pharmaceuticals Corporation, East Hanover, NJ, USA; 3Department of Clinical Sciences, Lund University, Lund, SwedenAbstract: Due to the progressive nature of type 2 diabetes, many patients need insulin as add-on to oral antidiabetic drugs (OADs in order to maintain adequate glycemic control. Insulin therapy primarily targets elevated fasting glycemia but is less effective to reduce postprandial hyperglycemia. In addition, the risk of hypoglycemia limits its effectiveness and there is a concern of weight gain. These drawbacks may be overcome by combining insulin with incretin-based therapies as these increase glucose sensitivity of both the α- and β-cells, resulting in improved postprandial glycemia without the hypoglycemia and weight gain associated with increasing the dose of insulin. The dipeptidyl peptidase-IV (DPP-4 inhibitor vildagliptin has also been shown to protect from hypoglycemia by enhancing glucagon counterregulation. The effectiveness of combining vildagliptin with insulin was demonstrated in three different studies in which vildagliptin decreased A1C levels when added to insulin therapy without increasing hypoglycemia. This was established with and without concomitant metformin therapy. Furthermore, the effectiveness of vildagliptin appears to be greater when insulin is used as a basal regimen as opposed to being used to reduce postprandial hyperglycemia, since improvement in insulin secretion likely plays a minor role when relatively high doses of insulin are administered before meals. This article reviews the clinical experience with the combination of vildagliptin and insulin and discusses the mechanistic basis for the beneficial effects of the combination. The data support the use of vildagliptin in combination with insulin in general and, in line with emerging clinical practice, suggest that treating patients with

  8. What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10)

    Czech Academy of Sciences Publication Activity Database

    Li, F.; Wang, L.; Zhao, J.; Xie, J. R. H.; Riley, Kevin Eugene; Chen, Z.

    2011-01-01

    Roč. 130, 2/3 (2011), s. 341-352 ISSN 1432-881X Institutional research plan: CEZ:AV0Z40550506 Keywords : water cluster * density functional theory * MP2 . CCSD(T) * basis set * relative energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.162, year: 2011

  9. Modeling Radiation Effects of Ultrasoft X Rays on the Basis of Amorphous Track Structure.

    Science.gov (United States)

    Buch, Tamara; Scifoni, Emanuele; Krämer, Michael; Durante, Marco; Scholz, Michael; Friedrich, Thomas

    2018-01-01

    There is experimental evidence that ultrasoft X rays (0.1-5 keV) show a higher biological effectiveness than high-energy photons. Similar to high-LET radiation, this is attributed to a rather localized dose distribution associated with a considerably smaller range of secondary electrons, which results in an increasing yield of double-strand breaks (DSBs) and potentially more complex lesions. We previously reported on the application of the Giant LOop Binary LEsion (GLOBLE) model to ultrasoft X rays, in which experimental values of the relative biological effectiveness (RBE) for DSB induction were used to show that this increasing DSB yield was sufficient to explain the enhanced effectiveness in the cell inactivation potential of ultrasoft X rays. Complementary to GLOBLE, we report here on a modeling approach to predict the increased DSB yield of ultrasoft X rays on the basis of amorphous track structure formed by secondary electrons, which was derived from Monte Carlo track structure simulations. This procedure is associated with increased production of single-strand break (SSB) clusters, which are caused by the highly localized energy deposition pattern induced by low-energy photons. From this, the RBE of ultrasoft X rays can be determined and compared to experimental data, showing that the inhomogeneity of the energy deposition pattern represents the key variable to describe the increased biological effectiveness of ultrasoft X rays. Thus, this work demonstrates an extended applicability of the amorphous track structure concept and tests its limits with respect to its predictive power. The employed model mechanism offers a possible explanation for how the cellular response to ultrasoft X rays is directly linked to the energy deposition properties on the nanometric scale.

  10. Competitive Advantages of Effective Relationships of Business Entities as a Basis for Economic Development of Ukraine

    Directory of Open Access Journals (Sweden)

    Butenko Nataliia V.

    2016-11-01

    Full Text Available The aim of the article is to determine the transformation of sense of relationships between business entities in the national economy as well as basic ideas and principles of forming competitive advantages of effective relationships. The objective preconditions for the transition from the confrontation strategy to relationships as a basis of interaction of business entities in the structure of the national economy are analyzed. It is determined that the weakening of the antagonistic dominant of competitive relations and the growing importance of a constructive component of partnership has become a background of the desire of business entities to establish effective relationships. The attention is focused on the trends of the cooperation and integration approach to competitive behavior, which is manifested in such forms of competitive interactions as coordination, constructive interaction and competitive collaboration in order to achieve individual and common goals of competitive relationships of the entities. The competitive advantages based on establishing long-term and effective relationships are considered. The peculiarities in the formation of the system of relationships in the insurance market are justified, in particular the causes hindering the development of relationships in the sphere of security are determined, the main partners — entities in the system of relationships in the insurance market are identified, the levels of relationships management in the insurance market are determined. Among the advantages of the use of effective relationships in the field of insurance are the following: improving the company’s image, attracting new customers, additional sales of insurance services, limiting the access of competitors’ offers, more efficient use of the advertising budget, improving the efficiency of the development of new insurance products and services, increasing the profits and value of brands, improving relations with

  11. Crosstalk between insulin and dopamine signaling: A basis for the metabolic effects of antipsychotic drugs.

    Science.gov (United States)

    Nash, Abigail I

    2017-10-01

    In the setting of rising rates of obesity and metabolic syndrome, characterized in part by hyperinsulinemia, it is increasingly important to understand the mechanisms that contribute to insulin dysregulation. The higher risk for metabolic syndrome imparted by antipsychotic medication use highlights one such mechanism. Though there is great variation in the number and types of signaling pathways targeted by these medications, the one common mechanism of action is through dopamine. Dopamine's effects on insulin signaling begin at the level of insulin secretion from the pancreas and continue through the central nervous system. In a reciprocal fashion, insulin also affects dopamine signaling, with specific effects on dopamine reuptake from the synapse. This review probes the dopamine-insulin connection to provide a comprehensive examination of how antipsychotics may contribute towards insulin resistance. Published by Elsevier B.V.

  12. Neural basis of music imagery and the effect of musical expertise.

    Science.gov (United States)

    Herholz, Sibylle C; Lappe, Claudia; Knief, Arne; Pantev, Christo

    2008-12-01

    Although the influence of long-term musical training on the processing of heard music has been the subject of many studies, the neural basis of music imagery and the effect of musical expertise remain insufficiently understood. By means of magnetoencephalography (MEG) we compared musicians and nonmusicians in a musical imagery task with familiar melodies. Subjects listened to the beginnings of the melodies, continued them in their imagination and then heard a tone which was either a correct or an incorrect further continuation of the melody. Only in musicians was the imagery of these melodies strong enough to elicit an early preattentive brain response to unexpected incorrect continuations of the imagined melodies; this response, the imagery mismatch negativity (iMMN), peaked approximately 175 ms after tone onset and was right-lateralized. In contrast to previous studies the iMMN was not based on a heard but on a purely imagined memory trace. Our results suggest that in trained musicians imagery and perception rely on similar neuronal correlates, and that the musicians' intense musical training has modified this network to achieve a superior ability for imagery and preattentive processing of music.

  13. On the property of being a basis for a denumerable set of solutions of a nonlinear Schroedinger-type boundary-value problem

    International Nuclear Information System (INIS)

    Zhidkov, P.E.

    1998-01-01

    We consider the problem u''=f(u 2 )u (0 2 ) (for r→∞) = -∞. It is known that this problem possesses a sequence of solutions {u n } n=0,1,2... such that the nth solution u x (x) has precisely n roots in the interval (0,1). We prove the existence of a constant s 0 0 , an arbitrary above-described sequence of solutions of our problem is a basis of the space H s (0, 1)

  14. Battery life of portable home ventilators: effects of ventilator settings.

    Science.gov (United States)

    Falaize, Line; Leroux, Karl; Prigent, Hélène; Louis, Bruno; Khirani, Sonia; Orlikowski, David; Fauroux, Brigitte; Lofaso, Frédéric

    2014-07-01

    The battery life (BL) of portable home ventilator batteries is reported by manufacturers. The aim of this study was to evaluate the effects of ventilator mode, breathing frequency, PEEP, and leaks on the BL of 5 commercially available portable ventilators. The effects of the ventilator mode (volume controlled-continuous mandatory ventilation [VC-CMV] vs pressure support ventilation [PSV]), PEEP 5 cm H2O, breathing frequency (10, 15, and 20 breaths/min), and leaks during both volume-targeted ventilation and PSV on the BL of 5 ventilators (Elisée 150, Monnal T50, PB560, Vivo 50, and Trilogy 100) were evaluated. Each ventilator was ventilated with a test lung at a tidal volume of 700 ml and an inspiratory time of 1.2 s in the absence of leaks. Switching from PSV to VC-CMV or the addition of PEEP did not significantly change ventilator BL. The increase in breathing frequency from 10 to 20 breaths/min decreased the BL by 18 ± 11% (P = .005). Leaks were associated with an increase in BL during the VC-CMV mode (18 ± 20%, P = .04) but a decrease in BL during the PSV mode (-13 ± 15%, P = .04). The BL of home ventilators depends on the ventilator settings. BL is not affected by the ventilator mode (VC-CMV or PSV) or the addition of PEEP. BL decreases with an increase in breathing frequency and during leaks with a PSV mode, whereas leaks increase the duration of ventilator BL during VC-CMV. Copyright © 2014 by Daedalus Enterprises.

  15. Setting Effects on the Occurrence of Autistic Children's Immediate Echolalia.

    Science.gov (United States)

    Charlop, Marjorie H.

    1986-01-01

    Six autistic boys (ages 3-11) were presented with a receptive labeling task in several settings which varied in familiarity of person, room, and task stimuli. Results indicated that the greatest amount of echolalia occurred in settings in which an unfamiliar person presented unfamiliar task stimuli. (Author)

  16. The Composite Regulatory Basis of the Large X-Effect in Mouse Speciation.

    Science.gov (United States)

    Larson, Erica L; Keeble, Sara; Vanderpool, Dan; Dean, Matthew D; Good, Jeffrey M

    2017-02-01

    The disruption of meiotic sex chromosome inactivation (MSCI) has been proposed to be a major developmental mechanism underlying the rapid evolution of hybrid male sterility. We tested this idea by analyzing cell-specific gene expression across spermatogenesis in two lineages of house mice and their sterile and fertile reciprocal hybrids. We found pervasive disruption of sex chromosome gene expression in sterile hybrids at every stage of spermatogenesis. Failure of MSCI was developmentally preceded by increased silencing of autosomal genes, supporting the hypothesis that divergence at the hybrid incompatibility gene, Prdm9, results in increased rates of autosomal asynapsis which in turn triggers widespread silencing of unsynapsed chromatin. We also detected opposite patterns of postmeiotic overexpression or hyper-repression of the sex chromosomes in reciprocal hybrids, supporting the hypothesis that genomic conflict has driven functional divergence that leads to deleterious X-Y dosage imbalances in hybrids. Our developmental timeline also exposed more subtle patterns of mitotic misregulation on the X chromosome, a previously undocumented stage of spermatogenic disruption in this cross. These results indicate that multiple hybrid incompatibilities have converged on a common regulatory phenotype, the disrupted expression of the sex chromosomes during spermatogenesis. Collectively, these data reveal a composite regulatory basis to hybrid male sterility in mice that helps resolve the mechanistic underpinnings of the well-documented large X-effect in mice speciation. We propose that the inherent sensitivity of spermatogenesis to X-linked regulatory disruption has the potential to be a major driver of reproductive isolation in species with chromosomal sex determination. © The Author 2016. Published by Oxford University Press on behalf of the Society for Molecular Biology and Evolution. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  17. Defining Effectiveness Using Finite Sets A Study on Computability

    DEFF Research Database (Denmark)

    Macedo, Hugo Daniel dos Santos; Haeusler, Edward H.; Garcia, Alex

    2016-01-01

    finite sets and uses category theory as its mathematical foundations. The model relies on the fact that every function between finite sets is computable, and that the finite composition of such functions is also computable. Our approach is an alternative to the traditional model-theoretical based works...... which rely on (ZFC) set theory as a mathematical foundation, and our approach is also novel when compared to the already existing works using category theory to approach computability results. Moreover, we show how to encode Turing machine computations in the model, thus concluding the model expresses...

  18. Physical aspects of an electronuclear set-up on the basis of the subcritical zone of the IBR-30 reactor and the 660 MeV proton phasotron

    International Nuclear Information System (INIS)

    Barashenkov, V.S.; Pogodaev, G.N.; Polanski, A.; Popov, Yu.P.; Puzynin, I.V.; Sisakyan, A.N.; Sosnin, A.N.

    1998-01-01

    Mathematical modeling and thermal flux estimations show that a combination of installations available at present at JINR - the plutonium reactor IBR-30 and the 660 MeV proton phasotron with the current of the extracted beam 0.25 mkA, i.e. 10% of its average value, - allows one to construct an air-cooled electronuclear set-up with the multiplication coefficient K eff ≅ 0.94, the neutron yield N tot ≅ 10 14 - 10 15 and the heat generation about to 10 kW. This set-up will demonstrate a possibility to construct subcritical transmutation-power generating electronuclear systems safe and stable in operation and applicable for utilization of weapon grade and technical plutonium. Kinetics of the electronuclear system will be investigated, in particular, fluctuations of the value of K eff for various parameters of the proton beam. Cross sections of nuclear reactions which are important for the estimations of an efficiency of various conditions of the nuclear waste transmutation and the neutron fluxes together with the heat distributions inside and outside the plutonium core will be measured. A comparison of these data with theoretical calculations allows one to check up and to develop significantly the methods of mathematical modeling of electronuclear systems. We suppose also to estimate the possibilities of ARC-method for the burning of radioactive wastes and to study the influence of various reflectors and multipartitioning of the core which increases the neutron yield. (author)

  19. Effect of amusement park rides on programmable shunt valve settings.

    Science.gov (United States)

    Strahle, Jennifer; Collins, Kelly; Stetler, William R; Smith, Brandon W; Garton, Thomas; Garton, Catherine; Garton, Hugh J L; Maher, Cormac O

    2013-01-01

    Magnetically programmable shunt valves are susceptible to environmental factors including magnetic fields and accelerative forces. It is unknown if rollercoasters with or without magnetic brakes or linear induction motors (LIMs) are capable of altering the setting of a programmable shunt valve. Two different valve types (type A, n = 10; type B, n = 9) were tested at varying resistance settings in 2 trials on 6 different amusement park rides including 2 rides with LIMs, 2 rides with magnetic brakes, and 2 rides without magnetic technology. The performance level of valve type A and the setting of valve type B changed on rollercoasters with magnets (A = 2.5% [2/80]; B = 5.6% [4/72]) and without magnets (A = 7.5% [3/40]; B = 2.8% [1/36]). Neither valve setting changed when exposed to a Ferris wheel or during ambulation throughout the park. Magnetically programmable valves are susceptible to changes in pressure settings when exposed to amusement park rides with elevated vertical gravitational forces, irrespective of the presence of LIMs or magnetic brakes. © 2013 S. Karger AG, Basel.

  20. The telephone effect: Overcoming initiation deficits in two settings.

    Science.gov (United States)

    Vickers, Kayci L; Keesler, Michael E; Williams, Kelli S; Charles, Jeremy Y; Hamilton, Roy H

    2018-04-19

    Disorders of motivation substantially impair an individual's ability to communicate with their families, therapists, and doctors. One method of overcoming initiation deficits is by utilizing the telephone effect, which is the ability for individuals with severe motivation deficits to communicate more readily when speaking on a telephone. However, little is available in the extant literature on how this effect works or how best to integrate this into patient care. This article aims to provide the first report of a proposed mechanism underlying the telephone effect and the first published procedures for eliciting this effect. This is largely a review article that also contains descriptions of clinical procedures for eliciting the telephone effect with 2 patient populations: acute inpatients following brain injury and dementia residents. A case vignette is also provided. We propose that the telephone effect is the result of an interaction between the patient and environment, and occurs because of Gibson's (1979) law of affordances. The use of this theory provides an explanation of the behaviors often observed when attempting to elicit this effect (i.e., disruption of the effect when using a cellular phone). Moreover, we argue that this can, and does, apply to social interactions as well. The telephone effect is an understudied phenomenon that provides a means of improving care for individuals with disorders of motivation. Future directions include systematic research into the telephone effect and further investigation of the mechanism underlying this effect. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

  1. The physical and radiobiological basis of the Local Effect Model (LEM) A response to the commentary by R. Katz

    CERN Document Server

    Scholz, M; The Physics of Quantum Electronics

    2004-01-01

    The physical and biological basis of our model to calculate the biological effects of charged particles, termed local effect model (LEM), has been recently questioned in a commentary by R. Katz. Major objections were related to the definition of the target size and the use of the term cross section. Here we show that the objections raised against our approach are unjustified and largely based on serious misunderstandings of the conceptual basis of the local effect model. Furthermore, we show that the approach developed by Katz and coworkers itself suffers from exactly those deficiencies, for which Katz criticises our model. The essential conceptual differences between the two models are discussed by means of some illustrative examples, based on a comparison with experimental data. For these examples, the predictions of the LEM model are fully consistent with the experimental data. Contrarily, e.g. for very heavy ions there are significant discrepancies observed for the Katz approach. These discrepancies can b...

  2. Evaluation of the separate effects tests (SET) validation matrix

    International Nuclear Information System (INIS)

    1996-11-01

    This work is the result of a one year extended mandate which has been given by the CSNI on the request of the PWG 2 and the Task Group on Thermal Hydraulic System Behaviour (TG THSB) in late 1994. The aim was to evaluate the SET validation matrix in order to define the real needs for further experimental work. The statistical evaluation tables of the SET matrix provide an overview of the data base including the parameter ranges covered for each phenomenon and selected parameters, and questions posed to obtain answers concerning the need for additional experimental data with regard to the objective of nuclear power plant safety. A global view of the data base is first presented focussing on areas lacking in data and on hot topics. A new systematic evaluation has been done based on the authors technical judgments and giving evaluation tables. In these tables, global and indicative information are included. Four main parameters have been chosen as the most important and relevant parameters: a state parameter given by the operating pressure of the tests, a flow parameter expressed as mass flux, mass flow rate or volumetric flow rate in the tests, a geometrical parameter provided through a typical dimension expressed by a diameter, an equivalent diameter (hydraulic or heated) or a cross sectional area of the test sections, and an energy or heat transfer parameter given as the fluid temperature, the heat flux or the heat transfer surface temperature of the tests

  3. COST ANALYSIS OF TUBERCULOSIS CONTROL ACTIVITIES CENTERED AT THE PATIENT AND PERFORMED ON THE OUT-PATIENT BASIS IN THE URBAN SETTINGS

    Directory of Open Access Journals (Sweden)

    I. E. Gelmanova

    2016-01-01

    Full Text Available Costs of out-patient patient-centered activities introduced into the existing standard model of the tuberculosis treatment have been evaluated in Tomsk TB Service. Additional measures enhancing compliance in the patients included the following: timely detection and management of side effects of chemotherapy, social support to the patients, treatment at home, psychological support and treatment by the Sputnik team of most socially vulnerable patients.The average additional costs for the patient-centered activities per 1 patient treated as per regimens I, II, III made 1367 RUR a month; per 1 PR TB patient – 2978 RUR; and per regimen IV – 4865 RUR. Patient-centered activities performed during the out-patient stage of treatment made 7% out of the total treatment costs for regimens I, II, III; 14% when treating polyresistant TB; and 16% for regimen IV. 

  4. ORIGINAL ARTICLES Cost-effectiveness analysis for priority-setting ...

    African Journals Online (AJOL)

    health outcomes and wasted resources.4-5 It was found that the cost- effectiveness of South ... Priorities for Developing Countries Project was that emergency (and even some elective) ... to control air pollutants found that in South Africa the most cost- effective ..... outdoor air pollution in South Africa in 2000. S Afr Med J ...

  5. Methods to Increase Educational Effectiveness in an Adult Correctional Setting.

    Science.gov (United States)

    Kuster, Byron

    1998-01-01

    A correctional educator reflects on methods that improve instructional effectiveness. These include teacher-student collaboration, clear goals, student accountability, positive classroom atmosphere, high expectations, and mutual respect. (SK)

  6. Description of nuclear structure and cross sections for nucleon-nucleus scattering on the basis of effective Skyrme forces

    International Nuclear Information System (INIS)

    Kuprikov, V. I.; Pilipenko, V. V.; Soznik, A. P.; Tarasov, V. N.; Shlyakhov, N. A.

    2009-01-01

    The possibility of constructing such new versions of effective nucleon-nucleon forces that would make it possible to describe simultaneously the cross sections for nucleon-nucleus scattering and quantities characterizing nuclear matter and the structure of finite even-even nuclei is investigated on the basis of a microscopic nucleon-nucleus optical potential that is calculated by using effective Skyrme interaction. A procedure for optimizing the parameters of Skyrme forces by employing fits to specific angular distributions for neutron-nucleus scattering and by simultaneously testing the features of nuclear matter, the binding energy of the target nucleus, and its proton root-mean-square radius is proposed. A number of versions of modified Skyrme forces that ensure a reasonable description of both nucleon-nucleus scattering and the properties of nuclear structure are found on the basis of this procedure.

  7. Organizational and Supervisory Apology Effectiveness: Apology Giving in Work Settings

    Science.gov (United States)

    Bisel, Ryan S.; Messersmith, Amber S.

    2012-01-01

    We synthesize the interdisciplinary literature into a heuristic for crafting effective organizational and supervisory apologies (the OOPS four-component apology). In the first experiment, we demonstrate how an offense committed by an organization is perceived to be more egregious than an offense committed by a friend or supervisor. Furthermore,…

  8. Effectiveness of Relationship Marketing Tactics in a University Setting

    Science.gov (United States)

    Trocchia, Philip J.; Finney, R. Zachary; Finney, Treena Gillespie

    2013-01-01

    We test the correlation between student perception of three university relationship-building tactics--commercial friendships, preferential treatment, and tangible rewards--with university student satisfaction. We also test whether two student characteristics--enduring involvement with education and sense of entitlement--have a moderating effect on…

  9. Molecular basis for the mutagenic and lethal effects of ultraviolet irradiation. Research accomplishments (1968 to present)

    International Nuclear Information System (INIS)

    Grossman, L.

    1978-01-01

    Earlier work on the chemical basis of mutagenesis led to certain chemical generalities sufficient to explain how certain mutagens such as uv light and hydroxylamine functioned in information transfer systems (replicative, transcriptive and translational). When such modifications were applied to biologically active DNA in a controlled manner biological expression was non-stoichiometric because much of the damage was removed from the DNA by repair systems. Our efforts were then directed to these systems which led to: (1) the isolation, purification and characterization of endonucleases responsible for the first and controlling step in DNA repair - referred to as incision in both M. luteus and E. coli. The biological role of these enzymes was inferred in appropriate mutants; (2) the isolation, purification and characterization of exonucleases responsible for the removal or excision of damaged nucleotides in M. luteus and human placental trophoblasts; (3) the repair of uv damaged biologically active transforming and transfecting DNAs by purified endonucleases, exonucleases, DNA polymerase I and polynucleotide ligase from M. luteus and E. coli; (4) the characterization of the dual gene control for incision phenomenon in M. luteus and E. coli; and (5) isolation, purification and characterization of repair enzymes from human placenta

  10. An effective filter for IBD detection in large data sets.

    KAUST Repository

    Huang, Lin

    2014-03-25

    Identity by descent (IBD) inference is the task of computationally detecting genomic segments that are shared between individuals by means of common familial descent. Accurate IBD detection plays an important role in various genomic studies, ranging from mapping disease genes to exploring ancient population histories. The majority of recent work in the field has focused on improving the accuracy of inference, targeting shorter genomic segments that originate from a more ancient common ancestor. The accuracy of these methods, however, is achieved at the expense of high computational cost, resulting in a prohibitively long running time when applied to large cohorts. To enable the study of large cohorts, we introduce SpeeDB, a method that facilitates fast IBD detection in large unphased genotype data sets. Given a target individual and a database of individuals that potentially share IBD segments with the target, SpeeDB applies an efficient opposite-homozygous filter, which excludes chromosomal segments from the database that are highly unlikely to be IBD with the corresponding segments from the target individual. The remaining segments can then be evaluated by any IBD detection method of choice. When examining simulated individuals sharing 4 cM IBD regions, SpeeDB filtered out 99.5% of genomic regions from consideration while retaining 99% of the true IBD segments. Applying the SpeeDB filter prior to detecting IBD in simulated fourth cousins resulted in an overall running time that was 10,000x faster than inferring IBD without the filter and retained 99% of the true IBD segments in the output.

  11. An effective filter for IBD detection in large data sets.

    KAUST Repository

    Huang, Lin; Bercovici, Sivan; Rodriguez, Jesse M; Batzoglou, Serafim

    2014-01-01

    Identity by descent (IBD) inference is the task of computationally detecting genomic segments that are shared between individuals by means of common familial descent. Accurate IBD detection plays an important role in various genomic studies, ranging from mapping disease genes to exploring ancient population histories. The majority of recent work in the field has focused on improving the accuracy of inference, targeting shorter genomic segments that originate from a more ancient common ancestor. The accuracy of these methods, however, is achieved at the expense of high computational cost, resulting in a prohibitively long running time when applied to large cohorts. To enable the study of large cohorts, we introduce SpeeDB, a method that facilitates fast IBD detection in large unphased genotype data sets. Given a target individual and a database of individuals that potentially share IBD segments with the target, SpeeDB applies an efficient opposite-homozygous filter, which excludes chromosomal segments from the database that are highly unlikely to be IBD with the corresponding segments from the target individual. The remaining segments can then be evaluated by any IBD detection method of choice. When examining simulated individuals sharing 4 cM IBD regions, SpeeDB filtered out 99.5% of genomic regions from consideration while retaining 99% of the true IBD segments. Applying the SpeeDB filter prior to detecting IBD in simulated fourth cousins resulted in an overall running time that was 10,000x faster than inferring IBD without the filter and retained 99% of the true IBD segments in the output.

  12. Effectiveness of Advanced Stay Strong, Stay Healthy in Community Settings

    Directory of Open Access Journals (Sweden)

    Emily M. Crowe MS

    2015-07-01

    Full Text Available The goal of this research was to investigate the effectiveness of the 10-week, University of Missouri (MU Extension strength training program Advanced Stay Strong, Stay Healthy (ASSSH. It was hypothesized that the program can improve strength, balance, agility, and flexibility—all physical measures of falling among seniors. Matched pair t tests were used to compare differences in five physical measures of health, body composition, and percent body fat (%BF. Two-way ANOVA was conducted to examine the age effects on changes in physical health from the start and finish of the exercise program. Following programming, participants significantly improved strength, flexibility, and balance, and significantly reduced %BF ( p < .05. Our data indicate that ASSSH can improve the physical health of senior citizens and can successfully be translated into community practice by MU Extension professionals.

  13. Art viewing directives in hospital settings effect on mood.

    Science.gov (United States)

    Ho, Rainbow T H; Potash, Jordan S; Fang, Fan; Rollins, Judy

    2015-01-01

    The purpose of this study was to determine the effect viewing directives can have when encountering art in hospitals. A secondary objective of the study was to understand the responses of viewers to an art exhibit on the theme of medical student empathy toward patient pain and suffering. Displaying art in hospitals has been credited with increasing well-being of patients, visitors, and staff. Generally, hospital curators have focused on the type of art to display (natural, symbolic, and abstract). This focus has neglected the possibility that in addition to the type of art, the way that viewers engage art may also be responsible for the healing effect. Participants (n = 97) were randomly allocated into one of the viewing directives: (1) reflecting on one artwork, (2) creating a drawing or poem in response to one artwork, or (3) no direction. Prior to looking at the art and immediately after, participants were administered the Brief Mood Introspection Scale (BMIS) and offered an opportunity to participate in an interview. Pre-post results of the BMIS demonstrated that viewers who received directions achieved some therapeutic effect. Qualitative themes from the post-exhibit interviews identified that the empathy themed exhibit was well received, although there were differences among responses from patients, visitors, and staff. The results imply that hospitals may consider offering prompts to help viewers engage with art to enhance mood and exhibiting art that demonstrates empathy for patient suffering. © The Author(s) 2015.

  14. The relative age effect in a professional football club setting.

    Science.gov (United States)

    Mujika, Iñigo; Vaeyens, Roel; Matthys, Stijn P J; Santisteban, Juanma; Goiriena, Juan; Philippaerts, Renaat

    2009-09-01

    The relative age effect is an uneven distribution of birth date favouring subjects born in the initial months of a selection year. This study compared the birth-date distributions between several subgroups of Basque football players to identify whether the relative age effect is influenced by age and/or skill level. The study comprised 13,519 players including 114 senior professionals from the Spanish league's AC Bilbao over 21 seasons; over the season 2005-2006, it comprised elite youth (n=189) from the same club's academy; regional youth (n=4382) U11-U14 locally federated players; school youth (n=8834) U10-U11 locally registered school district players. Differences between the observed and expected birth-date distributions were tested based on data from the general Basque male population. Significant chi-square values were followed up by calculating odds ratios and 95% confidence intervals (CI) for the quartile and half-year distributions to examine subgroup differences in the relative age effect. Birth-date distributions of all groups of players showed a significant bias towards early birth in the selection year compared with the reference population (senior, chi-2(3) = 24.4, P talent.

  15. Neural basis of feature-based contextual effects on visual search behavior

    Directory of Open Access Journals (Sweden)

    Kelly eShen

    2012-01-01

    Full Text Available Searching for a visual object is known to be adaptable to context, and it is thought to result from the selection of neural representations distributed on a visual salience map, wherein stimulus-driven and goal-directed signals are combined. Here we investigated the neural basis of this adaptability by recording superior colliculus (SC neurons while three female rhesus monkeys (Macaca mulatta searched with saccadic eye movements for a target presented in an array of visual stimuli whose feature composition varied from trial to trial. We found that sensory-motor activity associated with distracters was enhanced or suppressed depending on the search array composition and that it corresponded to the monkey's search strategy, as assessed by the distribution of the occasional errant saccades. This feature-related modulation occurred independently from the saccade goal and facilitated the process of saccade target selection. We also observed feature-related enhancement in the activity associated with distracters that had been the search target during the previous session. Consistent with recurrent processing, both feature-related neuronal modulations occurred more than 60 ms after the onset of the visually evoked responses, and their near coincidence with the time of saccade target selection suggests that they are integral to this process. These results suggest that SC neuronal activity is shaped by the visual context as dictated by both stimulus-driven and goal-directed signals. Given the close proximity of the SC to the motor circuit, our findings suggest a direct link between perception and action and no need for distinct salience and motor maps.

  16. Economic communication model set

    Science.gov (United States)

    Zvereva, Olga M.; Berg, Dmitry B.

    2017-06-01

    This paper details findings from the research work targeted at economic communications investigation with agent-based models usage. The agent-based model set was engineered to simulate economic communications. Money in the form of internal and external currencies was introduced into the models to support exchanges in communications. Every model, being based on the general concept, has its own peculiarities in algorithm and input data set since it was engineered to solve the specific problem. Several and different origin data sets were used in experiments: theoretic sets were estimated on the basis of static Leontief's equilibrium equation and the real set was constructed on the basis of statistical data. While simulation experiments, communication process was observed in dynamics, and system macroparameters were estimated. This research approved that combination of an agent-based and mathematical model can cause a synergetic effect.

  17. DIMENSIONS AND EFFECTS OF EMOTIONS IN ORGANIZATIONAL SETTINGS

    Directory of Open Access Journals (Sweden)

    Andreea ARMEAN

    2014-12-01

    Full Text Available The emotions and their management in the workplace have become popular topics in the literature as a result of their effects in organizations. With regards to the conceptualization of emotions and their impact within the organizational context, terms such as emotion, affect, and affective state are often used as synonyms by many authors, but there are situations when they have different significance. The meanings associated with these concepts are herein discussed. The affect is present in all the organizational parts, is the root of all its relationships. The emotions influence many organizational dimensions such as decision-making, creativity, teamwork, negotiation, leadership, turnover, and job performance. Another essential construct in this field is emotional labor or the management of emotions. This concept has a special significance in the tertiary sector because it is an important driver of customer satisfaction.

  18. Final report on 'biological effects of tritium as a basis of research and development in nuclear fusion'

    International Nuclear Information System (INIS)

    1987-12-01

    The National Institute of Radiological Sciences, Japan, has undertaken a special study of ''biological effects of tritium as a basis of research and development in nuclear fusion'' over a 5-year period from April 1981 through March 1986. This is a final report, covering incorporation and metabolism of tritium, physical, chemical, and cellular effects of tritium, tritium damage to the mammalian tissue, and human exposure to tritium. The report is organized into five chapters, including ''Study of incorporation of tritium into the living body and its in vivo behavior''; ''Physical and chemical studies for the determination of relative biological effectiveness''; ''Analytical study on biological effects of tritium in cultured mammalian cells''; ''Study of tritium effects on the mammalian tissue, germ cells, and cell transformation''; and ''Changes in the hemopoietic stem cells and lymphocyte subsets in humans after exposure to some internal emitters''. (Namekawa, K.)

  19. The Effect of Training Data Set Composition on the Performance of a Neural Image Caption Generator

    Science.gov (United States)

    2017-09-01

    REPORT TYPE Technical Report 3. DATES COVERED (From - To) 4. TITLE AND SUBTITLE The Effect of Training Data Set Composition on the Performance of a...ARL-TR-8124 ● SEP 2017 US Army Research Laboratory The Effect of Training Data Set Composition on the Performance of a Neural...Laboratory The Effect of Training Data Set Composition on the Performance of a Neural Image Caption Generator by Abigail Wilson Montgomery Blair

  20. Microscopic study of the α-16O interaction on the basis of the realistic effective interaction

    International Nuclear Information System (INIS)

    Yamaguchi, Shinichiro; Horiuchi, Hisashi; Yabana, Kazuhiro.

    1989-01-01

    We calculate the α- 16 O complex potential by the totally microscopic method where we use the many-body theory taking into account the Pauli principle explicitly and the realistic effective interactions. The comparison of the theoretical inter-nucleus potential with the phenomenological 'unique' optical potential is performed. (author)

  1. Pharmacokinetic basis of the neuromuscular blocking effects of vecuronium bromide; a study in animals and man

    NARCIS (Netherlands)

    Bencini, Anthony F.

    1986-01-01

    De proeven in dieren dienden om zowel het algemene farmacokinetische gedrag en het spierverslappende effect van vecuronium te karakteriseren alsmede om de functie van de lever in de verdelinge en eliminatie van vecuronium nauwkeuriger te definiëren. Het is echter bekend dat zowel de effecten als de

  2. The molecular basis of simple relationships between exposure concentration and toxic effects with time.

    Science.gov (United States)

    Tennekes, Henk A; Sánchez-Bayo, Francisco

    2013-07-05

    Understanding the toxicity of chemicals to organisms requires considering the molecular mechanisms involved as well as the relationships between exposure concentration and toxic effects with time. Our current knowledge about such relationships is mainly explained from a toxicodynamic and toxicokinetic perspective. This paper re-introduces an old approach that takes into account the biochemical mode of action and their resulting biological effects over time of exposure. Empirical evidence demonstrates that the Druckrey-Küpfmüller toxicity model, which was validated for chemical carcinogens in the early 1960s, is also applicable to a wide range of toxic compounds in ecotoxicology. According to this model, the character of a poison is primarily determined by the reversibility of critical receptor binding. Chemicals showing irreversible or slowly reversible binding to specific receptors will produce cumulative effects with time of exposure, and whenever the effects are also irreversible (e.g. death) they are reinforced over time; these chemicals have time-cumulative toxicity. Compounds having non-specific receptor binding, or involving slowly reversible binding to some receptors that do not contribute to toxicity, may also be time-dependent; however, their effects depend primarily on the exposure concentration, with time playing a minor role. Consequently, the mechanism of toxic action has important implications for risk assessment. Traditional risk approaches cannot predict the impacts of toxicants with time-cumulative toxicity in the environment. New assessment procedures are needed to evaluate the risk that the latter chemicals pose on humans and the environment. An example is shown to explain how the risk of time-dependent toxicants is underestimated when using current risk assessment protocols. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

  3. [EVALUATION OF THE EFFECTIVENESS OF ADDITIONAL PROFESSIONAL EDUCATION ON THE BASIS OF HEALTH CARE FACILITY].

    Science.gov (United States)

    Bohomaz, V M; Rymarenko, P V

    2014-01-01

    In this study we tested methods of facility learning of health care workers as part of a modern model of quality management of medical services. The statistical and qualitative analysis of the effectiveness of additional training in emergency medical care at the health facility using an adapted curriculum and special mannequins. Under the guidance of a certified instructor focus group of 53 doctors and junior medical specialists studied 22 hours. According to a survey of employees trained their level of selfassessment of knowledge and skills sigificantly increased. Also significantly increased the proportion of correct answers in a formalized testing both categories of workers. Using androgological learning model, mannequins simulators and training in small groups at work create the most favorable conditions for effective individual and group practical skills of emergency medicine.

  4. Rosetta: an operator basis translator for standard model effective field theory

    Energy Technology Data Exchange (ETDEWEB)

    Falkowski, Adam [Laboratoire de Physique Théorique, Bat. 210, Université Paris-Sud, 91405, Orsay (France); Fuks, Benjamin [Département Recherches Subatomiques, Institut Pluridisciplinaire Hubert Curien, Université de Strasbourg/CNRS-IN2P3, 23 rue du Loess, 67037, Strasbourg (France); Mawatari, Kentarou [Theoretische Natuurkunde and IIHE/ELEM, Vrije Universiteit Brussel, and International Solvay Institutes, Pleinlaan 2, 1050, Brussels (Belgium); Mimasu, Ken, E-mail: k.mimasu@sussex.ac.uk [Department of Physics and Astronomy, University of Sussex, BN1 9QH, Brighton (United Kingdom); Riva, Francesco [CERN, Theory Division, 1211, Geneva (Switzerland); Sanz, Verónica [Department of Physics and Astronomy, University of Sussex, BN1 9QH, Brighton (United Kingdom)

    2015-12-10

    We introduce Rosetta, a program allowing for the translation between different bases of effective field theory operators. We present the main functions of the program and provide an example of usage. One of the Lagrangians which Rosetta can translate into has been implemented into FeynRules, which allows Rosetta to be interfaced into various high-energy physics programs such as Monte Carlo event generators. In addition to popular bases choices, such as the Warsaw and Strongly Interacting Light Higgs bases already implemented in the program, we also detail how to add new operator bases into the Rosetta package. In this way, phenomenological studies using an effective field theory framework can be straightforwardly performed.

  5. Rosetta: an operator basis translator for standard model effective field theory

    Energy Technology Data Exchange (ETDEWEB)

    Falkowski, Adam [Universite Paris-Sud, Laboratoire de Physique Theorique, Bat. 210, Orsay (France); Fuks, Benjamin [Universite de Strasbourg/CNRS-IN2P3, Departement Recherches Subatomiques, Institut Pluridisciplinaire Hubert Curien, Strasbourg (France); Mawatari, Kentarou [Theoretische Natuurkunde and IIHE/ELEM, Vrije Universiteit Brussel, and International Solvay Institutes, Brussels (Belgium); Mimasu, Ken; Sanz, Veronica [University of Sussex, Department of Physics and Astronomy, Brighton (United Kingdom); Riva, Francesco [CERN, Theory Division, Geneva (Switzerland)

    2015-12-15

    We introduce Rosetta, a program allowing for the translation between different bases of effective field theory operators. We present the main functions of the program and provide an example of usage. One of the Lagrangians which Rosetta can translate into has been implemented into FeynRules, which allows Rosetta to be interfaced into various high-energy physics programs such as Monte Carlo event generators. In addition to popular bases choices, such as the Warsaw and Strongly Interacting Light Higgs bases already implemented in the program, we also detail how to add new operator bases into the Rosetta package. In this way, phenomenological studies using an effective field theory framework can be straightforwardly performed. (orig.)

  6. Molecular basis for the mutagenic and lethal effects of ultraviolet irradiation. Progress report

    International Nuclear Information System (INIS)

    1977-01-01

    Pathways of DNA repair in bacteria and mammalian cells. Progress is reported on the following studies: genetic control of incision and excision in Escherichia coli; effects of binding proteins on the repair process in vitro; location of endonuclease - uv-irradiated DNA complexes; identification of eukaryotic repair mechanisms; nuclear complementation in HeLa cells; enzyme isolation from repair syndrome skin fibroblasts; and expression of the E. coli - SV40 hybrid DNA

  7. Introduction to the molecular basis of cancer metabolism and the Warburg effect.

    Science.gov (United States)

    Ngo, Darleen C; Ververis, Katherine; Tortorella, Stephanie M; Karagiannis, Tom C

    2015-04-01

    In differentiated normal cells, the conventional route of glucose metabolism involves glycolysis, followed by the citric acid cycle and electron transport chain to generate usable energy in the form of adenosine triphosphate (ATP). This occurs in the presence of oxygen. In hypoxic conditions, normal cells undergo anaerobic glycolysis to yield significantly less energy producing lactate as a product. As first highlighted in the 1920s by Otto Warburg, the metabolism exhibited by tumor cells involves an increased rate of aerobic glycolysis, known as the Warburg effect. In aerobic glycolysis, pyruvate molecules yielded from glycolysis are converted into fewer molecules of ATP even in the presence of oxygen. Evidence indicates that the reasons as to why tumor cells undergo aerobic glycolysis include: (1) the shift in priority to accumulate biomass rather than energy production, (2) the evasion of apoptosis as fewer reactive oxygen species are released by the mitochondria and (3) the production of lactate to further fuel growth of tumors. In this mini-review we discuss emerging molecular aspects of cancer metabolism and the Warburg effect. Aspects of the Warburg effect are analyzed in the context of the established hallmarks of cancer including the role of oncogenes and tumor suppressor genes.

  8. Effective development of the entities on the basis of forecasting of financial and economic activities

    Directory of Open Access Journals (Sweden)

    I. I. Shanin

    2017-01-01

    Full Text Available In article, the questions connected with approach on effective development of industrial enterprises on the example of the furniture entities are considered. Effective development of the entities is directed to cost reduction in case of production and implementation of products, for improvement of indicators of financial and economic activities. The research is conducted on the example of the furniture entities of the Voronezh region and Krasnodar Krai. Any entity constantly uses these or those resources connected with material, labor and finance costs. All resources, which are consumed during a certain production cycle, create a cost budget or the expense plan of the entity, which are the most important economic indicators of activities of any entity. Not always at the entities the attention is properly paid to forecasting of production expenses for a further stage of functioning. Most the entities will organize the activities in such a way that current plans pass from year to year, and at the same time the alternative ways directed to cost reduction in case of production and further sales of products aren't considered. Any entity needs forecasting and planning of costs for the following production stages, for the purposes of innovative development and effective functioning of productive activity of the entity. First, it is necessary for assessment of opportunities when financing productive activity and for further scheduling of expenses, directed to cost reduction and cost reallocation. Having analysed activities of the entities and having studied accounting (financial records, it is revealed that at the entities in 2015 in comparison with 2014, there was a decrease in outputs, but at the same time, the loss is observed. Based on the carried-out analysis, on the example of financial and economic activities of JSC GRAFSKOYE and JSC GKMF, conclusions are drawn, cost reduction allowances in case of production are revealed, and recommendations in

  9. The physiological basis of the effects of intermittent theta burst stimulation of the human motor cortex.

    Science.gov (United States)

    Di Lazzaro, V; Pilato, F; Dileone, M; Profice, P; Oliviero, A; Mazzone, P; Insola, A; Ranieri, F; Meglio, M; Tonali, P A; Rothwell, J C

    2008-08-15

    Theta burst stimulation (TBS) is a form of repetitive transcranial magnetic stimulation (TMS). When applied to motor cortex it leads to after-effects on corticospinal and corticocortical excitability that may reflect LTP/LTD-like synaptic effects. An inhibitory form of TBS (continuous, cTBS) suppresses MEPs, and spinal epidural recordings show this is due to suppression of the I1 volley evoked by TMS. Here we investigate whether the excitatory form of TBS (intermittent, iTBS) affects the same I-wave circuitry. We recorded corticospinal volleys evoked by single pulse TMS of the motor cortex before and after iTBS in three conscious patients who had an electrode implanted in the cervical epidural space for the control of pain. As in healthy subjects, iTBS increased MEPs, and this was accompanied by a significant increase in the amplitude of later I-waves, but not the I1 wave. In two of the patients we tested the excitability of the contralateral cortex and found a significant suppression of the late I-waves. The extent of the changes varied between the three patients, as did their age. To investigate whether age might be a significant contributor to the variability we examined the effect of iTBS on MEPs in 18 healthy subjects. iTBS facilitated MEPs evoked by TMS of the conditioned hemisphere and suppressed MEPs evoked by stimulation of the contralateral hemisphere. There was a slight but non-significant decline in MEP facilitation with age, suggesting that interindividual variability was more important than age in explaining our data. In a subgroup of 10 subjects we found that iTBS had no effect on the duration of the ipsilateral silent period suggesting that the reduction in contralateral MEPs was not due to an increase in ongoing transcallosal inhibition. In conclusion, iTBS affects the excitability of excitatory synaptic inputs to pyramidal tract neurones that are recruited by a TMS pulse, both in the stimulated hemisphere and in the contralateral hemisphere

  10. Human suffering effects of nuclear tests at Semipalatinsk, Kazakhstan. Established on the basis of questionnaire surveys

    International Nuclear Information System (INIS)

    Kawano, Noriyuki; Hirabayashi, Kyoko; Taooka, Yasuyuki; Hiraoka, Takashi; Hoshi, Masaharu; Matsuo, Masatsugu; Apsalikov, K.N.; Moldagaliev, T.

    2006-01-01

    The main objective of the present paper is to explore the effects of radiation exposure on the inhabitants near the Semipalatinsk Nuclear Tests Site (SNTS), Kazakhstan. Our research team of the Research Institute for Radiation Biology and Medicine, Hiroshima University, started in 2002 to conduct a field research study using questionnaire surveys. The present paper attempts to clarify health effects and mental problems on the inhabitants by using our questionnaire surveys. Among the responses to our survey, the present paper focuses upon responses to the questions concerning their health and mental problems. The data in Semipalatinsk have been compared with the results obtained in a similar survey conducted by Hiroshima and Nagasaki cities. The results show: 33% of the residents replied that they felt bad or had very bad health conditions. 70% of the residents strongly recognized a causal relationship between their bad health conditions and the nuclear tests. The diseases that over 30% of respondents possessed are arthralgia/lower back pain/arthritis, high-blood pressure, heart disease and digestive system disease. Acute radiation injuries from 1949 to 1962 that over 20% of respondents experienced were headaches and general malaise. Concerning their mental condition, 22% of respondents felt easily frustrated and agitated and 21% experienced nightmare. (author)

  11. Pediatric Emergency Care Applied Research Network head injuryprediction rules: on the basis of cost and effectiveness

    Science.gov (United States)

    Gökharman, Fatma Dilek; Aydın, Sonay; Fatihoğlu, Erdem; Koşar, Pınar Nercis

    2017-12-19

    Background/aim: Head injuries are commonly seen in the pediatric population. Noncontrast enhanced cranial CT is the method of choice to detect possible traumatic brain injury (TBI). Concerns about ionizing radiation exposure make the evaluation more challenging. The aim of this study was to evaluate the effectiveness of the Pediatric Emergency Care Applied Research Network (PECARN) rules in predicting clinically important TBI and to determine the amount of medical resource waste and unnecessary radiation exposure.Materials and methods: This retrospective study included 1041 pediatric patients presented to the emergency department. The patients were divided into subgroups of "appropriate for cranial CT", "not appropriate for cranial CT" and "cranial CT/observation of patient; both are appropriate". To determine the effectiveness of the PECARN rules, data were analyzed according to the presence of pathological findings Results: "Appropriate for cranial CT" results can predict pathology presence 118,056-fold compared to the "not appropriate for cranial CT" results. With "cranial CT/observation of patient; both are appropriate" results, pathology presence was predicted 11,457-fold compared to "not appropriate for cranial CT" results.Conclusion: PECARN rules can predict pathology presence successfully in pediatric TBI. Using PECARN can decrease resource waste and exposure to ionizing radiation.

  12. A positron emission tomography study of the neural basis of informational and energetic masking effects in speech perception

    Science.gov (United States)

    Scott, Sophie K.; Rosen, Stuart; Wickham, Lindsay; Wise, Richard J. S.

    2004-02-01

    Positron emission tomography (PET) was used to investigate the neural basis of the comprehension of speech in unmodulated noise (``energetic'' masking, dominated by effects at the auditory periphery), and when presented with another speaker (``informational'' masking, dominated by more central effects). Each type of signal was presented at four different signal-to-noise ratios (SNRs) (+3, 0, -3, -6 dB for the speech-in-speech, +6, +3, 0, -3 dB for the speech-in-noise), with listeners instructed to listen for meaning to the target speaker. Consistent with behavioral studies, there was SNR-dependent activation associated with the comprehension of speech in noise, with no SNR-dependent activity for the comprehension of speech-in-speech (at low or negative SNRs). There was, in addition, activation in bilateral superior temporal gyri which was associated with the informational masking condition. The extent to which this activation of classical ``speech'' areas of the temporal lobes might delineate the neural basis of the informational masking is considered, as is the relationship of these findings to the interfering effects of unattended speech and sound on more explicit working memory tasks. This study is a novel demonstration of candidate neural systems involved in the perception of speech in noisy environments, and of the processing of multiple speakers in the dorso-lateral temporal lobes.

  13. Effective basis for modelling outlines of envelopes generated by motion of surfaces of revolution

    International Nuclear Information System (INIS)

    Turlapov, V.E.; Yakunin, V.I.

    1994-01-01

    This paper considers effective solutions of problems on parallel processing of envelopes generated by three-dimensional movement of surfaces of revolution. In general, determining the points outlining the envelope corresponding to concrete values for motion parameters reduces to numerical solution of nonlinear equations in generatrix parameters. For surfaces of revolution whose generatrix is a circular arc, this problem reduces to solution of a fourth-degree algebraic equation. It is shown that an envelope outline can be specified in the form of an explicit function of the motion parameters for any motion if the generatrix of the surface of revolution is a strait line, and, for motion with a fixed point or a fixed axis for the surface of revolution, if the generatrix is a conic section, spline, or a number of other curves

  14. Defining the Effects of Television on the Body Image on the basis of Adolescents’ Opinions

    Directory of Open Access Journals (Sweden)

    Berrin Dinç

    2010-10-01

    Full Text Available This study aimed to determine the effects of television on the body images of the adolescents at high school. In the study, mixed method was used. Out of 1222 high school students, who completed the “Scale of Satisfaction from Body Parts and Features”, 36 students participated in the study according to their scores from this scale. Qualitative data of the study was collected through semi-structured interviews and the interview data was analyzed descriptively. The results of the study revealed that the majority of the adolescents were satisfied with their bodies, yet the males reported more satisfaction than the females. Furthermore, it was seen that the adolescents emulated the ideal body types and features on television that they wanted to have or they did not have and they sometimes tried to resemble these. Moreover, it was determined that most of the adolescents compared themselves with the ideal body images on TV and they sometimes experienced disappointment and pessimism.

  15. Defining the Effects of Television on the Body Image on the basis of Adolescents’ Opinions

    Directory of Open Access Journals (Sweden)

    Berrin Dinç

    2010-02-01

    Full Text Available This study aimed to determine the effects of television on the body images of the adolescents at high school. In the study, mixed method was used. Out of 1222 high school students, who completed the “Scale of Satisfaction from Body Parts and Features”, 36 students participated in the study according to their scores from this scale. Qualitative data of the study was collected through semi-structured interviews and the interview data was analyzed descriptively. The results of the study revealed that the majority of the adolescents were satisfied with their bodies, yet the males reported more satisfaction than the females. Furthermore, it was seen that the adolescents emulated the ideal body types and features on television that they wanted to have or they did not have and they sometimes tried to resemble these. Moreover, it was determined that most of the adolescents compared themselves with the ideal body images on TV and they sometimes experienced disappointment and pessimism

  16. Endocannabinoid system and psychiatry: in search of a neurobiological basis for detrimental and potential therapeutic effects

    Directory of Open Access Journals (Sweden)

    Eva M Marco

    2011-10-01

    Full Text Available Public concern on mental health has noticeably increased given the high prevalence of neuropsychiatric disorders. Cognition and emotionality are the most affected functions in neuropsychiatric disorders, i.e. anxiety disorders, depression and schizophrenia. In this review, most relevant literature on the role of the endocannabinoid (eCB system in neuropsychiatric disorders will be presented. Evidence from clinical and animal studies is provided for the participation of CB1 and CB2 receptors (CB1R and CB2R in the above mentioned neuropsychiatric disorders. CBRs are crucial in some of the emotional and cognitive impairments reported, although more research is required to understand the specific role of the eCB system in neuropsychiatric disorders. Cannabidiol (CBD, the main non-psychotropic component of the Cannabis sativa plant, has shown therapeutic potential in several neuropsychiatric disorders. Although further studies are needed, recent studies indicate that CBD therapeutic effects may partially depend on facilitation of eCB-mediated neurotransmission. Last but not least, this review includes recent findings on the role of the eCB system in eating disorders. A deregulation of the eCB system has been proposed to be in the bases of several neuropsychiatric disorders, including eating disorders. Cannabis consumption has been related to the appearance of psychotic symptoms and schizophrenia. In contrast, the pharmacological manipulation of this eCB system has been proposed as a potential strategy for the treatment of anxiety disorders, depression, and anorexia nervosa. In conclusion, the eCB system plays a critical role in psychiatry; however, detrimental consequences of manipulating this endogenous system cannot be underestimated over the potential and promising perspectives of its therapeutic manipulation.

  17. BWR NSSS design basis documentation

    International Nuclear Information System (INIS)

    Vij, R.S.; Bates, R.E.

    2004-01-01

    programs that GE has participated in and describes the different options and approaches that have been used by various utilities in their design basis programs. Some of these variations deal with the scope and depth of coverage of the information, while others are related to the process (how the work is done). Both of these topics can have a significant effect on the program cost. Some insight into these effects is provided. The final section of the paper presents a set of lessons learned and a recommendation for an optimum approach to a design basis information program. The lessons learned reflect the knowledge that GE has gained by participating in design basis programs with nineteen domestic and international BWR owner/operators. The optimum approach described in this paper is GE's attempt to define a set of information and a work process for a utility/GE NSSS Design Basis Information program that will maximize the cost effectiveness of the program for the utility. (author)

  18. Protein Tyrosine Nitration: Biochemical Mechanisms and Structural Basis of its Functional Effects

    Science.gov (United States)

    Radi, Rafael

    2012-01-01

    , immunochemical and proteomic-based studies indicate that protein tyrosine nitration is a selective process in vitro and in vivo, preferentially directed to a subset of proteins, and within those proteins, typically one or two tyrosine residues are site-specifically modified. The nature and site(s) of formation of the proximal oxidizing/nitrating species, the physico-chemical characteristics of the local microenvironment and also structural features of the protein account for part of this selectivity. Then, how this relatively subtle chemical modification in one tyrosine residue can sometimes cause dramatic changes in protein activity has remained elusive. Herein, I will analyze recent structural biology data of two pure and homogenously nitrated mitochondrial proteins (i.e. cytochrome c and MnSOD) to illustrate regio-selectivity and structural effects of tyrosine nitration, and subsequent impact in protein loss- or even gain-of-function. PMID:23157446

  19. Perceptions of Eighth Graders Concerning the Aim, Effectiveness, and Scientific Basis of Pseudoscience: the Case of Crystal Healing

    Science.gov (United States)

    Metin, Duygu; Cakiroglu, Jale; Leblebicioglu, Gulsen

    2017-12-01

    Practices such as astrology or crystal healing can be defined as pseudoscience. Against pseudoscience, one of the major responsibilities of science education must be to develop science-literate individuals who are able to understand what science is, how science is undertaken, how scientific knowledge is constructed, and how it is justified, then they will be able to determine whether a claim is valid and be alert to practices which fall outside the realms of science, especially those in the area of pseudoscience. For this reason, the ability of recognizing flawed process and claims of pseudoscience is referred to one of the crucial parts of science literacy. The present study aimed to uncover middle school students' understanding of the inherent aim of pseudoscientists and pseudoscientific applications related to crystals and to reveal their judgments and justifications regarding the effectiveness and scientific basis of these applications. The present study was qualitative in nature. The results of the study showed that the students were very gullible about the aim, effectiveness, and scientific basis of pseudoscientific practices and in particular the use of crystals. Furthermore, similar to pseudoscientists, the students generally used weak reasoning to evaluate the presented claims and research designs about crystals and crystal healing.

  20. Similar hypotensive effects of combined aerobic and resistance exercise with 1 set versus 3 sets in women with metabolic syndrome.

    Science.gov (United States)

    Tibana, Ramires A; Nascimento, Dahan da C; de Sousa, Nuno M F; de Almeida, Jeeser A; Moraes, Milton R; Durigan, João Luiz Quagliotti; Collier, Scott R; Prestes, Jonato

    2015-11-01

    The aim of the present study was to compare the response of systolic blood pressure (SBP), mean blood pressure (MBP) and diastolic blood pressure (DBP) following combined training with 1 set or with 3 sets of resistance exercise (RE). Sixteen women with metabolic syndrome (MetS) were randomly assigned to perform two combined exercise protocols and a control session (CON): 1-set, 30 min of aerobic exercise (AE) at 65-70% of reserve heart rate and 1 set of 8-12 repetitions at 80% of 10-RM in six resistance exercises; 3-sets, same protocol but with 3 sets; and CON, 30 min of seated rest. The SBP, MBP and DBP were measured before and every 15 min during 90 min following the experimental sessions. The SBP displayed a decrease (P ≤ 0.05) during the 90 min following the RE session with 1-set and 3-set, while MBP was decreased (P ≤ 0.05) up to 75 min after 1-set and up to 30 min after the 3-set exercise session compared with pre-intervention values. There was a decrease in DBP only for the greatest individual decrease following 1-set (-6.1 mmHg) and 3-set (-4.9 mmHg) combined exercise sessions, without differences between them. The rate-pressure product and heart rate remained significantly higher (P ≤ 0.05) 75 min and 90 min after the combined exercise session with 1- and 3-sets compared with the CON, respectively. In conclusion, a low-volume RE combined with AE resulted in similar decrease of SBP when compared with RE with 3-sets in women with MetS, which could be beneficial in situations of limited time. © 2014 Scandinavian Society of Clinical Physiology and Nuclear Medicine. Published by John Wiley & Sons Ltd.

  1. Information overload or search-amplified risk? Set size and order effects on decisions from experience.

    Science.gov (United States)

    Hills, Thomas T; Noguchi, Takao; Gibbert, Michael

    2013-10-01

    How do changes in choice-set size influence information search and subsequent decisions? Moreover, does information overload influence information processing with larger choice sets? We investigated these questions by letting people freely explore sets of gambles before choosing one of them, with the choice sets either increasing or decreasing in number for each participant (from two to 32 gambles). Set size influenced information search, with participants taking more samples overall, but sampling a smaller proportion of gambles and taking fewer samples per gamble, when set sizes were larger. The order of choice sets also influenced search, with participants sampling from more gambles and taking more samples overall if they started with smaller as opposed to larger choice sets. Inconsistent with information overload, information processing appeared consistent across set sizes and choice order conditions, reliably favoring gambles with higher sample means. Despite the lack of evidence for information overload, changes in information search did lead to systematic changes in choice: People who started with smaller choice sets were more likely to choose gambles with the highest expected values, but only for small set sizes. For large set sizes, the increase in total samples increased the likelihood of encountering rare events at the same time that the reduction in samples per gamble amplified the effect of these rare events when they occurred-what we call search-amplified risk. This led to riskier choices for individuals whose choices most closely followed the sample mean.

  2. Physical basis of the effect of hemoglobin on the 31P NMR chemical shifts of various phosphoryl compounds

    International Nuclear Information System (INIS)

    Kirk, K.; Kuchel, P.W.

    1988-01-01

    The marked difference between the intra- and extracellular 31 P NMR chemical shifts of various phosphoryl compounds when added to a red cell suspension may be largely understood in terms of the effects of hemoglobin on the 31 P NMR chemical shifts. The presence of [oxy- or (carbonmonoxy)-] hemoglobin inside the red cell causes the bulk magnetic susceptibility of the cell cytoplasm to be significantly less than that of the external solution. This difference is sufficient to account for the difference in the intra- and extracellular chemical shifts of the two phosphate esters trimethyl phosphate and triethyl phosphate. However, in the case of the compounds dimethyl methylphosphonate, diethyl methylphosphonate, and trimethylphosphine oxide as well as the hypophosphite, phenylphosphinate, and diphenylphosphinate ions, hemoglobin exerts an additional, much larger, effect, causing the 31 P NMR resonances to shift to lower frequency in a manner that cannot be accounted for in terms of magnetic susceptibility. Lysozyme is a protein structurally unrelated to hemoglobin and was shown to cause similar shifts to lower frequency of the resonances of these six compounds; this suggests that the mechanism may involve a property of proteins in general and not a specific property of hemoglobin. The effect of different solvents on the chemical shifts of the eight phosphoryl compounds provided an insight into the possible physical basis of the effect. It is proposed that, in addition to magnetic susceptibility effects, hemoglobin exerts its influence on phosphoryl chemical shifts by disrupting the hydrogen bonding of the phosphoryl group to solvent water

  3. Effectiveness of health tourism application as the basis of health related recreational technology in primary school pupils’ physical education

    Directory of Open Access Journals (Sweden)

    V.O. Kashuba

    2016-04-01

    Full Text Available Purpose: to search effective methods of health tourism application in physical education of primary school age pupils. Матеріал: in the research 40 children participated, who were divided into control (9 boys and 11 girls and experimental (10 boys and 10 girls groups. We registered physical fitness, physical health, adaptation-reserve potentials and psychological state of primary school pupils. Results: specificities of health tourism means’ application as the basis of health-related recreational technology were determined. We found improvement of children’s health by 10%. Besides, we observed prevailing improvement of organism’s resistance to environmental unfavorable factors and indicators of psycho-emotional state. Conclusions: application of health tourism means increases organism’s functional potentials, physical health and psycho-emotional state of schoolchildren.

  4. Some potentialities of instrumental implementation of quantitative phase analysis techniques for ferromagnetic materials on the basis of Moessbauer effect

    International Nuclear Information System (INIS)

    Danilov, G.I.; Mamikonyan, S.V.; Shlokov, G.N.

    1973-01-01

    In the article the results of work are presented on instrument development for quantitative phase analysis of ferromagnetic materials on the basis of using Moessbauer effect. Analysis of the defined ferromagnetic phase content in sample is carried out by spectrum band intensity of this phase, brought in paramagnetic state. Tyrical structural scheme of instrument model is presented, intended for control of degree of ferritization of ferrite compositions in the process of low temperature baking. Advantages of the proposed method and possibilities of increasing accuracy and sensitivity of particular instruments schemes are discussed. Advantages of using resonance detectors in the proposed method are shown. Sources, detectors and measurement schemes considered, allowed to use proposed quantitative phase analysis method for analysis of ferrite compositions by 40-65% of its possibilities

  5. The Effects of Graphic Feedback, Goal-Setting, and Manager Praise on Customer Service Behaviors

    Science.gov (United States)

    Loewy, Shannon; Bailey, Jon

    2007-01-01

    The current study used a multiple baseline design to investigate the effects of graphic feedback, goal setting, and manager praise on customer service behaviors in a large retail setting. Direct observation of customer greeting, eye contact, and smiling was used to collect data. After baseline data were collected feedback graphs were posted twice…

  6. Effects of Group Size on Students Mathematics Achievement in Small Group Settings

    Science.gov (United States)

    Enu, Justice; Danso, Paul Amoah; Awortwe, Peter K.

    2015-01-01

    An ideal group size is hard to obtain in small group settings; hence there are groups with more members than others. The purpose of the study was to find out whether group size has any effects on students' mathematics achievement in small group settings. Two third year classes of the 2011/2012 academic year were selected from two schools in the…

  7. Effects of Animation on Naming and Identification across Two Graphic Symbol Sets Representing Verbs and Prepositions

    Science.gov (United States)

    Schlosser, Ralf W.; Koul, Rajinder; Shane, Howard; Sorce, James; Brock, Kristofer; Harmon, Ashley; Moerlein, Dorothy; Hearn, Emilia

    2014-01-01

    Purpose: The effects of animation on naming and identification of graphic symbols for verbs and prepositions were studied in 2 graphic symbol sets in preschoolers. Method: Using a 2 × 2 × 2 × 3 completely randomized block design, preschoolers across three age groups were randomly assigned to combinations of symbol set (Autism Language Program…

  8. EFFECT OF SETTING THE PARAMETERS OF FLAME WEEDER ON WEED CONTROL EFFECTIVENESS

    Directory of Open Access Journals (Sweden)

    Miroslav Mojžiš

    2013-12-01

    Full Text Available Unconventional ways of growing plants, when we return to non-chemical methods of controlling weeds, require new weed control methods. One of the few physical methods, which found wider application in practice, is a flame weeder with heat burners based on the use of gas (LPG. However, the process of practical use of this flame weeder has a number of factors that positively or negatively affect the effectiveness of weed control. A precise setting of flame weeders is influenced, for example by weed species, weed growth stage, weather, type of crop grown, but also heat transmission and heat absorption by plant. Many variables that enter into the process must be eliminated for their negative impacts on achieving the best results in fighting against weeds. In this paper, we have focused on naming these parameters, on field trials that confirm the justification of the precise setting of parameters, and recommendations for practice to achieve a higher efficiency of thermal weed control.

  9. Recognizing potential barriers to setting and achieving effective rehabilitation goals for patients with persistent pain.

    Science.gov (United States)

    Schmidt, Stephen G

    2016-07-01

    Although the process of goal setting in rehabilitation of individuals with persistent pain is considered a fundamental and requisite skill, it is frequently reported as a challenging element of clinical practice. Factors which may contribute to the complexity of goal setting include the potential for unrecognized shifts in cognitive function, psychological comorbidities, and the social context of both providers and patients. This review aims to describe factors which may confound the process of setting and achieving collaborative rehabilitation goals using a biopsychosocial framework and to provide recommendations to enhance goal setting effectiveness.

  10. Life cycle assessment of genetically modified products as a basis for a comprehensive assessment of possible environmental effects

    International Nuclear Information System (INIS)

    Kloepffer, W.; Renner, I.; Schmidt, E.; Tappeser, B.; Gensch, C.O.; Gaugitsch, H.

    2001-01-01

    In the preceding project 'Life Cycle Assessment of genetically modified products as a basis for a comprehensive assessment of possible environmental effects' for the first time the risks of deliberate release of genetically modified organisms (GMOs) into the environment have been taken into account in a Life Cycle Assessment (LCA). This was performed by a risk assessment in addition to a quantitative impact assessment. As from a methodological perspective this was not satisfactory, the Federal Environment Agency commissioned the C.A.U. GmbH and the Institute of Applied Ecology Freiburg to further develop the impact assessment methodology for the risks of GMOs. Any further development of the methodology of impact assessment in LCAs has to be performed on the basis of the standard EN/ISO 14042. There are 2 options for taking into account risks of deliberate release of GMOs: 1. allocation of the potential effects resulting from the genetic modification on human beings and the environment to existing categories of the impact assessment and attempt to quantify within those existing methods of characterization; 2. development of a new category, e.g. 'effects of genetically modified crop plants'. In order to asses the possibilities under option 1 various models of characterization within the categories human toxicity, ecotoxicity and land use (appropriation of environmental space) have been analyzed. The risks of GMOs identified and dealt with in the preceding study were allocated to these categories. It seemed to be impossible to integrate the risks in existing models of characterization for human toxicity and ecotoxicity, as these are based on exposure and impact factors. The development of a factor for exposure seems possible for GMOs, however a suitable impact factor is not possible to generate. In addition it was analyzed if in other impact categories which are difficult to quantify any solutions for operationalization exist. This does not seem to be the case. As a

  11. The effect of skeletal pattern on determining articulator settings for prosthodontic rehabilitation: an in vivo study.

    LENUS (Irish Health Repository)

    Canning, Tom

    2011-01-01

    During extensive prosthodontic treatment, the use of an accurately adjusted articulator is recommended to simulate mandibular movements. This clinical study was undertaken to assess any possible effect of the underlying skeletal pattern on programming articulator settings.

  12. Studying the Physical Basis of Global Warming: Thermal Effects of the Interaction between Radiation and Matter and Greenhouse Effect

    Science.gov (United States)

    Besson, Ugo; De Ambrosis, Anna; Mascheretti, Paolo

    2010-01-01

    We present a teaching module dealing with the thermal effects of interaction between radiation and matter, the infrared emission of bodies and the greenhouse effect devoted to university level and teacher education. The module stresses the dependence of the optical properties of materials (transparency, absorptivity and emissivity) on radiation…

  13. Studying the physical basis of global warming: thermal effects of the interaction between radiation and matter and greenhouse effect

    International Nuclear Information System (INIS)

    Besson, Ugo; De Ambrosis, Anna; Mascheretti, Paolo

    2010-01-01

    We present a teaching module dealing with the thermal effects of interaction between radiation and matter, the infrared emission of bodies and the greenhouse effect devoted to university level and teacher education. The module stresses the dependence of the optical properties of materials (transparency, absorptivity and emissivity) on radiation frequency, as a result of interaction between matter and radiation. Multiple experiences are suggested to favour a progressive construction of knowledge on the physical aspects necessary to understand the greenhouse effect and global warming. Some results obtained with university students are briefly reported.

  14. Studying the physical basis of global warming: thermal effects of the interaction between radiation and matter and greenhouse effect

    Energy Technology Data Exchange (ETDEWEB)

    Besson, Ugo; De Ambrosis, Anna; Mascheretti, Paolo [Department of Physics ' A Volta' , University of Pavia, Via A Bassi 6, 27100 Pavia (Italy)], E-mail: ugo.besson@unipv.it, E-mail: anna.deambrosisvigna@unipv.it

    2010-03-15

    We present a teaching module dealing with the thermal effects of interaction between radiation and matter, the infrared emission of bodies and the greenhouse effect devoted to university level and teacher education. The module stresses the dependence of the optical properties of materials (transparency, absorptivity and emissivity) on radiation frequency, as a result of interaction between matter and radiation. Multiple experiences are suggested to favour a progressive construction of knowledge on the physical aspects necessary to understand the greenhouse effect and global warming. Some results obtained with university students are briefly reported.

  15. STRATEGIC ANALYSIS OF THE EFFECTIVE DEVELOPMENT OF INDUSTRIAL ENTERPRISES ON THE BASIS OF THE USE OF “CORPORATE INNOVATION MANAGEMENT CHART”

    Directory of Open Access Journals (Sweden)

    Yuliia Klius

    2017-12-01

    Full Text Available Intensification of innovation activity of enterprises requires a qualitatively new organization of interconnections and interaction between all participants of the innovation process. The spreading of forms of corporate ownership and management in Ukraine has led to the development of corporate governance, whose strategic focus is becoming a top priority in the management of industrial enterprises. The introduction of an effective corporate innovation management system enhances competitiveness and economic efficiency by ensuring due attention to the interests of investors, management, and other participants in corporate relations; financial transparency, the introduction of effective management and control rules. The purpose of the article is to substantiate the use of “corporate innovation management chart” at industrial enterprises in conducting a strategic analysis of their effective development. Methodology. Methodological basis of the work is a set of methods and principles of scientific knowledge, general and special methods and techniques used during the study. The theoretical basis of the research is fundamental positions of the general theory of systems and innovation management, the theory of corporate management, scientific works of domestic and foreign scholars in the field of innovation management and corporate governance. The legal framework of the study is the current legislative and regulatory documents regulating the innovation activity of enterprises and corporate governance. For the achievement of the set purpose during writing of the article, the following methods are used: method of system analysis (for the definition of conditions of functioning of the corporate system of management of innovations; modelling (in the development of a mechanism for managing the effective development of an industrial enterprise with the use of “corporate innovation management chart”; graphic (for a visual representation of stages of

  16. The Lemna minor growth inhibition test as basis to evaluate radiation or radionuclide-induced effects on freshwater plants

    Energy Technology Data Exchange (ETDEWEB)

    Horemans, N.; Van Hees, M.; Van Hoeck, A.; Vandenhove, H. [Belgian Nuclear Research Centre, SCK.CEN, Boeretang 200, 2400 Mol (Belgium)

    2014-07-01

    The setting of radiation protection criteria for wildlife is based on tiered Environmental Risk Assessments (ERA) methods. At various points in such a tiered ERA robust and transparent benchmark values are needed to indicate the levels of exposure that are considered safe to the environment. Although not ideal these benchmark values are today mainly based on laboratory-based experiments in which the toxic effects of radiation or radionuclides to one selected species exposed under standardised growth conditions is studied. As such an eco-toxicity test has been developed for the floating macrophyte Lemna minor that can be used to test the effect of different chemicals in freshwater. Here the use of this test to estimate effects of radiation or radionuclides and its relevance to the environment will be discussed. First single dose response curves are shown that were set up according to the guidelines for gamma, uranium and as a reference also cadmium. According to the guidelines growth inhibition can be calculated on different endpoints like frond number and frond area. The choice of this endpoint seems to be of major importance as dependent on the stressor significant shifts in the EC50 values, the concentration giving 50% effect, were observed. For gamma radiation a recovery experiment was set up in irradiated plants were allowed to grow again for 7 days in control conditions. It was shown that plant growth rate did not catch up with that of the non-irradiated group. On the contrary, plant cultures that showed a growth inhibition above 40% immediately after irradiation completely collapsed during the recovery period indicating no recovery from the gamma induced damage and resulting in a 3-fold lower EC50 value after 7 days recovery. The relevance of these data to the environment will be further discussed. Finally the influence of different cations on the uranium speciation and toxicity are studied. These experiments are the first steps to set up a biotic ligand

  17. Psychology of Agenda-Setting Effects. Mapping the Paths of Information Processing

    Directory of Open Access Journals (Sweden)

    Maxwell McCombs

    2014-01-01

    Full Text Available The concept of Need for Orientation introduced in the early years of agenda-setting research provided a psychological explanation for why agenda-setting effects occur in terms of what individuals bring to the media experience that determines the strength of these effects. Until recently, there had been no significant additions to our knowledge about the psychology of agenda-setting effects. However, the concept of Need for Orientation is only one part of the answer to the question about why agenda setting occurs. Recent research outlines a second way to answer the why question by describing the psychological process through which these effects occur. In this review, we integrate four contemporary studies that explicate dual psychological paths that lead to agenda-setting effects at the first and second levels. We then examine how information preferences and selective exposure can be profitably included in the agenda-setting framework. Complementing these new models of information processing and varying attention to media content and presentation cues, an expanded concept of psychological relevance, motivated reasoning goals (accuracy versus directional goals, and issue publics are discussed.

  18. Word length, set size, and lexical factors: Re-examining what causes the word length effect.

    Science.gov (United States)

    Guitard, Dominic; Gabel, Andrew J; Saint-Aubin, Jean; Surprenant, Aimée M; Neath, Ian

    2018-04-19

    The word length effect, better recall of lists of short (fewer syllables) than long (more syllables) words has been termed a benchmark effect of working memory. Despite this, experiments on the word length effect can yield quite different results depending on set size and stimulus properties. Seven experiments are reported that address these 2 issues. Experiment 1 replicated the finding of a preserved word length effect under concurrent articulation for large stimulus sets, which contrasts with the abolition of the word length effect by concurrent articulation for small stimulus sets. Experiment 2, however, demonstrated that when the short and long words are equated on more dimensions, concurrent articulation abolishes the word length effect for large stimulus sets. Experiment 3 shows a standard word length effect when output time is equated, but Experiments 4-6 show no word length effect when short and long words are equated on increasingly more dimensions that previous demonstrations have overlooked. Finally, Experiment 7 compared recall of a small and large neighborhood words that were equated on all the dimensions used in Experiment 6 (except for those directly related to neighborhood size) and a neighborhood size effect was still observed. We conclude that lexical factors, rather than word length per se, are better predictors of when the word length effect will occur. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

  19. The Effect of the Number of Sets on Power Output for Different Loads

    Science.gov (United States)

    Morales-Artacho, Antonio J.; Padial, Paulino; García-Ramos, Amador; Feriche, Belén

    2015-01-01

    There is much debate concerning the optimal load (OL) for power training. The purpose of this study was to investigate the effect of the number of sets performed for a given load on mean power output (Pmean). Fourteen physically active men performed 3 sets of 3 bench-press repetitions with 30, 40 and 50 kg. The highest mean power value (Pmax) across all loads and Pmean were compared when data were taken from the first set at each absolute load vs. from the best of three sets performed. Pmean increased from the first to the third set (from 5.99 ± 0.81 to 6.16 ± 0.96 W·kg−1, p = 0.017), resulting in a main effect of the set number (p 0.05). Pmax and velocity were significantly affected by the method employed to determine Pmean at each load (p < 0.05). These results show a positive effect of the number of sets per load on Pmean, affecting Pmax, OL and potentially power training prescription. PMID:26240658

  20. The Effect of the Number of Sets on Power Output for Different Loads

    Directory of Open Access Journals (Sweden)

    Morales-Artacho Antonio J.

    2015-06-01

    Full Text Available There is much debate concerning the optimal load (OL for power training. The purpose of this study was to investigate the effect of the number of sets performed for a given load on mean power output (Pmean. Fourteen physically active men performed 3 sets of 3 bench-press repetitions with 30, 40 and 50 kg. The highest mean power value (Pmax across all loads and Pmean were compared when data were taken from the first set at each absolute load vs. from the best of three sets performed. Pmean increased from the first to the third set (from 5.99 ± 0.81 to 6.16 ± 0.96 W·kg−1, p = 0.017, resulting in a main effect of the set number (p 0.05. Pmax and velocity were significantly affected by the method employed to determine Pmean at each load (p < 0.05. These results show a positive effect of the number of sets per load on Pmean, affecting Pmax, OL and potentially power training prescription.

  1. Differential GPS effectiveness in measuring area and perimeter in forested settings

    International Nuclear Information System (INIS)

    Frank, Jereme; Wing, Michael G

    2013-01-01

    This study quantifies area and perimeter measurement errors, traverse times, recording intervals, and overall time and cost effectiveness for using a mapping-grade differential Global Positioning System (GPS) receiver in forested settings. We compared two configurations including one that maximized data collection productivity (position dilution of precision (PDOP) 20, signal to noise ratio (SNR 33), and minimum elevation mask 5°) and a second that involved traditional receiver settings that was designed to improve accuracies (PDOP 6, SNR 39, and minimum elevation mask 15°). We determined that averaging 30 positions and using the settings that maximized productivity was the most time effective combination of recording interval and settings. This combination of recording interval and settings proved slightly more cost effective than other traditional surveying methods such as a laser with digital compass and string box. Average absolute per cent area errors when averaging 30 positions and using maximum settings were 2.6% and average absolute per cent perimeter errors were 2.0%. These results should help forest resource professionals more effectively evaluate GPS techniques and receiver configurations. (paper)

  2. Analytical basis for evaluating the effect of unplanned interventions on the effectiveness of a human-robot system

    International Nuclear Information System (INIS)

    Shah, Julie A.; Saleh, Joseph H.; Hoffman, Jeffrey A.

    2008-01-01

    Increasing prevalence of human-robot systems in a variety of applications raises the question of how to design these systems to best leverage the capabilities of humans and robots. In this paper, we address the relationships between reliability, productivity, and risk to humans from human-robot systems operating in a hostile environment. Objectives for maximizing the effectiveness of a human-robot system are presented, which capture these coupled relationships, and reliability parameters are proposed to characterize unplanned interventions between a human and robot. The reliability metrics defined here take on an expanded meaning in which the underlying concept of failure in traditional reliability analysis is replaced by the notion of intervention. In the context of human-robotic systems, an intervention is not only driven by component failures, but includes many other factors that can make a robotic agent to request or a human agent to provide intervention, as we argue in this paper. The effect of unplanned interventions on the effectiveness of human-robot systems is then investigated analytically using traditional reliability analysis. Finally, we discuss the implications of these analytical trends on the design and evaluation of human-robot systems

  3. Meta-analysis of choice set generation effects on route choice model estimates and predictions

    DEFF Research Database (Denmark)

    Prato, Carlo Giacomo

    2012-01-01

    are applied for model estimation and results are compared to the ‘true model estimates’. Last, predictions from the simulation of models estimated with objective choice sets are compared to the ‘postulated predicted routes’. A meta-analytical approach allows synthesizing the effect of judgments......Large scale applications of behaviorally realistic transport models pose several challenges to transport modelers on both the demand and the supply sides. On the supply side, path-based solutions to the user assignment equilibrium problem help modelers in enhancing the route choice behavior...... modeling, but require them to generate choice sets by selecting a path generation technique and its parameters according to personal judgments. This paper proposes a methodology and an experimental setting to provide general indications about objective judgments for an effective route choice set generation...

  4. Potential future impact of a partially effective HIV vaccine in a southern African setting

    DEFF Research Database (Denmark)

    Phillips, Andrew N; Cambiano, Valentina; Nakagawa, Fumiyo

    2014-01-01

    of a realistic future implementation scenario in resource limited settings. METHODS: An individual level model of HIV transmission, progression and the effect of antiretroviral therapy was used to predict the outcome to 2060 of introduction in 2025 of a partially effective vaccine with various combinations...

  5. Testing the effect of defaults on the thermostat settings of OECD employees

    International Nuclear Information System (INIS)

    Brown, Zachary; Johnstone, Nick; Haščič, Ivan; Vong, Laura; Barascud, Francis

    2013-01-01

    We describe a randomized controlled experiment in which the default settings on office thermostats in an OECD office building were manipulated during the winter heating season, and employees' chosen thermostat setting observed over a 6-week period. Using difference-in-differences, panel, and censored regression models (to control for maximum allowable thermostat settings), we find that a 1 °C decrease in the default caused a reduction in the chosen setting by 0.38 °C, on average. Sixty-five percent of this effect could be attributed to office occupant behavior (p-value = 0.044). The difference-in-differences models show that small decreases in the default (1°) led to a greater reduction in chosen settings than large decreases (2°). We also find that office occupants who were more apt to adjust their thermostats prior to the intervention were less susceptible to the default. We conclude that this kind of intervention can increase building-level energy efficiency, and discuss potential explanations and broader policy implications of our findings. - Highlights: • We conduct a randomized controlled trial to test if thermostat defaults affect agent behavior. • Two treatments (schedules of default settings) were tested against a control for 6 weeks at OECD. • Small changes in defaults had a greater effect on chosen settings than larger changes in defaults. • Occupants who frequently changed their thermostats in baseline were less affected by defaults. • Thermostat defaults in office environments can be manipulated to increase energy efficiency

  6. Theoretical basis for dosimetry

    International Nuclear Information System (INIS)

    Carlsson, G.A.

    1985-01-01

    Radiation dosimetry is fundamental to all fields of science dealing with radiation effects and is concerned with problems which are often intricate as hinted above. A firm scientific basis is needed to face increasing demands on accurate dosimetry. This chapter is an attempt to review and to elucidate the elements for such a basis. Quantities suitable for radiation dosimetry have been defined in the unique work to coordinate radiation terminology and usage by the International Commission on Radiation Units and Measurements, ICRU. Basic definitions and terminology used in this chapter conform with the recent ''Radiation Quantities and Units, Report 33'' of the ICRU

  7. Effects of setting creative goals of different specificity on judged creativity of the product

    OpenAIRE

    Čorko, Irena; Vranić, Andrea

    2005-01-01

    The study examined the effect of setting creative goals of different specificity on judged creativity of the product. Female psychology students (N=47) were divided in 3 groups. Experimental task was to make a collage. Groups differed in the level of specificity of the given goal. Collages were judged by 11 judges using the consensual assessment technique. Factor analysis of these judgments confirmed 2 orthogonal factors: creativity and technical goodness. Results show that setting a specific...

  8. Parallel effects of memory set activation and searchon timing and working memory capacity

    Directory of Open Access Journals (Sweden)

    Richard eSchweickert

    2014-07-01

    Full Text Available Accurately estimating a time interval is required in everyday activities such as driving or cooking. Estimating time is relatively easy, provided a person attends to it. But a brief shift of attention to another task usually interferes with timing. Most processes carried out concurrently with timing interfere with it. Curiously, some do not. Literature on a few processes suggests a general proposition, the Timing and Complex-Span Hypothesis: A process interferes with concurrent timing if and only if process performance is related to complex span. Complex-span is the number of items correctly recalled in order, when each item presented for study is followed by a brief activity. Literature on task switching, visual search, memory search, word generation and mental time travel supports the hypothesis. Previous work found that another process, activation of a memory set in long term memory, is not related to complex-span. If the Timing and Complex-Span Hypothesis is true, activation should not interfere with concurrent timing in dual-task conditions. We tested such activation in single-task memory search task conditions and in dual-task conditions where memory search was executed with concurrent timing. In Experiment 1, activating a memory set increased reaction time, with no significant effect on time production. In Experiment 2, set size and memory set activation were manipulated. Activation and set size had a puzzling interaction for time productions, perhaps due to difficult conditions, leading us to use a related but easier task in Experiment 3. In Experiment 3 increasing set size lengthened time production, but memory activation had no significant effect. Results here and in previous literature on the whole support the Timing and Complex-Span Hypotheses. Results also support a sequential organization of activation and search of memory. This organization predicts activation and set size have additive effects on reaction time and multiplicative

  9. Parallel effects of memory set activation and search on timing and working memory capacity.

    Science.gov (United States)

    Schweickert, Richard; Fortin, Claudette; Xi, Zhuangzhuang; Viau-Quesnel, Charles

    2014-01-01

    Accurately estimating a time interval is required in everyday activities such as driving or cooking. Estimating time is relatively easy, provided a person attends to it. But a brief shift of attention to another task usually interferes with timing. Most processes carried out concurrently with timing interfere with it. Curiously, some do not. Literature on a few processes suggests a general proposition, the Timing and Complex-Span Hypothesis: A process interferes with concurrent timing if and only if process performance is related to complex span. Complex-span is the number of items correctly recalled in order, when each item presented for study is followed by a brief activity. Literature on task switching, visual search, memory search, word generation and mental time travel supports the hypothesis. Previous work found that another process, activation of a memory set in long term memory, is not related to complex-span. If the Timing and Complex-Span Hypothesis is true, activation should not interfere with concurrent timing in dual-task conditions. We tested such activation in single-task memory search task conditions and in dual-task conditions where memory search was executed with concurrent timing. In Experiment 1, activating a memory set increased reaction time, with no significant effect on time production. In Experiment 2, set size and memory set activation were manipulated. Activation and set size had a puzzling interaction for time productions, perhaps due to difficult conditions, leading us to use a related but easier task in Experiment 3. In Experiment 3 increasing set size lengthened time production, but memory activation had no significant effect. Results here and in previous literature on the whole support the Timing and Complex-Span Hypotheses. Results also support a sequential organization of activation and search of memory. This organization predicts activation and set size have additive effects on reaction time and multiplicative effects on percent

  10. Effects of cluster vs. traditional plyometric training sets on maximal-intensity exercise performance.

    Science.gov (United States)

    Asadi, Abbas; Ramírez-Campillo, Rodrigo

    2016-01-01

    The aim of this study was to compare the effects of 6-week cluster versus traditional plyometric training sets on jumping ability, sprint and agility performance. Thirteen college students were assigned to a cluster sets group (N=6) or traditional sets group (N=7). Both training groups completed the same training program. The traditional group completed five sets of 20 repetitions with 2min of rest between sets each session, while the cluster group completed five sets of 20 [2×10] repetitions with 30/90-s rest each session. Subjects were evaluated for countermovement jump (CMJ), standing long jump (SLJ), t test, 20-m and 40-m sprint test performance before and after the intervention. Both groups had similar improvements (Psets methods resulted in greater adaptations in sprint performance, while the cluster sets method resulted in greater jump and agility adaptations. Copyright © 2016 The Lithuanian University of Health Sciences. Production and hosting by Elsevier Urban & Partner Sp. z o.o. All rights reserved.

  11. Guided goal setting: effectiveness in a dietary and physical activity intervention with low-income adolescents.

    Science.gov (United States)

    Shilts, Mical Kay; Horowitz, Marcel; Townsend, Marilyn S

    2009-01-01

    Determining the effectiveness of the guided goal setting strategy on changing adolescents' dietary and physical activity self-efficacy and behaviors. Adolescents were individually assigned to treatment (intervention with guided goal setting) or control conditions (intervention without guided goal setting) with data collected before and after the education intervention. Urban middle school in a low-income community in Central California. Ethnically diverse middle school students (n = 94, 55% male) who were participants of a USDA nutrition education program. Driven by the Social Cognitive Theory, the intervention targeted dietary and physical activity behaviors of adolescents. Dietary self-efficacy and behavior; physical activity self-efficacy and behavior; goal effort and spontaneous goal setting. ANCOVA and path analysis were performed using the full sample and a sub-sample informed by Locke's recommendations (accounting for goal effort and spontaneous goal setting). No significant differences were found between groups using the full sample. Using the sub-sample, greater gains in dietary behavior (p goal effort and spontaneous goal setting, this study provides some evidence that the use of guided goal setting with adolescents may be a viable strategy to promote dietary and physical activity behavior change.

  12. Effect of the absolute statistic on gene-sampling gene-set analysis methods.

    Science.gov (United States)

    Nam, Dougu

    2017-06-01

    Gene-set enrichment analysis and its modified versions have commonly been used for identifying altered functions or pathways in disease from microarray data. In particular, the simple gene-sampling gene-set analysis methods have been heavily used for datasets with only a few sample replicates. The biggest problem with this approach is the highly inflated false-positive rate. In this paper, the effect of absolute gene statistic on gene-sampling gene-set analysis methods is systematically investigated. Thus far, the absolute gene statistic has merely been regarded as a supplementary method for capturing the bidirectional changes in each gene set. Here, it is shown that incorporating the absolute gene statistic in gene-sampling gene-set analysis substantially reduces the false-positive rate and improves the overall discriminatory ability. Its effect was investigated by power, false-positive rate, and receiver operating curve for a number of simulated and real datasets. The performances of gene-set analysis methods in one-tailed (genome-wide association study) and two-tailed (gene expression data) tests were also compared and discussed.

  13. Visual search for emotional expressions: Effect of stimulus set on anger and happiness superiority.

    Science.gov (United States)

    Savage, Ruth A; Becker, Stefanie I; Lipp, Ottmar V

    2016-01-01

    Prior reports of preferential detection of emotional expressions in visual search have yielded inconsistent results, even for face stimuli that avoid obvious expression-related perceptual confounds. The current study investigated inconsistent reports of anger and happiness superiority effects using face stimuli drawn from the same database. Experiment 1 excluded procedural differences as a potential factor, replicating a happiness superiority effect in a procedure that previously yielded an anger superiority effect. Experiments 2a and 2b confirmed that image colour or poser gender did not account for prior inconsistent findings. Experiments 3a and 3b identified stimulus set as the critical variable, revealing happiness or anger superiority effects for two partially overlapping sets of face stimuli. The current results highlight the critical role of stimulus selection for the observation of happiness or anger superiority effects in visual search even for face stimuli that avoid obvious expression related perceptual confounds and are drawn from a single database.

  14. Effects of Wheelchair Seat-height Settings on Alternating Lower Limb Propulsion With Both Legs.

    Science.gov (United States)

    Murata, Tomoyuki; Asami, Toyoko; Matsuo, Kiyomi; Kubo, Atsuko; Okigawa, Etsumi

    2014-01-01

    This study investigated the effects of seat-height settings of wheelchairs with alternating propulsion with both legs. Seven healthy individuals with no orthopedic disease participated. Flexion angles at initial contact (FA-IC) of each joint, range of motion during propulsion period (ROM-PP), and ground reaction force (GRF) were measured using a three dimensional motion capture system and force plates, and compared with different seat-height settings. Statistically significant relationships were found between seat-height and speed, stride length, knee FA-IC, ankle FA-IC, hip ROM-PP, vertical ground reaction force (VGRF), and anterior posterior ground reaction force (APGRF). Speed, hip ROM-PP, VGRF and APGRF increased as the seat-height was lowered. This effect diminished when the seat-height was set below -40 mm. VGRF increased as the seat-height was lowered. The results suggest that the seat-height effect can be attributed to hip ROM-PP; therefore, optimal foot propulsion cannot be achieved when the seat height is set either too high or too low. Efficient foot propulsion of the wheelchair can be achieved by setting the seat height to lower leg length according to a combination of physical characteristics, such as the user's physical functions, leg muscles, and range of motion.

  15. Analysis on effect of separation and purification of glycoprotein extracted from Camellia seeds and its functional activity as basis for the economic development of Camellia oleifera industry

    Directory of Open Access Journals (Sweden)

    Feng Aiguo

    2016-06-01

    Full Text Available Taking Camellia oleifera seeds as raw materials, this study explored extraction and purification of glycoprotein separated from Camellia seeds as well as its antitumor activity, aiming to provide a theoretical basis for the economic development of Camellia oleifera industry. Key impact factors of Camellia seed glycoprotein were extracted using buffer solution method and water extraction method and a regression model was set up. Methyl thiazolyl tetrazolium was used to evaluate the in vitro antitumor activity of glycoprotein extracted from Camellia seeds and Differential Scanning Calorimetry (DSC was used to measure its denaturation enthalpy value. Results indicated that protein and sugar yields were 8.96% and 17.05% respectively under optimal conditions when water extraction method was used. Crude glycoprotein extracted from Camellia oleifera had a certain inhibitory effect on human hepatoma cell HepG2, gastric cancer cell MGC-803 and breast cancer cell MCF-7 and crude glycoprotein extracted from Camellia oleifera by water-extraction and alcohol-precipitation method had a strong antitumor effect. Crude glycoprotein obtained in the two different ways was capable of scavenging DPPH, •OH and O2g- free radicals and also showed good reducing capacity. DSC measurement results revealed that specific rotation of COGP2a[α]n20${\\rm{COGP}}2{\\rm{a}}\\left[ \\alpha \\right]_n^{20} $ was - 32.5. Antitumor experiment in vitro showed that glycoprotein extracted from Camellia seeds in the two different ways had a certain inhibitory effect on HepG2, MGC-803 and MCF-7, which has important theoretical and realistic significances to promoting utilization value of camellia resources, strengthening Camellia oleifera’s comprehensive development and utilization of high added value as well as enriching types and functions of active glycoprotein.

  16. Key components of effective collaborative goal setting in the chronic care encounter.

    Science.gov (United States)

    Bigi, Sarah

    2014-01-01

    Collaborative goal setting in patient-provider communication with chronic patients is the phase in which--after collecting the data regarding the patient's health--it is necessary to make a decision regarding the best therapy and behaviors the patient should adopt until the next encounter. Although it is considered a pivotal phase of shared decision making, there remain a few open questions regarding its components and its efficacy: What are the factors that improve or impede agreement on treatment goals and strategies?; What are the 'success conditions' of collaborative goal setting?; How can physicians effectively help patients make their preferences explicit and then co-construct with them informed preferences to help them reach their therapeutic goals? Using the theoretical framework of dialogue types, an approach developed in the field of Argumentation Theory, it will be possible to formulate hypotheses on the success conditions' and effects on patient commitment of collaborative goal setting.

  17. Effects of setting angle and chord length on performance of four blades bionic wind turbine

    Science.gov (United States)

    Yang, Z. X.; Li, G. S.; Song, L.; Bai, Y. F.

    2017-11-01

    With the energy crisis and the increasing environmental pollution, more and more efforts have been made about wind power development. In this paper, a four blades bionic wind turbine was proposed, and the outline of wind turbine was constructed by the fitted curve. This paper attempted to research the effects of setting angle and chord length on performance of four blades bionic wind turbine by computational fluid dynamics (CFD) simulation. The results showed that the setting angle and chord length of the bionic wind turbine has some significant effects on the efficiency of the wind turbine, and within the range of wind speed from 7 m/s to 15 m/s, the wind turbine achieved maximum efficiency when the setting angle is 31 degree and the chord length is 125 mm. The conclusion will work as a guideline for the improvement of wind turbine design

  18. Constraining a hybrid volatility basis-set model for aging of wood-burning emissions using smog chamber experiments: a box-model study based on the VBS scheme of the CAMx model (v5.40)

    Science.gov (United States)

    Ciarelli, Giancarlo; El Haddad, Imad; Bruns, Emily; Aksoyoglu, Sebnem; Möhler, Ottmar; Baltensperger, Urs; Prévôt, André S. H.

    2017-06-01

    In this study, novel wood combustion aging experiments performed at different temperatures (263 and 288 K) in a ˜ 7 m3 smog chamber were modelled using a hybrid volatility basis set (VBS) box model, representing the emission partitioning and their oxidation against OH. We combine aerosol-chemistry box-model simulations with unprecedented measurements of non-traditional volatile organic compounds (NTVOCs) from a high-resolution proton transfer reaction mass spectrometer (PTR-MS) and with organic aerosol measurements from an aerosol mass spectrometer (AMS). Due to this, we are able to observationally constrain the amounts of different NTVOC aerosol precursors (in the model) relative to low volatility and semi-volatile primary organic material (OMsv), which is partitioned based on current published volatility distribution data. By comparing the NTVOC / OMsv ratios at different temperatures, we determine the enthalpies of vaporization of primary biomass-burning organic aerosols. Further, the developed model allows for evaluating the evolution of oxidation products of the semi-volatile and volatile precursors with aging. More than 30 000 box-model simulations were performed to retrieve the combination of parameters that best fit the observed organic aerosol mass and O : C ratios. The parameters investigated include the NTVOC reaction rates and yields as well as enthalpies of vaporization and the O : C of secondary organic aerosol surrogates. Our results suggest an average ratio of NTVOCs to the sum of non-volatile and semi-volatile organic compounds of ˜ 4.75. The mass yields of these compounds determined for a wide range of atmospherically relevant temperatures and organic aerosol (OA) concentrations were predicted to vary between 8 and 30 % after 5 h of continuous aging. Based on the reaction scheme used, reaction rates of the NTVOC mixture range from 3.0 × 10-11 to 4. 0 × 10-11 cm3 molec-1 s-1. The average enthalpy of vaporization of secondary organic aerosol

  19. Constraining a hybrid volatility basis-set model for aging of wood-burning emissions using smog chamber experiments: a box-model study based on the VBS scheme of the CAMx model (v5.40

    Directory of Open Access Journals (Sweden)

    G. Ciarelli

    2017-06-01

    Full Text Available In this study, novel wood combustion aging experiments performed at different temperatures (263 and 288 K in a ∼ 7 m3 smog chamber were modelled using a hybrid volatility basis set (VBS box model, representing the emission partitioning and their oxidation against OH. We combine aerosol–chemistry box-model simulations with unprecedented measurements of non-traditional volatile organic compounds (NTVOCs from a high-resolution proton transfer reaction mass spectrometer (PTR-MS and with organic aerosol measurements from an aerosol mass spectrometer (AMS. Due to this, we are able to observationally constrain the amounts of different NTVOC aerosol precursors (in the model relative to low volatility and semi-volatile primary organic material (OMsv, which is partitioned based on current published volatility distribution data. By comparing the NTVOC ∕ OMsv ratios at different temperatures, we determine the enthalpies of vaporization of primary biomass-burning organic aerosols. Further, the developed model allows for evaluating the evolution of oxidation products of the semi-volatile and volatile precursors with aging. More than 30 000 box-model simulations were performed to retrieve the combination of parameters that best fit the observed organic aerosol mass and O : C ratios. The parameters investigated include the NTVOC reaction rates and yields as well as enthalpies of vaporization and the O : C of secondary organic aerosol surrogates. Our results suggest an average ratio of NTVOCs to the sum of non-volatile and semi-volatile organic compounds of ∼ 4.75. The mass yields of these compounds determined for a wide range of atmospherically relevant temperatures and organic aerosol (OA concentrations were predicted to vary between 8 and 30 % after 5 h of continuous aging. Based on the reaction scheme used, reaction rates of the NTVOC mixture range from 3.0 × 10−11 to 4. 0 × 10−11 cm3 molec−1 s−1

  20. Towards a spectroscopically accurate set of potentials for heavy hydride laser cooling candidates: Effective core potential calculations of BaH

    Energy Technology Data Exchange (ETDEWEB)

    Moore, Keith; McLaughlin, Brendan M.; Lane, Ian C., E-mail: i.lane@qub.ac.uk [School of Chemistry and Chemical Engineering, Queen’s University Belfast, Stranmillis Road, Belfast BT9 5AG (United Kingdom)

    2016-04-14

    BaH (and its isotopomers) is an attractive molecular candidate for laser cooling to ultracold temperatures and a potential precursor for the production of ultracold gases of hydrogen and deuterium. The theoretical challenge is to simulate the laser cooling cycle as reliably as possible and this paper addresses the generation of a highly accurate ab initio {sup 2}Σ{sup +} potential for such studies. The performance of various basis sets within the multi-reference configuration-interaction (MRCI) approximation with the Davidson correction is tested and taken to the Complete Basis Set (CBS) limit. It is shown that the calculated molecular constants using a 46 electron effective core-potential and even-tempered augmented polarized core-valence basis sets (aug-pCVnZ-PP, n = 4 and 5) but only including three active electrons in the MRCI calculation are in excellent agreement with the available experimental values. The predicted dissociation energy D{sub e} for the X{sup 2}Σ{sup +} state (extrapolated to the CBS limit) is 16 895.12 cm{sup −1} (2.094 eV), which agrees within 0.1% of a revised experimental value of <16 910.6 cm{sup −1}, while the calculated r{sub e} is within 0.03 pm of the experimental result.

  1. Viscosity of Dysphagia-Oriented Cold-Thickened Beverages: Effect of Setting Time at Refrigeration Temperature

    Science.gov (United States)

    Kim, Sung-Gun; Yoo, Byoungseung

    2015-01-01

    Background: Although extensive literature is available on the viscosity of thickened beverages with food thickeners, no attempt has been made to study the effect of setting time on the viscosity of pudding-like cold-thickened beverages with xanthan gum (XG)-based thickeners by using a rheometer. In particular, it is of considerable practical…

  2. Effect of 211At treating pollen and stigma on generative cells and seed setting of rice

    International Nuclear Information System (INIS)

    Jin Jiannan; Mo Shangwu; Liu Ning; Zhou Maolun; Zhang Shuyuan; Chen Fang; Zhang Yizheng; Gao Maoguo

    1998-01-01

    Low specific radioactivity (7.4 kBq/ml) 211 At treating pollen and stigma can obviously affect morphological structures and physiological functions of pollen, stigma and ovule or embryo sac cells, and cause injury. Results showed that because of the radiation effects the seed setting rate of rice was decreased, and the development of some embryos were affected and others became abnormal

  3. Effective Communication between Students and Lecturers: Improving Student-Led Communication in Educational Settings

    Science.gov (United States)

    Merdian, Hannah Lena; Warrior, John Kyle

    2015-01-01

    This study investigated students' communication preferences in educational settings, resulting in an empirical model of effective communication between students and lecturers. Students from a psychology department at a UK university were asked about their preferred communication tool for academic purposes, including social networking, emails,…

  4. The Effects of Framing Vocational Choices on Young Adults' Sets of Career Options

    Science.gov (United States)

    Feldman, Daniel C.; Whitcomb, Kathleen M.

    2005-01-01

    Purpose: The present paper examines the effects of two decision-framing inductions on young adults' set of career options: first, whether young adults use abilities or interests as the grounds for their vocational choices and, second, whether young adults approach the decision-making task by including all career options to which they feel…

  5. Effect of fruit set on fructification of coconut tall ecotypes for ...

    African Journals Online (AJOL)

    To assess the effect of coconut fruit set on the variation expression of the number of nuts yielded at the end of the fructification, a modelling approach was used. Four female parents namely Kar Kar Tall (KKT), Kappadam Tall (KPD), Sri Lanka Tall (SLT) and Vanuatu Tall (VTT) as well as four male parents known as Panama ...

  6. Effects of Crew Resource Management Training on Medical Errors in a Simulated Prehospital Setting

    Science.gov (United States)

    Carhart, Elliot D.

    2012-01-01

    This applied dissertation investigated the effect of crew resource management (CRM) training on medical errors in a simulated prehospital setting. Specific areas addressed by this program included situational awareness, decision making, task management, teamwork, and communication. This study is believed to be the first investigation of CRM…

  7. Effect of sublethal preculturing on the survival of probiotics and metabolite formation in set-yoghurt

    NARCIS (Netherlands)

    Settachaimongkon, S.; Valenberg, van H.J.F.; Winata, V.; Wang, X.; Nout, M.J.R.; Hooijdonk, van A.C.M.; Zwietering, M.H.; Smid, E.J.

    2015-01-01

    The objective of this study was to investigate the effect of preculturing of Lactobacillus rhamnosus GG and Bifidobacterium animalis subsp. lactis BB12 under sublethal stress conditions on their survival and metabolite formation in set-yoghurt. Prior to co-cultivation with yoghurt starters in milk,

  8. Shining lights and bad apples : The effect of goal setting on group performance

    NARCIS (Netherlands)

    Curseu, P.L.; Janssen, S.E.A.; Meeus, M.T.H.

    2014-01-01

    Management education programs increasingly use group work as a tool for developing teamwork knowledge and skills. A critical factor identified in prior research to influence group performance in student groups is goal-setting. We test in a sample of 37 groups the effect of group goal configurations

  9. New angular quadrature sets: effect on the conditioning number of the LTSN two dimensional transport matrix

    International Nuclear Information System (INIS)

    Hauser, Eliete Biasotto; Romero, Debora Angrizano

    2009-01-01

    The main objective of this work is to utilize a new angular quadrature sets based on Legendre and Chebyshev polynomials, and to analyse their effects on the number of LTS N matrix conditioning for the problem of discrete coordinates of neutron transport with two dimension cartesian geometry with isotropic scattering, and an energy group, in non multiplicative homogenous domains

  10. An Exploration of the Effectiveness of an Audit Simulation Tool in a Classroom Setting

    Science.gov (United States)

    Zelin, Robert C., II

    2010-01-01

    The purpose of this study was to examine the effectiveness of using an audit simulation product in a classroom setting. Many students and professionals feel that a disconnect exists between learning auditing in the classroom and practicing auditing in the workplace. It was hoped that the introduction of an audit simulation tool would help to…

  11. The Effect of Teaching Structural Discourse Markers in an EFL Classroom Setting

    Science.gov (United States)

    Alraddadi, Budoor Muslim

    2016-01-01

    This study aimed to explore the effects of explicit teaching on the acquisition of spoken discourse markers (DMs) on EFL learners' presentation production. It also aimed to measure the impact of two different treatments on the acquisition of a set of DMs. This study is an experimental study and focuses on the overall production of spoken…

  12. The Generalized Higher Criticism for Testing SNP-Set Effects in Genetic Association Studies

    Science.gov (United States)

    Barnett, Ian; Mukherjee, Rajarshi; Lin, Xihong

    2017-01-01

    It is of substantial interest to study the effects of genes, genetic pathways, and networks on the risk of complex diseases. These genetic constructs each contain multiple SNPs, which are often correlated and function jointly, and might be large in number. However, only a sparse subset of SNPs in a genetic construct is generally associated with the disease of interest. In this article, we propose the generalized higher criticism (GHC) to test for the association between an SNP set and a disease outcome. The higher criticism is a test traditionally used in high-dimensional signal detection settings when marginal test statistics are independent and the number of parameters is very large. However, these assumptions do not always hold in genetic association studies, due to linkage disequilibrium among SNPs and the finite number of SNPs in an SNP set in each genetic construct. The proposed GHC overcomes the limitations of the higher criticism by allowing for arbitrary correlation structures among the SNPs in an SNP-set, while performing accurate analytic p-value calculations for any finite number of SNPs in the SNP-set. We obtain the detection boundary of the GHC test. We compared empirically using simulations the power of the GHC method with existing SNP-set tests over a range of genetic regions with varied correlation structures and signal sparsity. We apply the proposed methods to analyze the CGEM breast cancer genome-wide association study. Supplementary materials for this article are available online. PMID:28736464

  13. Virtual endoscopy of the upper urinary tract based on contrast material-enhanced MR urography data sets; Virtuelle Endoskopie des oberen Harntraktes auf der Basis kontrastangehobener MR-Urographie Datensaetze

    Energy Technology Data Exchange (ETDEWEB)

    Nolte-Ernsting, C.C.A.; Krombach, G.; Staatz, G.; Kilbinger, M.; Adam, G.B.; Guenther, R.W. [RWTH Aachen (Germany). Klinik fuer Radiologische Diagnostik

    1999-06-01

    Purpose: To investigate the feasibility of reconstructing a virtual endoscopy from MR imaging data sets of the upper urinary tract. Method: The data obtained from 28 contrast-enhanced MR urographic examinations (5 normal; 23 pathologic) were post-processed to reconstruct a virtual ureterorenoscopy (VURS) using a threshold image segmentation. The visualization of the upper urinary tract was based on the acquisition of T{sub 1}-weighted 3D gradient-echo sequences after intravenous administration of gadolinium-DTPA and a prior injection of low-dose furosemide. Results: The employed MR urography technique created in all 28 cases a complete and strong contrast enhancement of the urinary tract. These 3D sequence data allowed the reconstruction of a VURS, even when the collecting system was not dilated. The best accuracy was provided by the MR urography sequences with the smallest voxel size. Moreover, the data acquisition based on a breath-hold technique has proved superior to that using a respiratory gating. Inside the renal pelvis, all calices could be assessed by turning the virtual endoscope in the appropriate direction. The visualization of the ureteral orifices in the bladder was also possible. All filling defects that were diagnosed by MR urography could be evaluated from the endoluminal view using the VURS. The exact characterization of the lesions based only on the assessment of the surface structure was difficult. Conclusion: A virtual endoscopy of the upper urinary tract can be successfully reconstructed using the data sets of high-resolution 3D MR urography sequences. (orig.) [Deutsch] Ziel: Untersuchungen zur Anwendung der virtuellen Endoskopie auf MR-tomographische Datensaetze des oberen Harntraktes. Methoden: Die Daten von 28 kontrastangehobenen MR-Urographien (5 normal; 23 pathologisch) wurden zur Erstellung einer virtuellen Ureterorenoskopie (VURS) mittels Schwellenwert-Bildsegmentierung nachverarbeitet. Als Grundlage fuer die Darstellung des Harntraktes

  14. Rotavirus vaccine effectiveness in low-income settings: An evaluation of the test-negative design

    OpenAIRE

    Schwartz, Lauren M.; Halloran, M. Elizabeth; Rowhani-Rahbar, Ali; Neuzil, Kathleen M.; Victor, John C.

    2017-01-01

    Background The test-negative design (TND), an epidemiologic method currently used to measure rotavirus vaccine (RV) effectiveness, compares the vaccination status of rotavirus-positive cases and rotavirus-negative controls meeting a pre-defined case definition for acute gastroenteritis. Despite the use of this study design in low-income settings, the TND has not been evaluated to measure rotavirus vaccine effectiveness. Methods This study builds upon prior methods to evaluate the use of the T...

  15. Effects on fatigue life of gate valves due to higher torque switch settings during operability testing

    International Nuclear Information System (INIS)

    Richins, W.D.; Snow, S.D.; Miller, G.K.; Russell, M.J.; Ware, A.G.

    1995-12-01

    Some motor operated valves now have higher torque switch settings due to regulatory requirements to ensure valve operability with appropriate margins at design basis conditions. Verifying operability with these settings imposes higher stem loads during periodic inservice testing. These higher test loads increase stresses in the various valve internal parts which may in turn increase the fatigue usage factors. This increased fatigue is judged to be a concern primarily in the valve disks, seats, yokes, stems, and stem nuts. Although the motor operators may also have significantly increased loading, they are being evaluated by the manufacturers and are beyond the scope of this study. Two gate valves representative of both relatively weak and strong valves commonly used in commercial nuclear applications were selected for fatigue analyses. Detailed dimensional and test data were available for both valves from previous studies at the Idaho National Engineering Laboratory. Finite element models were developed to estimate maximum stresses in the internal parts of the valves and to identity the critical areas within the valves where fatigue may be a concern. Loads were estimated using industry standard equations for calculating torque switch settings prior and subsequent to the testing requirements of USNRC Generic Letter 89--10. Test data were used to determine both; (1) the overshoot load between torque switch trip and final seating of the disk during valve closing and (2) the stem thrust required to open the valves. The ranges of peak stresses thus determined were then used to estimate the increase in the fatigue usage factors due to the higher stem thrust loads. The usages that would be accumulated by 100 base cycles plus one or eight test cycles per year over 40 and 60 years of operation were calculated

  16. Procedural-support music therapy in the healthcare setting: a cost-effectiveness analysis.

    Science.gov (United States)

    DeLoach Walworth, Darcy

    2005-08-01

    This comparative analysis examined the cost-effectiveness of music therapy as a procedural support in the pediatric healthcare setting. Many healthcare organizations are actively attempting to reduce the amount of sedation for pediatric patients undergoing various procedures. Patients receiving music therapy-assisted computerized tomography scans ( n = 57), echocardiograms ( n = 92), and other procedures ( n = 17) were included in the analysis. Results of music therapy-assisted procedures indicate successful elimination of patient sedation, reduction in procedural times, and decrease in the number of staff members present for procedures. Implications for nurses and music therapists in the healthcare setting are discussed.

  17. Effects of setting angle on performance of fish-bionic wind wheel

    Science.gov (United States)

    Li, G. S.; Yang, Z. X.; Song, L.; Chen, Q.; Li, Y. B.; Chen, W.

    2016-08-01

    With the energy crisis and the increasing environmental pollutionmore and more efforts have been made about wind power development. In this paper, a new type of vertical axis named the fish-bionic wind wheel was proposed, and the outline of wind wheel was constructed by curve of Fourier fitting and polynomial equations. This paper attempted to research the relationship between the setting angle and the wind turbine characteristics by computational fluid dynamics (CFD) simulation. The results showed that the setting angle of the fish-bionic wind wheel has some significant effects on the efficiency of the wind turbine, Within the range of wind speed from 13m/s to 15m/s, wind wheel achieves the maximum efficiency when the setting angle is at 37 degree. The conclusion will work as a guideline for the improvement of wind turbine design.

  18. Acute effect of passive rest intervals and stretching exercise on multiple set performance

    Directory of Open Access Journals (Sweden)

    Antonio Claudio do Rosário Souza

    2009-01-01

    Full Text Available http://dx.doi.org/10.5007/1980-0037.2009v11n4p435 The objective of this study was to determine the acute effect of passive rest intervals and static stretching between resistance exercise sets on the number of maximal repetitions (RM, rating of perceived exertion (RPE, and cumulative number of repetitions in multiple sets with a workload adjusted by the 8RM test. Fourteen trained male subjects (24.4 ± 2.1 years; 79.1 ± 7.1 kg; 175.4 ± 5.6 cm were studied. On the first two visits, the subjects were submitted to the test and 8RM re-test using chest press (CP and squat (SQ exercises. On the two subsequent visits, all subjects were randomly assigned to two experimental situations: a 8RM test with a passive rest interval (PI; b 8RM test with static stretching (SS. The subjects performed three sets of CP and SQ, intercalated with 2 minutes of passive rest or 30 seconds of static stretching. ANOVA revealed a significant decrease (p < 0.05 in the second (PI = 6 ± 0.8 x SS = 5.2 ± 1.0 repetitions and third (PI = 4.1 ± 0.8 X SS = 3.3 ± 0.6 repetitions sets for CP and only in the third set (PI = 4.9 ± 0.8 X SS = 4.2 ± 1.0 repetitions for SQ. For RPE, the Wilcoxon test showed significant differences (p < 0.05 between all sets for CP and SQ. For the cumulative number of repetitions, the paired t-test revealed a significant decrease (p < 0.05 for CP (PI = 18.3 ± 1.5 X SS = 16.8 ± 1.6 repetitions. These results indicate that static stretching between resistance exercise sets decreases 8RM test performance.

  19. Effect of creatine supplementation and drop-set resistance training in untrained aging adults.

    Science.gov (United States)

    Johannsmeyer, Sarah; Candow, Darren G; Brahms, C Markus; Michel, Deborah; Zello, Gordon A

    2016-10-01

    To investigate the effects of creatine supplementation and drop-set resistance training in untrained aging adults. Participants were randomized to one of two groups: Creatine (CR: n=14, 7 females, 7 males; 58.0±3.0yrs, 0.1g/kg/day of creatine+0.1g/kg/day of maltodextrin) or Placebo (PLA: n=17, 7 females, 10 males; age: 57.6±5.0yrs, 0.2g/kg/day of maltodextrin) during 12weeks of drop-set resistance training (3days/week; 2 sets of leg press, chest press, hack squat and lat pull-down exercises performed to muscle fatigue at 80% baseline 1-repetition maximum [1-RM] immediately followed by repetitions to muscle fatigue at 30% baseline 1-RM). Prior to and following training and supplementation, assessments were made for body composition, muscle strength, muscle endurance, tasks of functionality, muscle protein catabolism and diet. Drop-set resistance training improved muscle mass, muscle strength, muscle endurance and tasks of functionality (pcreatine to drop-set resistance training significantly increased body mass (p=0.002) and muscle mass (p=0.007) compared to placebo. Males on creatine increased muscle strength (lat pull-down only) to a greater extent than females on creatine (p=0.005). Creatine enabled males to resistance train at a greater capacity over time compared to males on placebo (p=0.049) and females on creatine (p=0.012). Males on creatine (p=0.019) and females on placebo (p=0.014) decreased 3-MH compared to females on creatine. The addition of creatine to drop-set resistance training augments the gains in muscle mass from resistance training alone. Creatine is more effective in untrained aging males compared to untrained aging females. Copyright © 2016 Elsevier Inc. All rights reserved.

  20. The strain effect in the surface barrier structures prepared on the basis of n-Si and p-Si

    International Nuclear Information System (INIS)

    Mamatkarimov, O.O.; Tuychiev, U.A.

    2004-01-01

    Full text: One of the ways of creation of large deformations in small volume of the semiconductor is the deformation created by a needle. At insignificant change of external influence the large deformation under a needle in small volume of the semiconductor the significant change of electrophysical parameters of the semiconductor in small volume is created. Therefore, in the present work the results of researches of local pressure influence on physical properties of surface barrier structures has been performed on the basis of silicon with Ni and Mn impurity. The relative changes of a direct current made on the basis n-Si and p-Si from a different degree of compensation are given depending on size of local pressure are shown. Change of current in structures Au-Si -Sb with specific resistance of base ρ=80 Ω·cm and ρ=200 Ω·cm are I p /I 0 =3-3.5 times and I P /I ) =2-2.5 times at pressure P=1.6·10 8 Pa respectively. These data show, that in structures received on the basis of initial silicon, change of a direct current with pressure is in inverse proportion to size of resistance of base of the diode. And in structures Au-Si -Sb with specific resistance of base ρ=5·10 2 Ω·cm and ρ=3·10 3 Ω·cm these changes accordingly are I P /I 0 =7 and I P /I 0 =14. Changes of direct current relative to initial value for structures on the basis p-Si with specific resistance ρ=7·10 2 Ω·cm and ρ=4·10 3 Ω·cm) are I P /I 0 =9 and I P /I 0 =16 respectively. The same changes of direct current of structures on the basis P-Si at local pressure are I P /I 0 =2-2.5. The given values I P /I 0 testify that as in structures Au-Si -Sb, and structures Sb-p-Si -Au, unlike structures on the basis of initial silicon, the values I P /I 0 are increased with increase of specific resistance of base of structures

  1. The effectiveness of motivational interviewing for health behaviour change in primary care settings: a systematic review.

    Science.gov (United States)

    Morton, Katie; Beauchamp, Mark; Prothero, Anna; Joyce, Lauren; Saunders, Laura; Spencer-Bowdage, Sarah; Dancy, Bernadette; Pedlar, Charles

    2015-01-01

    Motivational interviewing (MI) is a patient-centred approach to behaviour change that was originally developed in the addiction field but has increasingly been applied to public health settings with a focus on health promotion. The purpose of this review was to examine the evidence base for MI interventions in primary care settings with non-clinical populations to achieve behaviour change for physical activity, dietary behaviours and/or alcohol intake. We also sought to explore the specific behaviour change techniques included in MI interventions within primary care. Electronic databases were searched for relevant articles and 33 papers met inclusion criteria and were included. Approximately 50% of the included studies (n = 18) demonstrated positive effects in relation to health behaviour change. The efficacy of MI approaches is unclear given the inconsistency of MI descriptions and intervention components. Furthermore, research designs that do not isolate the effects of MI make it difficult to determine the effectiveness of such approaches. We offer a number of recommendations for researchers and practitioners seeking to include MI within behaviour change interventions to help improve the quality of the research and the effectiveness of MI-based interventions within primary care settings.

  2. Ecosystems effects 25 years after Chernobyl: pollinators, fruit set and recruitment.

    Science.gov (United States)

    Møller, Anders Pape; Barnier, Florian; Mousseau, Timothy A

    2012-12-01

    Animals are assumed to play a key role in ecosystem functioning through their effects on seed set, seed consumption, seed dispersal, and maintenance of plant communities. However, there are no studies investigating the consequences of animal scarcity on seed set, seed consumption and seed dispersal at large geographical scales. We exploited the unprecedented scarcity of pollinating bumblebees and butterflies in the vicinity of Chernobyl, Ukraine, linked to the effects of radiation on pollinator abundance, to test for effects of pollinator abundance on the ecosystem. There were considerably fewer pollinating insects in areas with high levels of radiation. Fruit trees and bushes (apple Malus domestica, pear Pyrus communis, rowan Sorbus aucuparia, wild rose Rosa rugosa, twistingwood Viburnum lantana, and European cranberry bush Viburnum opulus) that are all pollinated by insects produced fewer fruit in highly radioactively contaminated areas, partly linked to the local reduction in abundance of pollinators. This was the case even when controlling for the fact that fruit trees were generally smaller in more contaminated areas. Fruit-eating birds like thrushes and warblers that are known seed dispersers were less numerous in areas with lower fruit abundance, even after controlling for the effects of radiation, providing a direct link between radiation, pollinator abundance, fruit abundance and abundance of frugivores. Given that the Chernobyl disaster happened 25 years ago, one would predict reduced local recruitment of fruit trees if fruit set has been persistently depressed during that period; indeed, local recruitment was negatively related to the level of radiation and positively to the local level of fruit set. The patterns at the level of trees were replicated at the level of villages across the study site. This study provides the first large-scale study of the effects of a suppressed pollinator community on ecosystem functioning.

  3. Rotavirus vaccine effectiveness in low-income settings: An evaluation of the test-negative design.

    Science.gov (United States)

    Schwartz, Lauren M; Halloran, M Elizabeth; Rowhani-Rahbar, Ali; Neuzil, Kathleen M; Victor, John C

    2017-01-03

    The test-negative design (TND), an epidemiologic method currently used to measure rotavirus vaccine (RV) effectiveness, compares the vaccination status of rotavirus-positive cases and rotavirus-negative controls meeting a pre-defined case definition for acute gastroenteritis. Despite the use of this study design in low-income settings, the TND has not been evaluated to measure rotavirus vaccine effectiveness. This study builds upon prior methods to evaluate the use of the TND for influenza vaccine using a randomized controlled clinical trial database. Test-negative vaccine effectiveness (VE-TND) estimates were derived from three large randomized placebo-controlled trials (RCTs) of monovalent (RV1) and pentavalent (RV5) rotavirus vaccines in sub-Saharan Africa and Asia. Derived VE-TND estimates were compared to the original RCT vaccine efficacy estimates (VE-RCTs). The core assumption of the TND (i.e., rotavirus vaccine has no effect on rotavirus-negative diarrhea) was also assessed. TND vaccine effectiveness estimates were nearly equivalent to original RCT vaccine efficacy estimates. Neither RV had a substantial effect on rotavirus-negative diarrhea. This study supports the TND as an appropriate epidemiologic study design to measure rotavirus vaccine effectiveness in low-income settings. Copyright © 2016 The Author(s). Published by Elsevier Ltd.. All rights reserved.

  4. Modelling of Effective Dose in the Forests of the Chernobyl Zone on the Basis of the Monte-Carlo Method

    International Nuclear Information System (INIS)

    Savushkin, I.A.; Gurko, O.B.; Ravkova, E.I.; Lurjanov, A.V.

    1999-01-01

    The mathematical code for evaluation of external gamma- radiation does rate in three-dimensional geometry on the basis of Monte-CarIo method was developed and realized. Using this code the results, which can be applied in practice were obtained. The does rate estimations in radioactive forest for different gamma-emitters allow to work out the safest scenario of forest harvesting work in the contaminated territories from a point of view of the radioactive protection of staff

  5. Effects of different pollination combinations on fruit set in some lemon varieties

    Directory of Open Access Journals (Sweden)

    Gülay DEMİR

    2015-12-01

    Full Text Available Some new lemon varieties and some standart lemon varieties were used as plant material in the planned project. The effects of selfing, crossing and reciprocal crossing methods on fruit set were investigated. The study was carried out in Batı Akdeniz Agricultural Research Institute’s fruit department station in 2011-2012 years. In the study, it was determined the effects of self-pollination, naturel open pollination and reciprocal pollination on fruit set of limon varieties (BATEM Pınarı, BATEM Sarısı, Interdonato, Kütdiken, Italyan Memeli, Meyer, Lamas. According to results, İtalyan Memeli lemon with 35.17% was determined the highest rate on account of percentage of fruits at harvest time.

  6. Effectiveness of communication strategies for deaf or hard of hearing workers in group settings.

    Science.gov (United States)

    Haynes, Scott

    2014-01-01

    In group settings, background noise and an obstructed view of the speaker are just a few of the issues that can make workplace communication difficult for an individual who is deaf or hard of hearing. Accommodation strategies such as amplification of the speaker's voice or the use of text-based alternatives exist to address these issues. However, recent studies have shown that there are still unmet needs related to workplace communication in group settings for individuals who are deaf or hard of hearing. Identify the most common strategies used by individuals who are deaf or hard of hearing to improve communication in group settings and gauge the perceived effectiveness of those strategies. An online survey was conducted with individuals who self-identified as deaf or hard of hearing. The survey presented specific communication strategies based on three functional approaches (aural/oral, text, visual). The strategies applied to both receptive and expressive communication in five different meeting types ranging in size and purpose. 161 adults (age 22-90 yrs.) with limited hearing ability completed the survey. Text-based strategies were typically the least frequently used strategies in group settings, yet they ranked high in perceived effectiveness for receptive and expressive communication. Those who used an interpreter demonstrated a strong preference for having a qualified interpreter present in the meeting rather than an interpreter acting remotely. For expressive communication, participants in general preferred to use their own voice or signing abilities and ranked those strategies as highly effective. A more accessible workplace for individuals who are deaf or hard of hearing would incorporate more ubiquitous text-based strategy options. Also, qualified interpreters, when used, should be present in the meeting for maximum effectiveness.

  7. Effect of purified oat ß-glucan on fermentation of set-style yogurt mix

    Science.gov (United States)

    Effect of ß-glucan on the fermentation of set-style yogurt was investigated by incorporating 0, 0.1, 0.2, 0.3, 0.4, and 0.5% of ß-glucan into the yogurt mix. It was found that levels up to 0.3% resulted in yogurts with quality characteristics similar to the control yogurt. Higher levels of ß-gluca...

  8. Effect of setting with various temperatures on gel forming properties of farmed carp (Cyprinus carpio surimi

    Directory of Open Access Journals (Sweden)

    SH Zamaninejad

    2015-05-01

    Full Text Available Freshwater aquaculture especially hydrothermal fish is increased in recent years. In Chinese carp aquaculture, common carp (CyprinusCarpiocomprises the 15-20 percent of the aquaculture system. Foods obtained from farmed carps could be turn into value-added and ready to eat products such as sausages, salami, burgers and etc. Surimi is one of the intermediate products to make ready to eat foods. Texture properties of surimi products depend mainly on its gelation ability. Through basic preparation of fish paste (setting for last cooking it would be possible to produce stronger gels. In this research the effect of high and low temperature setting on gelation characteristics of farmed common carp surimi wasinvestigated. For this end, control, kamaboko and suwari treatments were considered. Suwari and kamaboko gels were located at 35°C for 1 hour followed by storage at 4 °C for 12 hours. After setting the suwari gels were cooled,however kamaboko gels were cooked prior to cooling.All samples were examined for water holding capacity, protein solubility, soluble peptides, gel electrophoresis (SDS-PAGE, puncture test and color evaluation. According to the results the lowest rate of whiteness and L* indices were observed in control group. Set gels at 35 °C demonstrated the highest strength, water holding capacity and soluble peptides in TCA and also had the lowest protein solubility and molecule weight of myosin. The results showed that set gels in high temperature results in better physicochemical properties than the gels set at low temperature.

  9. Model for Estimating Power and Downtime Effects on Teletherapy Units in Low-Resource Settings

    Directory of Open Access Journals (Sweden)

    Rachel McCarroll

    2017-10-01

    Full Text Available Purpose: More than 6,500 megavoltage teletherapy units are needed worldwide, many in low-resource settings. Cobalt-60 units or linear accelerators (linacs can fill this need. We have evaluated machine performance on the basis of patient throughput to provide insight into machine viability under various conditions in such a way that conclusions can be generalized to a vast array of clinical scenarios. Materials and Methods: Data from patient treatment plans, peer-reviewed studies, and international organizations were combined to assess the relative patient throughput of linacs and cobalt-60 units that deliver radiotherapy with standard techniques under various power and maintenance support conditions. Data concerning the frequency and duration of power outages and downtime characteristics of the machines were used to model teletherapy operation in low-resource settings. Results: Modeled average daily throughput was decreased for linacs because of lack of power infrastructure and for cobalt-60 units because of limited and decaying source strength. For conformal radiotherapy delivered with multileaf collimators, average daily patient throughput over 8 years of operation was equal for cobalt-60 units and linacs when an average of 1.83 hours of power outage occurred per 10-hour working day. Relative to conformal treatments delivered with multileaf collimators on the respective machines, the use of advanced techniques on linacs decreased throughput between 20% and 32% and, for cobalt machines, the need to manually place blocks reduced throughput up to 37%. Conclusion: Our patient throughput data indicate that cobalt-60 units are generally best suited for implementation when machine operation might be 70% or less of total operable time because of power outages or mechanical repair. However, each implementation scenario is unique and requires consideration of all variables affecting implementation.

  10. Comparison of the effectiveness of alternative feature sets in shape retrieval of multicomponent images

    Science.gov (United States)

    Eakins, John P.; Edwards, Jonathan D.; Riley, K. Jonathan; Rosin, Paul L.

    2001-01-01

    Many different kinds of features have been used as the basis for shape retrieval from image databases. This paper investigates the relative effectiveness of several types of global shape feature, both singly and in combination. The features compared include well-established descriptors such as Fourier coefficients and moment invariants, as well as recently-proposed measures of triangularity and ellipticity. Experiments were conducted within the framework of the ARTISAN shape retrieval system, and retrieval effectiveness assessed on a database of over 10,000 images, using 24 queries and associated ground truth supplied by the UK Patent Office . Our experiments revealed only minor differences in retrieval effectiveness between different measures, suggesting that a wide variety of shape feature combinations can provide adequate discriminating power for effective shape retrieval in multi-component image collections such as trademark registries. Marked differences between measures were observed for some individual queries, suggesting that there could be considerable scope for improving retrieval effectiveness by providing users with an improved framework for searching multi-dimensional feature space.

  11. Migration and the Wage-Settings Curve

    DEFF Research Database (Denmark)

    Brücker, Herbert; Jahn, Elke

    Germany on basis of a wage-setting curve. The wage-setting curve relies on the assumption that wages respond to a hange in the unemployment rate, albeit imperfectly. This allows one to derive the wage and employment effects of migration simultaneously in a general equilibrium framework. Using...

  12. The effect of telepsychiatric modalities on reduction of readmissions in psychiatric settings

    DEFF Research Database (Denmark)

    Koblauch, Henrik; Reinhardt, Sasha Maria; Lissau, Waltraut

    2017-01-01

    Introduction Telepsychiatric modalities are used widely in the treatment of many mental illnesses. It has also been proposed that telepsychiatric modalities could be a way to reduce readmissions. The purpose of the study was to conduct a systematic review of the literature on the effects of telep......Introduction Telepsychiatric modalities are used widely in the treatment of many mental illnesses. It has also been proposed that telepsychiatric modalities could be a way to reduce readmissions. The purpose of the study was to conduct a systematic review of the literature on the effects...... of telepsychiatric modalities on readmissions in psychiatric settings....

  13. Characteristics and effects of suicide prevention programs: comparison between workplace and other settings.

    Science.gov (United States)

    Takada, Misato; Shima, Satoru

    2010-01-01

    The present study reviews the literature on suicide prevention programs conducted in the workplace and other settings, namely school, the community, medical facilities, jail, and the army, by conducting an electronic literature search of all articles published between 1967 and November 2007. From a total of 256 articles identified, various contents of suicide prevention programs were determined, and in 34 studies, the effect of programs was evaluated. A review of the literature reveals that the common contents of suicide prevention programs in the workplace and other settings are education and training of individuals, development of a support network, cooperation from internal and external resources, as well as education and training of managers and staff. Although the characteristic contents of suicide prevention programs at the workplace aimed at improving personnel management and health care, screening and care for high-risk individuals, as well as improvement of building structures, were not described. Although a reduction in undesirable attitudes and an increase in mental health knowledge and coping skills in the workplace are in agreement with findings in other settings, suicide rate, suicide-associated behavior, and depression, which were assessed in other settings, were not evaluated in the three studies targeting the workplace.

  14. Motivational intensity modulates the effects of positive emotions on set shifting after controlling physiological arousal.

    Science.gov (United States)

    Zhou, Ya; Siu, Angela F Y

    2015-12-01

    Recent research on the construct of emotion suggests the integration of a motivational dimension into the traditional two-dimension (subjective valence and physiological arousal) model. The motivational intensity of an emotional state should be taken into account while investigating the emotion-cognition relationship. This study examined how positive emotional states varying in motivational intensity influenced set shifting, after controlling the potential confounding impacts of physiological arousal. In Experiment 1, 155 volunteers performed a set-shifting task after being randomly assigned to five states: high- vs. low-motivating positive affect (interest vs. serenity), high- vs. low-motivating negative affect (disgust vs. anxiety), and neutral state. Eighty-five volunteers participated in Experiment 2, which further examined the effects of higher vs. lower degree of interest. Both experiments measured and compared participants' physiological arousal (blood pressure and pulse rate) under the normal and experimental conditions as the covariate. Results showed no difference in switching performance between the neutral and serenity groups. As compared with the neutral state, the high-motivating positive affect significantly increased set-switching reaction time costs, but reduced error rate costs; the higher the motivational intensity, the greater the time-costs impairment. This indicates a role of the high-motivating positive affect in regulating the balance between the flexible and stable cognitive control. Motivational intensity also modulated the effects of negative emotional states, i.e., disgust caused a larger increase in time costs than anxiety. Further exploration into neurobiological mechanisms that may mediate the emotional effects on set shifting is warranted. © 2015 Scandinavian Psychological Associations and John Wiley & Sons Ltd.

  15. Session 1 theme: Various forms of design basis knowledge and effects of its loss on Safety. Views from EDF

    International Nuclear Information System (INIS)

    Servière, Georges

    2013-01-01

    Design basis knowledge - What happens or may happen and corresponding required knowledge: • Unexpected events or failures of equipment; • Spare part issues (no longer availaible,…); • Change in applicable regulations / requirements; • Change of operating conditions; • Change of plant performances; • Evolution of external environment and conditions; • Events and accidents on other plants, worldwide; • New knowledge availaible; • Periodic safety reviews and upgrades; • Extension of plant operation life; • Decommissioning and dismantling; • Some of those you may choose not to do, but most of them have to be faced and need appropriate knowledge

  16. Intertwined effects of gender and migration status on persistence in SET study programmes

    Science.gov (United States)

    Guenther, Elisabeth Anna; Koeszegi, Sabine Theresia

    2017-11-01

    This paper explores the intersectional interference of gender and migration status on students' persistence at an Austrian University of Technology. While controlling for the pre-university education and performance indicators, we estimate the odds for the persistence of male and female students, as well as of students with diverse migration statuses. We use the enrolment data of students from 1998 to 2010. The analysis reveals remarkable and significant effects of gender and migration status, as well as intersectional interference effects from both social categories on persistence. Female and students with immigration status are less likely to persist, even if performance and previous relevant experiences are controlled. A segregated analysis of the student population sheds further light on the interlocked and entangled effects of the social ascriptions underlying gender and migration status. The analysis supports the proposition of the accumulation of (dis-)advantages along students' careers. The profound quantification of gender and migration status effects can be utilised as basis for further research and purposeful policy measures to increase persistence in Science, Engineering and Technology for students with diverse backgrounds.

  17. Is cost-effectiveness analysis preferred to severity of disease as the main guiding principle in priority setting in resource poor settings? The case of Uganda

    Directory of Open Access Journals (Sweden)

    Norheim Ole

    2004-01-01

    Full Text Available Abstract Introduction Several studies carried out to establish the relative preference of cost-effectiveness of interventions and severity of disease as criteria for priority setting in health have shown a strong preference for severity of disease. These preferences may differ in contexts of resource scarcity, as in developing countries, yet information is limited on such preferences in this context. Objective This study was carried out to identify the key players in priority setting in health and explore their relative preference regarding cost-effectiveness of interventions and severity of disease as criteria for setting priorities in Uganda. Design 610 self-administered questionnaires were sent to respondents at national, district, health sub-district and facility levels. Respondents included mainly health workers. We used three different simulations, assuming same patient characteristics and same treatment outcome but with varying either severity of disease or cost-effectiveness of treatment, to explore respondents' preferences regarding cost-effectiveness and severity. Results Actual main actors were identified to be health workers, development partners or donors and politicians. This was different from what respondents perceived as ideal. Above 90% of the respondents recognised the importance of both severity of disease and cost-effectiveness of intervention. In the three scenarios where they were made to choose between the two, a majority of the survey respondents assigned highest weight to treating the most severely ill patient with a less cost-effective intervention compared to the one with a more cost-effective intervention for a less severely ill patient. However, international development partners in in-depth interviews preferred the consideration of cost-effectiveness of intervention. Conclusions In a survey among health workers and other actors in priority setting in Uganda, we found that donors are considered to have more say than

  18. The effectiveness of flipped classroom learning model in secondary physics classroom setting

    Science.gov (United States)

    Prasetyo, B. D.; Suprapto, N.; Pudyastomo, R. N.

    2018-03-01

    The research aimed to describe the effectiveness of flipped classroom learning model on secondary physics classroom setting during Fall semester of 2017. The research object was Secondary 3 Physics group of Singapore School Kelapa Gading. This research was initiated by giving a pre-test, followed by treatment setting of the flipped classroom learning model. By the end of the learning process, the pupils were given a post-test and questionnaire to figure out pupils' response to the flipped classroom learning model. Based on the data analysis, 89% of pupils had passed the minimum criteria of standardization. The increment level in the students' mark was analysed by normalized n-gain formula, obtaining a normalized n-gain score of 0.4 which fulfil medium category range. Obtains from the questionnaire distributed to the students that 93% of students become more motivated to study physics and 89% of students were very happy to carry on hands-on activity based on the flipped classroom learning model. Those three aspects were used to generate a conclusion that applying flipped classroom learning model in Secondary Physics Classroom setting is effectively applicable.

  19. Weight isn't selling: The insidious effects of weight stigmatization in retail settings.

    Science.gov (United States)

    Ruggs, Enrica N; Hebl, Michelle R; Williams, Amber

    2015-09-01

    In recent years, the literature on the stigma of obesity has grown but there still remains a paucity of research examining specific issues associated with its impact in the workplace. In the current study, we examine 3 such issues related to the influence of weight-based stigmatization in retail settings. First, we highlight research on the impact of obesity in men often is minimized or altogether excluded, and we examine whether weight-based stigmatization influences men in authentic retail settings (Study 1). Across retail contexts, Study 1 reveals that heavy (vs. nonheavy) men do experience significantly more interpersonal (subtle) discrimination. Second, we examine the "why" of weight-based stigmatization and find that weight-related negative stereotypes compound to produce indirect but strong effects of stigmatization in retail settings (Study 2). Third and finally, we examine whether weight-based stigmatization against men and women in retail also influences ratings of associated products and the organizations for which heavy individuals work (also Study 2). Results from Study 2 show that stereotypes work similarly for men and women and that a stigma-by-association effect occurs in which evaluators rate products and organizations associated with heavy (vs. nonheavy) retail personnel more negatively. Finally, we discuss the importance of these findings in gaining a more holistic look at the influence of weight stigmatization in the workplace. (c) 2015 APA, all rights reserved).

  20. Effectiveness of Group Cognitive Behavioral Therapy for Insomnia (CBT-I) in a Primary Care Setting.

    Science.gov (United States)

    Davidson, Judith R; Dawson, Samantha; Krsmanovic, Adrijana

    2017-05-02

    Primary care is where many patients with insomnia first ask for professional help. Cognitive-behavioral therapy for insomnia (CBT-I) is the recommended treatment for chronic insomnia. Although CBT-I's efficacy is well established, its effectiveness in real-life primary care has seldom been investigated. We examined the effectiveness of CBT-I as routinely delivered in a Canadian primary care setting. The patients were 70 women and 11 men (mean age = 57.0 years, SD = 12.3); 83% had medical comorbidity. For the first 81 patients who took the six-session group program we compared initial and postprogram sleep diaries, sleep medication use, Insomnia Severity Index (ISI), the Hospital Anxiety and Depression Scale (HADS), and visits to the family physician. Sleep onset latency, wake after sleep onset, total sleep time, sleep efficiency, and ISI scores improved significantly (p 7). Wait-list data from 42 patients showed minimal sleep and mood improvements with the passage of time. Number of visits to the family physician six months postprogram decreased, although not significantly (p = .108). The CBT-I program was associated with improvement on all sleep and mood measures. Effect sizes were similar to, or larger than, those found in randomized controlled trials, demonstrating the real-world effectiveness of CBT-I in an interdisciplinary primary care setting.

  1. Effects of librarian-provided services in healthcare settings: a systematic review.

    Science.gov (United States)

    Perrier, Laure; Farrell, Ann; Ayala, A Patricia; Lightfoot, David; Kenny, Tim; Aaronson, Ellen; Allee, Nancy; Brigham, Tara; Connor, Elizabeth; Constantinescu, Teodora; Muellenbach, Joanne; Epstein, Helen-Ann Brown; Weiss, Ardis

    2014-01-01

    To assess the effects of librarian-provided services in healthcare settings on patient, healthcare provider, and researcher outcomes. Medline, CINAHL, ERIC, LISA (Library and Information Science Abstracts), and the Cochrane Central Register of Controlled Trials were searched from inception to June 2013. Studies involving librarian-provided services for patients encountering the healthcare system, healthcare providers, or researchers were eligible for inclusion. All librarian-provided services in healthcare settings were considered as an intervention, including hospitals, primary care settings, or public health clinics. Twenty-five articles fulfilled our eligibility criteria, including 22 primary publications and three companion reports. The majority of studies (15/22 primary publications) examined librarians providing instruction in literature searching to healthcare trainees, and measured literature searching proficiency. Other studies analyzed librarian-provided literature searching services and instruction in question formulation as well as the impact of librarian-provided services on patient length of stay in hospital. No studies were found that investigated librarians providing direct services to researchers or patients in healthcare settings. Librarian-provided services directed to participants in training programs (eg, students, residents) improve skills in searching the literature to facilitate the integration of research evidence into clinical decision-making. Services provided to clinicians were shown to be effective in saving time for health professionals and providing relevant information for decision-making. Two studies indicated patient length of stay was reduced when clinicians requested literature searches related to a patient's case. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

  2. Factors Contributing to Research Team Effectiveness: Testing a Model of Team Effectiveness in an Academic Setting

    Science.gov (United States)

    Omar, Zoharah; Ahmad, Aminah

    2014-01-01

    Following the classic systems model of inputs, processes, and outputs, this study examined the influence of three input factors, team climate, work overload, and team leadership, on research project team effectiveness as measured by publication productivity, team member satisfaction, and job frustration. This study also examined the mediating…

  3. Influence of basis-set size on the X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B Σ 1 /2 +2 potential-energy curves, A Π 3 /2 2 vibrational energies, and D1 and D2 line shapes of Rb+He

    Science.gov (United States)

    Blank, L. Aaron; Sharma, Amit R.; Weeks, David E.

    2018-03-01

    The X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This yields four sets of systematically improved X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves that are used to compute the A Π 3 /2 2 bound vibrational energies, the position of the D2 blue satellite peak, and the D1 and D2 pressure broadening and shifting coefficients, at the DZ, TZ, QZ, and CBS levels. Results are compared with previous calculations and experimental observation.

  4. The neural basis of the bystander effect--the influence of group size on neural activity when witnessing an emergency.

    Science.gov (United States)

    Hortensius, Ruud; de Gelder, Beatrice

    2014-06-01

    Naturalistic observation and experimental studies in humans and other primates show that observing an individual in need automatically triggers helping behavior. The aim of the present study is to clarify the neurofunctional basis of social influences on individual helping behavior. We investigate whether when participants witness an emergency, while performing an unrelated color-naming task in an fMRI scanner, the number of bystanders present at the emergency influences neural activity in regions related to action preparation. The results show a decrease in activity with the increase in group size in the left pre- and postcentral gyri and left medial frontal gyrus. In contrast, regions related to visual perception and attention show an increase in activity. These results demonstrate the neural mechanisms of social influence on automatic action preparation that is at the core of helping behavior when witnessing an emergency. Copyright © 2014 Elsevier Inc. All rights reserved.

  5. Correlation of mechanical property changes in neutron-irradiated pressure vessel steels on the basis of spectral effects

    International Nuclear Information System (INIS)

    Heinisch, H.L.

    1991-01-01

    Comparisons are made of tensile data on specimens of A212B and A302B pressure vessel steels irradiated at low temperatures (40-90degC) and to low doses (<0.1 dpa) with 14 MeV D-T fusion neutrons in the Rotating Target Neutron Source (RTNS-II), with fission reactor neutrons in the Omega West Reactor (OWR) and the Oak Ridge Research Reactor (ORR), and with the highly thermal spectrum at the pressure vessel surveillance positions of the High Flux Isotope Reactor (HFIR). For each neutron spectrum, damage cross sections are determined for several defect production functions derived from atomistic computer simulations of collision cascades. Displacements per atom (dpa) and the numbers of freely migrating defects are tested as damage correlation parameters for the tensile data. The data from RTNS-II, OWR and ORR correlate fairly well when compared on the basis of dpa, but the data from HFIR show only about one sixth as many dpa are needed to produce the same radiation-induced yield stress changes as in the other neutron spectra. In the HFIR surveillance position a significant fraction of the displacements is produced by recoils resulting from thermal neutron captures. Having energies of about 400 eV, these recoils are much more efficient per unit energy at producing freely migrating defects than the high energy recoils responsible for most of the displacements in the other neutron spectra considered. A significantly better correlation of data from HFIR with those from the other spectra is achieved when the property changes are compared on the basis of the production of freely migrating self-interstitial defects. (orig./MM)

  6. The Effect of Distributed Practice in Undergraduate Statistics Homework Sets: A Randomized Trial

    Science.gov (United States)

    Crissinger, Bryan R.

    2015-01-01

    Most homework sets in statistics courses are constructed so that students concentrate or "mass" their practice on a certain topic in one problem set. Distributed practice homework sets include review problems in each set so that practice on a topic is distributed across problem sets. There is a body of research that points to the…

  7. Improving extreme-scale problem solving: assessing electronic brainstorming effectiveness in an industrial setting.

    Science.gov (United States)

    Dornburg, Courtney C; Stevens, Susan M; Hendrickson, Stacey M L; Davidson, George S

    2009-08-01

    An experiment was conducted to compare the effectiveness of individual versus group electronic brainstorming to address difficult, real-world challenges. Although industrial reliance on electronic communications has become ubiquitous, empirical and theoretical understanding of the bounds of its effectiveness have been limited. Previous research using short-term laboratory experiments have engaged small groups of students in answering questions irrelevant to an industrial setting. The present experiment extends current findings beyond the laboratory to larger groups of real-world employees addressing organization-relevant challenges during the course of 4 days. Employees and contractors at a national laboratory participated, either in a group setting or individually, in an electronic brainstorm to pose solutions to a real-world problem. The data demonstrate that (for this design) individuals perform at least as well as groups in producing quantity of electronic ideas, regardless of brainstorming duration. However, when judged with respect to quality along three dimensions (originality, feasibility, and effectiveness), the individuals significantly (p industrial reliance on electronic problem-solving groups should be tempered, and large nominal groups may be more appropriate corporate problem-solving vehicles.

  8. A Review of the Theoretical Basis, Effects, and Cost Effectiveness of Online Smoking Cessation Interventions in the Netherlands: A Mixed-Methods Approach.

    Science.gov (United States)

    Cheung, Kei Long; Wijnen, Ben; de Vries, Hein

    2017-06-23

    Tobacco smoking is a worldwide public health problem. In 2015, 26.3% of the Dutch population aged 18 years and older smoked, 74.4% of them daily. More and more people have access to the Internet worldwide; approximately 94% of the Dutch population have online access. Internet-based smoking cessation interventions (online cessation interventions) provide an opportunity to tackle the scourge of tobacco. The goal of this paper was to provide an overview of online cessation interventions in the Netherlands, while exploring their effectivity, cost effectiveness, and theoretical basis. A mixed-methods approach was used to identify Dutch online cessation interventions, using (1) a scientific literature search, (2) a grey literature search, and (3) expert input. For the scientific literature, the Cochrane review was used and updated by two independent researchers (n=651 identified studies), screening titles, abstracts, and then full-text studies between 2013 and 2016 (CENTRAL, MEDLINE, and EMBASE). For the grey literature, the researchers conducted a Google search (n=100 websites), screening for titles and first pages. Including expert input, this resulted in six interventions identified in the scientific literature and 39 interventions via the grey literature. Extracted data included effectiveness, cost effectiveness, theoretical factors, and behavior change techniques used. Overall, many interventions (45 identified) were offered. Of the 45 that we identified, only six that were included in trials provided data on effectiveness. Four of these were shown to be effective and cost effective. In the scientific literature, 83% (5/6) of these interventions included changing attitudes, providing social support, increasing self-efficacy, motivating smokers to make concrete action plans to prepare their attempts to quit and to cope with challenges, supporting identity change and advising on changing routines, coping, and medication use. In all, 50% (3/6) of the interventions

  9. Study of different effectives on wind energy by using mathematical methods and rough set theory

    International Nuclear Information System (INIS)

    Marrouf, A.A.

    2009-01-01

    all open and closed sets are coincide. Because of this special topological structure, the generalization of variable precision rough sets was not directed to use the topological concepts.As a result of the huge development and the big progress in industry there are more requests on the energy sources that reduces air pollution.So the world looked for alternative, renewable, clean and less expensive energy sources. Historically, Ancient Egyptians used wind energy in windmills for grinding grain and pumping water from the river Nile for irrigation. However, the utilization of windmills declined abruptly due to the use of oil fueled diesel engines water pumping. Yet wind turbine technology has now been developed so the cost of electricity generated by wind has decreased substantially due to the reduction in the installed cost of turbines and the greater efficiency in energy production per installed kilowatt, due to improvements in reliability and availability of the plant. The wind energy as well as the solar energy is the best of all kinds of energy that avoid production of air pollution. Brief Contents of the Thesis:The material that comprehended in this Thesis is organized in three subsequent chapters and a list of (82) references in the following way;Chapter 1: In this chapter, we introduce a brief survey about the wind energy concepts and the topological methods for data analysis. In Section 1-1, we present a general introduction. We recall some of wind energy and energy from moving air in Section 1-2. The purpose of In Section 1-3 is to introduce the atmospheric fundamentals. Section 1-4 shows the concepts of modern topological methods for data analysis. Chapter 2: In this chapter we shall survey about concepts of rough set as model to analyze the data and its modification which introduced by the Egyptian topological group. More over, we shall deal with obtaining the effect of air density variation on the wind energy.In section 2-1, we introduce a general

  10. Effect of Crusher Type and Crusher Discharge Setting On Washability Characteristics of Coal

    Science.gov (United States)

    Ahila, P.; Battacharya, S.

    2018-02-01

    Natural resources have been serving the life of many civilizations, among these coals are of prime importance. Coal is the most important and abundant fossil fuel in India. It accounts for 55% of the country’s energy need. Coal will continue as the mainstay fuel for power generation. Previous researches has been made about the coal feed size and coal type had great influence on the crushing performance of the same jaw crusher and amount of fines generated from a particular coal depends not only upon coal friability but also on crusher type. Therefore, it necessitates crushing and grinding the coal for downstream process. In this paper the effect of crusher type and crusher discharge setting on washability characteristics of same crushed non-coking coal has been studied. Thus four different crushers were investigated at variable parameters like discharge settings, different capacities and feed openings. The experimental work conducted for all crushers with same feed size and HGI (Hardgrove Grindability Index). Based on the investigation the results indicate that the four crushers which has been involved for the experimental work shows that the variation in not only the product size distribution and also reduction ratio. Maximum breakage has been occurred at coarsest size fraction of irrespective of crusher type and discharge setting.

  11. Data Sets Replicas Placements Strategy from Cost-Effective View in the Cloud

    Directory of Open Access Journals (Sweden)

    Xiuguo Wu

    2016-01-01

    Full Text Available Replication technology is commonly used to improve data availability and reduce data access latency in the cloud storage system by providing users with different replicas of the same service. Most current approaches largely focus on system performance improvement, neglecting management cost in deciding replicas number and their store places, which cause great financial burden for cloud users because the cost for replicas storage and consistency maintenance may lead to high overhead with the number of new replicas increased in a pay-as-you-go paradigm. In this paper, towards achieving the approximate minimum data sets management cost benchmark in a practical manner, we propose a replicas placements strategy from cost-effective view with the premise that system performance meets requirements. Firstly, we design data sets management cost models, including storage cost and transfer cost. Secondly, we use the access frequency and the average response time to decide which data set should be replicated. Then, the method of calculating replicas’ number and their store places with minimum management cost is proposed based on location problem graph. Both the theoretical analysis and simulations have shown that the proposed strategy offers the benefits of lower management cost with fewer replicas.

  12. Indirect Effects of Field Management on Pollination Service and Seed Set in Hybrid Onion Seed Production.

    Science.gov (United States)

    Gillespie, Sandra; Long, Rachael; Williams, Neal

    2015-12-01

    Pollination in crops, as in native ecosystems, is a stepwise process that can be disrupted at any stage. Healthy pollinator populations are critical for adequate visitation, but pollination still might fail if crop management interferes with the attraction and retention of pollinators. Farmers must balance the direct benefits of applying insecticide and managing irrigation rates against their potential to indirectly interfere with the pollination process. We investigated these issues in hybrid onion seed production, where previous research has shown that high insecticide use reduces pollinator attraction. We conducted field surveys of soil moisture, nectar production, pollinator visitation, pollen-stigma interactions, and seed set at multiple commercial fields across 2 yr. We then examined how management actions, such as irrigation rate (approximated by soil moisture), or insecticide use could affect the pollination process. Onions produced maximum nectar at intermediate soil moisture, and high nectar production attracted more pollinators. Insecticide use weakly affected pollinator visitation, but when applied close to bloom reduced pollen germination and pollen tube growth. Ultimately, neither soil moisture nor insecticide use directly affected seed set, but the high correlation between pollinator visitation and seed set suggests that crop management will ultimately affect yields via indirect effects on the pollination process. © The Authors 2015. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  13. [Effective communication strategies to frame the trainer-trainee dialogue in the clinical setting].

    Science.gov (United States)

    Gachoud, D; Félix, S; Monti, M

    2015-11-04

    Communication between trainer and trainee plays a central role in teaching and learning in the clinical environment. There are various strategies to frame the dialogue between trainee and trainer. These strategies allow trainers to be more effective in their supervision, which is important in our busy clinical environment. Communication strategies are well adapted to both in- and out-patient settings, to both under- and postgraduate contexts. This article presents three strategies that we think are particularly useful. They are meant to give feedback, to ask questions and to present a case.

  14. The Effects of Multiple Sets of Squats and Jump Squats on Mechanical Variables.

    Science.gov (United States)

    Rossetti, Michael L; Munford, Shawn N; Snyder, Brandon W; Davis, Shala E; Moir, Gavin L

    2017-07-28

    The mechanical responses to two non-ballistic squat and two ballistic jump squat protocols performed over multiple sets were investigated. One protocol from each of the two non-ballistic and ballistic conditions incorporated a pause between the eccentric and concentric phases of the movements in order to determine the influence of the coupling time on the mechanical variables and post-activation potentiation (PAP). Eleven men (age: 21.9 ± 1.8 years; height: 1.79 ± 0.05 m; mass: 87.0 ± 7.4 kg) attended four sessions where they performed multiple sets of squats and jump squats with a load equivalent to 30% 1-repeititon maximum under one of the following conditions: 1) 3 × 4 repetitions of non-ballistic squats (30N-B); 2) 3 × 4 repetitions of non-ballistic squats with a 3-second pause between the eccentric and concentric phases of each repetition (30PN-B); 3) 3 × 4 repetitions of ballistic jump squats (30B); 4) 3 × 4 repetitions of ballistic jump squats with a 3-second pause between the eccentric and concentric phases of each repetition (30PB). Force plates were used to calculate variables including average vertical velocity, average vertical force (GRF), and average power output (PO). Vertical velocities during the ballistic conditions were significantly greater than those attained during the non-ballistic conditions (mean differences: 0.21 - 0.25 m/s, p0.05). Ballistic jump squats may be an effective exercise for developing PO given the high velocities and forces generated in these exercises. Furthermore, the completion of multiple sets of jump squats may induce PAP to enhance PO. The coupling times between the eccentric and concentric phases of the jump squats should be short in order to maximize the GRF and PO across the sets.

  15. Effect of sodium carbonate solution on self-setting properties of tricalcium silicate bone cement.

    Science.gov (United States)

    Zhiguang Huan; Jiang Chang

    2008-11-01

    In this study, the effects of sodium carbonate (Na(2)CO(3) ) solution with different concentrations (10, 15, 20, and 25 wt%) as liquid phase on the setting time and compressive strength of tricalcium silicate bone cements are investigated. The in vitro bioactivity and degradability of the resultant Ca(3)SiO(5)-Na(2)CO(3) solution paste was also studied. The results indicate that as the concentration of Na(2)CO(3) solution varies from 0 to 25 wt%, the initial and final setting time of the cement decrease significantly from 90 to 20 min and from 180 to 45 min, respectively. After setting for 24 h, the compressive strength of Ca(3)SiO(5)-Na(2)CO(3) solution paste reaches 5.1 MPa, which is significantly higher than that of Ca( 3)SiO(5)-water cement system. The in vitro bioactivity of the cements is investigated by soaking in simulated body fluid (SBF) for 7 days. The results show that the Ca(3)SiO(5)-Na(2)CO( 3) solution bone cement has a good bioactivity and can degrade in Ringer's solution. The results indicate that Na(2)CO(3) solution as a liquid phase significantly improves the self-setting properties of Ca( 3)SiO(5) cement as compared to water. The Ca(3)SiO( 5) cement paste prepared using Na(2)CO(3) solution shows good bioactivity and moderate degradability, and the Ca(3)SiO( 5)-Na(2)CO(3) solution system may be used as degradable and bioactive bone defect filling materials.

  16. Effects of errors and gaps in spatial data sets on assessment of conservation progress.

    Science.gov (United States)

    Visconti, P; Di Marco, M; Álvarez-Romero, J G; Januchowski-Hartley, S R; Pressey, R L; Weeks, R; Rondinini, C

    2013-10-01

    Data on the location and extent of protected areas, ecosystems, and species' distributions are essential for determining gaps in biodiversity protection and identifying future conservation priorities. However, these data sets always come with errors in the maps and associated metadata. Errors are often overlooked in conservation studies, despite their potential negative effects on the reported extent of protection of species and ecosystems. We used 3 case studies to illustrate the implications of 3 sources of errors in reporting progress toward conservation objectives: protected areas with unknown boundaries that are replaced by buffered centroids, propagation of multiple errors in spatial data, and incomplete protected-area data sets. As of 2010, the frequency of protected areas with unknown boundaries in the World Database on Protected Areas (WDPA) caused the estimated extent of protection of 37.1% of the terrestrial Neotropical mammals to be overestimated by an average 402.8% and of 62.6% of species to be underestimated by an average 10.9%. Estimated level of protection of the world's coral reefs was 25% higher when using recent finer-resolution data on coral reefs as opposed to globally available coarse-resolution data. Accounting for additional data sets not yet incorporated into WDPA contributed up to 6.7% of additional protection to marine ecosystems in the Philippines. We suggest ways for data providers to reduce the errors in spatial and ancillary data and ways for data users to mitigate the effects of these errors on biodiversity assessments. © 2013 Society for Conservation Biology.

  17. Beyond main effects of gene-sets: harsh parenting moderates the association between a dopamine gene-set and child externalizing behavior.

    Science.gov (United States)

    Windhorst, Dafna A; Mileva-Seitz, Viara R; Rippe, Ralph C A; Tiemeier, Henning; Jaddoe, Vincent W V; Verhulst, Frank C; van IJzendoorn, Marinus H; Bakermans-Kranenburg, Marian J

    2016-08-01

    In a longitudinal cohort study, we investigated the interplay of harsh parenting and genetic variation across a set of functionally related dopamine genes, in association with children's externalizing behavior. This is one of the first studies to employ gene-based and gene-set approaches in tests of Gene by Environment (G × E) effects on complex behavior. This approach can offer an important alternative or complement to candidate gene and genome-wide environmental interaction (GWEI) studies in the search for genetic variation underlying individual differences in behavior. Genetic variants in 12 autosomal dopaminergic genes were available in an ethnically homogenous part of a population-based cohort. Harsh parenting was assessed with maternal (n = 1881) and paternal (n = 1710) reports at age 3. Externalizing behavior was assessed with the Child Behavior Checklist (CBCL) at age 5 (71 ± 3.7 months). We conducted gene-set analyses of the association between variation in dopaminergic genes and externalizing behavior, stratified for harsh parenting. The association was statistically significant or approached significance for children without harsh parenting experiences, but was absent in the group with harsh parenting. Similarly, significant associations between single genes and externalizing behavior were only found in the group without harsh parenting. Effect sizes in the groups with and without harsh parenting did not differ significantly. Gene-environment interaction tests were conducted for individual genetic variants, resulting in two significant interaction effects (rs1497023 and rs4922132) after correction for multiple testing. Our findings are suggestive of G × E interplay, with associations between dopamine genes and externalizing behavior present in children without harsh parenting, but not in children with harsh parenting experiences. Harsh parenting may overrule the role of genetic factors in externalizing behavior. Gene-based and gene-set

  18. Size-dependent sex allocation in Aconitum gymnandrum (Ranunculaceae): physiological basis and effects of maternal family and environment.

    Science.gov (United States)

    Zhao, Z-G; Meng, J-L; Fan, B-L; Du, G-Z

    2008-11-01

    Theory predicts size-dependent sex allocation (SDS): flowers on plants with a high-resource status should have larger investment in females than plants with a low-resource status. Through a pot experiment with Aconitum gymnandrum (Ranunculaceae) in the field, we examined the relationship between sex allocation of individual flowers and plant size for different maternal families under different environmental conditions. We also determined the physiological base of variations in plant size. Our results support the prediction of SDS, and show that female-biased allocation with plant size is consistent under different environmental conditions. Negative correlations within families showed a plastic response of sex allocation to plant size. Negative genetic correlations between sex allocation and plant size at the family level indicate a genetic cause of the SDS pattern, although genetic correlation was influenced by environmental factors. Hence, the size-dependency of sex allocation in this species had both plastic and genetic causes. Furthermore, genotypes that grew large also had higher assimilation ability, thus showing a physiological basis for SDS.

  19. Molecular basis for the mutagenic and lethal effects of ultraviolet irradiation. Progress report, December 1, 1977--November 30, 1978

    International Nuclear Information System (INIS)

    Grossman, L.

    1978-07-01

    Our earlier work on the chemical basis of mutagenesis led to certain chemical generalities necessary to explain how certain mutagens such as UV light and hydroxylamine functioned in information transfer systems (replicative, transcriptive and translational). When such modifications were applied to biologically active DNA in a controlled manner biological expression was non-stoichiometric because much of the damage was removed from the DNA by repair systems. Our efforts were then directed to these systems which led to: the isolation, purification and characterization of endonucleases responsible for the first and controlling step in DNA repair referred to as incision in both M. luteus and E. coli; the isolation, purification and characterization of exonucleases responsible for the removal or excision of damaged nucleotides in M. luteus and human placental trophoblasts; the repair of UV damaged biologically active transforming and transfecting DNAs by purified endonucleases, exonucleases, DNA polymerase I and polynucleotide ligase from M. luteus and E. coli; the characterization of the dual gene control for incision phenomenon in M. luteus and E. coli; and isolation, purification and characterization of repair enzymes from human placenta

  20. Setting limits on Effective Field Theories: the case of Dark Matter

    Science.gov (United States)

    Pobbe, Federico; Wulzer, Andrea; Zanetti, Marco

    2017-08-01

    The usage of Effective Field Theories (EFT) for LHC new physics searches is receiving increasing attention. It is thus important to clarify all the aspects related with the applicability of the EFT formalism in the LHC environment, where the large available energy can produce reactions that overcome the maximal range of validity, i.e. the cutoff, of the theory. We show that this does not forbid to set rigorous limits on the EFT parameter space through a modified version of the ordinary binned likelihood hypothesis test, which we design and validate. Our limit-setting strategy can be carried on in its full-fledged form by the LHC experimental collaborations, or performed externally to the collaborations, through the Simplified Likelihood approach, by relying on certain approximations. We apply it to the recent CMS mono-jet analysis and derive limits on a Dark Matter (DM) EFT model. DM is selected as a case study because the limited reach on the DM production EFT Wilson coefficient and the structure of the theory suggests that the cutoff might be dangerously low, well within the LHC reach. However our strategy can also be applied, if needed, to EFT's parametrising the indirect effects of heavy new physics in the Electroweak and Higgs sectors.

  1. The effect of inter-set rest intervals on resistance exercise-induced muscle hypertrophy.

    Science.gov (United States)

    Henselmans, Menno; Schoenfeld, Brad J

    2014-12-01

    Due to a scarcity of longitudinal trials directly measuring changes in muscle girth, previous recommendations for inter-set rest intervals in resistance training programs designed to stimulate muscular hypertrophy were primarily based on the post-exercise endocrinological response and other mechanisms theoretically related to muscle growth. New research regarding the effects of inter-set rest interval manipulation on resistance training-induced muscular hypertrophy is reviewed here to evaluate current practices and provide directions for future research. Of the studies measuring long-term muscle hypertrophy in groups employing different rest intervals, none have found superior muscle growth in the shorter compared with the longer rest interval group and one study has found the opposite. Rest intervals less than 1 minute can result in acute increases in serum growth hormone levels and these rest intervals also decrease the serum testosterone to cortisol ratio. Long-term adaptations may abate the post-exercise endocrinological response and the relationship between the transient change in hormonal production and chronic muscular hypertrophy is highly contentious and appears to be weak. The relationship between the rest interval-mediated effect on immune system response, muscle damage, metabolic stress, or energy production capacity and muscle hypertrophy is still ambiguous and largely theoretical. In conclusion, the literature does not support the hypothesis that training for muscle hypertrophy requires shorter rest intervals than training for strength development or that predetermined rest intervals are preferable to auto-regulated rest periods in this regard.

  2. Providing Effective Speech-Language Pathology Group Treatment in the Comprehensive Inpatient Rehabilitation Setting.

    Science.gov (United States)

    Baron, Christine; Holcombe, Molly; van der Stelt, Candace

    2018-02-01

    Group treatment is an integral part of speech-language pathology (SLP) practice. The majority of SLP literature concerns group treatment provided in outpatient settings. This article describes the goals, procedures, and benefits of providing quality SLP group therapy in the comprehensive inpatient rehabilitation (CIR) setting. Effective CIR groups must be designed with attention to type and severity of communication impairment, as well physical stamina of group members. Group leaders need to target individualized patient goals while creating a challenging, complex, and dynamic group context that supports participation by all group members. Direct patient-to-patient interaction is fostered as much as possible. Peer feedback supports goal acquisition by fellow group members. The rich, complex group context fosters improved insight, initiation, social connectedness, and generalization of communication skills. Group treatment provides a unique type of treatment not easily replicated with individual treatment. SLP group treatment in a CIR is an essential component of an intensive, high-quality program. Continued advocacy for group therapy provision and research into its efficacy and effectiveness are warranted. Thieme Medical Publishers 333 Seventh Avenue, New York, NY 10001, USA.

  3. Effects of animation on naming and identification across two graphic symbol sets representing verbs and prepositions.

    Science.gov (United States)

    Schlosser, Ralf W; Koul, Rajinder; Shane, Howard; Sorce, James; Brock, Kristofer; Harmon, Ashley; Moerlein, Dorothy; Hearn, Emilia

    2014-10-01

    The effects of animation on naming and identification of graphic symbols for verbs and prepositions were studied in 2 graphic symbol sets in preschoolers. Using a 2 × 2 × 2 × 3 completely randomized block design, preschoolers across three age groups were randomly assigned to combinations of symbol set (Autism Language Program [ALP] Animated Graphics or Picture Communication Symbols [PCS]), symbol format (animated or static), and word class (verbs or prepositions). Children were asked to name symbols and to identify a target symbol from an array given the spoken label. Animated symbols were more readily named than static symbols, although this was more pronounced for verbs than for prepositions. ALP symbols were named more accurately than PCS in particular with prepositions. Animation did not facilitate identification. ALP symbols for prepositions were identified better than PCS, but there was no difference for verbs. Finally, older children guessed and identified symbols more effectively than younger children. Animation improves the naming of graphic symbols for verbs. For prepositions, ALP symbols are named more accurately and are more readily identifiable than PCS. Naming and identifying symbols are learned skills that develop over time. Limitations and future research directions are discussed.

  4. Failure Mode and Effect Analysis using Soft Set Theory and COPRAS Method

    Directory of Open Access Journals (Sweden)

    Ze-Ling Wang

    2017-01-01

    Full Text Available Failure mode and effect analysis (FMEA is a risk management technique frequently applied to enhance the system performance and safety. In recent years, many researchers have shown an intense interest in improving FMEA due to inherent weaknesses associated with the classical risk priority number (RPN method. In this study, we develop a new risk ranking model for FMEA based on soft set theory and COPRAS method, which can deal with the limitations and enhance the performance of the conventional FMEA. First, trapezoidal fuzzy soft set is adopted to manage FMEA team membersr linguistic assessments on failure modes. Then, a modified COPRAS method is utilized for determining the ranking order of the failure modes recognized in FMEA. Especially, we treat the risk factors as interdependent and employ the Choquet integral to obtain the aggregate risk of failures in the new FMEA approach. Finally, a practical FMEA problem is analyzed via the proposed approach to demonstrate its applicability and effectiveness. The result shows that the FMEA model developed in this study outperforms the traditional RPN method and provides a more reasonable risk assessment of failure modes.

  5. A methodology for assessing the effect of countermeasures against a nuclear accident using fuzzy set theory

    International Nuclear Information System (INIS)

    Han, M.H.; Hwang, W.T.; Kim, E.H.; Suh, K.S.; Choi, Y.G.

    2000-01-01

    A methodology for assessing the effectiveness of countermeasures against a nuclear accident has been designed by means of the concept of fuzzy set theory. In most of the existing countermeasure models in actions under radiological emergencies, the large variety of possible features is simplified by a number of rough assumptions. During this simplification procedure, a lot of information is lost which results in much uncertainty concerning the output of the countermeasure model. Furthermore, different assumptions should be used for different sites to consider the site specific conditions. In this study, the diversity of each variable related to protective action has been modelled by the linguistic variable. The effectiveness of sheltering and evacuation has been estimated using the proposed method. The potential advantage of the proposed method is in reducing the loss of information by incorporating the opinions of experts and by introducing the linguistic variables which represent the site specific conditions. (author)

  6. Cost-Effectiveness Analysis of an Automated Medication System Implemented in a Danish Hospital Setting

    DEFF Research Database (Denmark)

    Risoer, Bettina Wulff; Lisby, Marianne; Soerensen, Jan

    2017-01-01

    Objectives To evaluate the cost-effectiveness of an automated medication system (AMS) implemented in a Danish hospital setting. Methods An economic evaluation was performed alongside a controlled before-and-after effectiveness study with one control ward and one intervention ward. The primary...... outcome measure was the number of errors in the medication administration process observed prospectively before and after implementation. To determine the difference in proportion of errors after implementation of the AMS, logistic regression was applied with the presence of error(s) as the dependent...... variable. Time, group, and interaction between time and group were the independent variables. The cost analysis used the hospital perspective with a short-term incremental costing approach. The total 6-month costs with and without the AMS were calculated as well as the incremental costs. The number...

  7. Friction degradation and set-up effects in hard clays offshore Congo and Angola

    International Nuclear Information System (INIS)

    Colliat, J.L.; Vergobbi, P.; Puech, A.

    1993-01-01

    Piles driven into stiff to hard clays encountered offshore Congo and Angola clearly show both clay-type effects which are (1) friction degradation, with very low driving resistances during continuous driving, and (2) set-up after driving interruptions. Both phenomena were studied by back-analysis of driving records, including results of pile driving monitoring. It allowed one to deduce the friction distribution along the piles during driving; show how the shaft friction at any depth reduces as the pile is driven further into the ground; and show that the shaft friction after driving delays can be close to the estimated static friction capacity of the piles. The SRD calculation method proposed by the authors takes the friction degradation effect into account, leading to improved pile drivability predictions. Four case histories are presented to illustrate the results obtained

  8. Effect of workload setting on propulsion technique in handrim wheelchair propulsion.

    Science.gov (United States)

    van Drongelen, Stefan; Arnet, Ursina; Veeger, Dirkjan H E J; van der Woude, Lucas H V

    2013-03-01

    To investigate the influence of workload setting (speed at constant power, method to impose power) on the propulsion technique (i.e. force and timing characteristics) in handrim wheelchair propulsion. Twelve able-bodied men participated in this study. External forces were measured during handrim wheelchair propulsion on a motor driven treadmill at different velocities and constant power output (to test the forced effect of speed) and at power outputs imposed by incline vs. pulley system (to test the effect of method to impose power). Outcome measures were the force and timing variables of the propulsion technique. FEF and timing variables showed significant differences between the speed conditions when propelling at the same power output (p propulsion technique parameters despite an overall constant power output. Copyright © 2012 IPEM. Published by Elsevier Ltd. All rights reserved.

  9. Effectiveness of reactive case detection for malaria elimination in three archetypical transmission settings: a modelling study.

    Science.gov (United States)

    Gerardin, Jaline; Bever, Caitlin A; Bridenbecker, Daniel; Hamainza, Busiku; Silumbe, Kafula; Miller, John M; Eisele, Thomas P; Eckhoff, Philip A; Wenger, Edward A

    2017-06-12

    reactive case detection or mass drug campaigns. Reactive case detection is recommended only for settings where transmission has recently been reduced rather than all low-transmission settings. This is demonstrated in a modelling framework with strong out-of-sample accuracy across a range of transmission settings while including methodologies for understanding the most resource-effective allocations of health workers. This approach generalizes to providing a platform for planning rational scale-up of health systems based on locally-optimized impact according to simplified stratification.

  10. Assessment in the Private Studio Setting: Supporting Student Learning, Providing Effective Instruction, and Building Faculty-Student Interaction

    Science.gov (United States)

    Laubenthal, Jennifer

    2018-01-01

    A significant amount of literature exists about how to design and implement an effective assessment process for students in a music program, specifically in the classroom setting. This article suggests a framework for incorporating individualized assessment in the private-lesson setting based on effective classroom assessment practices. Many…

  11. Global 21 cm Signal Extraction from Foreground and Instrumental Effects. I. Pattern Recognition Framework for Separation Using Training Sets

    Science.gov (United States)

    Tauscher, Keith; Rapetti, David; Burns, Jack O.; Switzer, Eric

    2018-02-01

    The sky-averaged (global) highly redshifted 21 cm spectrum from neutral hydrogen is expected to appear in the VHF range of ∼20–200 MHz and its spectral shape and strength are determined by the heating properties of the first stars and black holes, by the nature and duration of reionization, and by the presence or absence of exotic physics. Measurements of the global signal would therefore provide us with a wealth of astrophysical and cosmological knowledge. However, the signal has not yet been detected because it must be seen through strong foregrounds weighted by a large beam, instrumental calibration errors, and ionospheric, ground, and radio-frequency-interference effects, which we collectively refer to as “systematics.” Here, we present a signal extraction method for global signal experiments which uses Singular Value Decomposition of “training sets” to produce systematics basis functions specifically suited to each observation. Instead of requiring precise absolute knowledge of the systematics, our method effectively requires precise knowledge of how the systematics can vary. After calculating eigenmodes for the signal and systematics, we perform a weighted least square fit of the corresponding coefficients and select the number of modes to include by minimizing an information criterion. We compare the performance of the signal extraction when minimizing various information criteria and find that minimizing the Deviance Information Criterion most consistently yields unbiased fits. The methods used here are built into our widely applicable, publicly available Python package, pylinex, which analytically calculates constraints on signals and systematics from given data, errors, and training sets.

  12. Geological basis and data set for assessing the long-term safety of the final repository for low- and intermediate-level radioactive wastes at the Wellenberg site (Community of Wolfenschiessen, NW)

    International Nuclear Information System (INIS)

    1993-09-01

    This report forms part of the supporting documentation for the low- and intermediate-level waste repository site selection procedure. The aim of the report is to present the site-specific geological data, and the geosphere database derived therefrom, which were used as a basis for evaluating the long-term safety of a repository at Wellenberg. These data also form a key component of other reports appearing simultaneously with the present one, first on the intercomparison of the four potential sites, (NTB 93-02) and second, on the safety assessment of the Wellenberg site itself (NTB 93-26). The level of detail of the present report is determined by the requirements of the other two reports mentioned, which would include presenting, discussing and justifying the geosphere dataset used in the performance assessment model calculations. The introductory chapter discusses procedures and goals. The second chapter provides an overview of the geographical and geological situation at Wellenberg. Chapter 3 then discusses the planning and progress of the field programme, and the current status of investigations is presented. The fourth chapter presents the geological situation at the Wellenberg site and describes the concept and models formulated on the basis of this information. Chapter 5 derives the performance assessment and engineering datasets, based on the investigations, concepts and modelling exercises described in chapter 4. In summary, it can be said that, to date, the investigation results from Wellenberg have confirmed predictions in all relevant respects and, in some cases, have even exceeded expectations (e.g. in relation to the available volume of host rock). (author) figs., tabs., 141 refs

  13. Cost effectiveness of medical devices to diagnose pre-eclampsia in low-resource settings

    Directory of Open Access Journals (Sweden)

    Zoë M. McLaren

    Full Text Available Background: Maternal mortality remains a major health challenge facing developing countries, with pre-eclampsia accounting for up to 17% of maternal deaths. Diagnosis requires skilled health providers and devices that are appropriate for low-resource settings. This study presents the first cost-effectiveness analysis of multiple medical devices used to diagnose pre-eclampsia in low- and middle-income countries (LMICs. Methods: Blood pressure and proteinuria measurement devices, identified from compendia for LMICs, were included. We developed a decision tree framework to assess the cost-effectiveness of each device using parameter values that reflect the general standard of care based on a survey of relevant literature and expert opinion. We examined the sensitivity of our results using one-way and second-order probabilistic multivariate analyses. Results: Because the disability-adjusted life years (DALYs averted for each device were very similar, the results were influenced by the per-use cost ranking. The most cost-effective device combination was a semi-automatic blood pressure measurement device and visually read urine strip test with the lowest combined per-use cost of $0.2004 and an incremental cost effectiveness ratio of $93.6 per DALY gained relative to a baseline with no access to diagnostic devices. When access to treatment is limited, it is more cost-effective to improve access to treatment than to increase testing rates or diagnostic device sensitivity. Conclusions: Our findings were not sensitive to changes in device sensitivity, however they were sensitive to changes in the testing rate and treatment rate. Furthermore, our results suggest that simple devices are more cost-effective than complex devices. The results underscore the desirability of two design features for LMICs: ease of use and accuracy without calibration. Our findings have important implications for policy makers, health economists, health care providers and

  14. Injury-reduction effectiveness of prescribing running shoes on the basis of foot arch height: summary of military investigations.

    Science.gov (United States)

    Knapik, Joseph J; Trone, Daniel W; Tchandja, Juste; Jones, Bruce H

    2014-10-01

    Secondary analysis of 3 randomized controlled trials. Objective Analysis of studies that examined whether prescribing running shoes on the basis of foot arch height influenced injury risk during military basic training. Prior to 2007, running magazines and running-shoe companies suggested that imprints of the bottom of the feet (plantar shape) could be used as an indication of foot arch height and that this could be used to select individually appropriate types of running shoes. Similar studies were conducted in US Army (2168 men, 951 women), Air Force (1955 men, 718 women), and Marine Corps (840 men, 571 women) basic training. After foot examinations, recruits were randomized to either an experimental or a control group. Recruits in the experimental group selected or were assigned motion-control, stability, or cushioned shoes to match their plantar shape, which represented a low, medium, or high foot arch, respectively. The control group received a stability shoe regardless of plantar shape. Injuries during basic training were assessed from outpatient medical records. Meta-analyses that pooled results of the 3 investigations showed little difference between the experimental and control groups in the injury rate (injuries per 1000 person-days) for either men (summary rate ratio = 0.97; 95% confidence interval [CI]: 0.88, 1.06) or women (summary rate ratio = 0.97; 95% CI: 0.85, 1.08). When injury rates for specific types of running shoes were compared, there were no differences. Selecting running shoes based on arch height had little influence on injury risk in military basic training. Prevention, level 1b.

  15. The hydrodynamic basis of the vacuum cleaner effect in continuous-flow PCNL instruments: an empiric approach and mathematical model.

    Science.gov (United States)

    Mager, R; Balzereit, C; Gust, K; Hüsch, T; Herrmann, T; Nagele, U; Haferkamp, A; Schilling, D

    2016-05-01

    Passive removal of stone fragments in the irrigation stream is one of the characteristics in continuous-flow PCNL instruments. So far the physical principle of this so-called vacuum cleaner effect has not been fully understood yet. The aim of the study was to empirically prove the existence of the vacuum cleaner effect and to develop a physical hypothesis and generate a mathematical model for this phenomenon. In an empiric approach, common low-pressure PCNL instruments and conventional PCNL sheaths were tested using an in vitro model. Flow characteristics were visualized by coloring of irrigation fluid. Influence of irrigation pressure, sheath diameter, sheath design, nephroscope design and position of the nephroscope was assessed. Experiments were digitally recorded for further slow-motion analysis to deduce a physical model. In each tested nephroscope design, we could observe the vacuum cleaner effect. Increase in irrigation pressure and reduction in cross section of sheath sustained the effect. Slow-motion analysis of colored flow revealed a synergism of two effects causing suction and transportation of the stone. For the first time, our model showed a flow reversal in the sheath as an integral part of the origin of the stone transportation during vacuum cleaner effect. The application of Bernoulli's equation provided the explanation of these effects and confirmed our experimental results. We widen the understanding of PCNL with a conclusive physical model, which explains fluid mechanics of the vacuum cleaner effect.

  16. Cost-Effectiveness Analysis of an Automated Medication System Implemented in a Danish Hospital Setting.

    Science.gov (United States)

    Risør, Bettina Wulff; Lisby, Marianne; Sørensen, Jan

    To evaluate the cost-effectiveness of an automated medication system (AMS) implemented in a Danish hospital setting. An economic evaluation was performed alongside a controlled before-and-after effectiveness study with one control ward and one intervention ward. The primary outcome measure was the number of errors in the medication administration process observed prospectively before and after implementation. To determine the difference in proportion of errors after implementation of the AMS, logistic regression was applied with the presence of error(s) as the dependent variable. Time, group, and interaction between time and group were the independent variables. The cost analysis used the hospital perspective with a short-term incremental costing approach. The total 6-month costs with and without the AMS were calculated as well as the incremental costs. The number of avoided administration errors was related to the incremental costs to obtain the cost-effectiveness ratio expressed as the cost per avoided administration error. The AMS resulted in a statistically significant reduction in the proportion of errors in the intervention ward compared with the control ward. The cost analysis showed that the AMS increased the ward's 6-month cost by €16,843. The cost-effectiveness ratio was estimated at €2.01 per avoided administration error, €2.91 per avoided procedural error, and €19.38 per avoided clinical error. The AMS was effective in reducing errors in the medication administration process at a higher overall cost. The cost-effectiveness analysis showed that the AMS was associated with affordable cost-effectiveness rates. Copyright © 2017 International Society for Pharmacoeconomics and Outcomes Research (ISPOR). Published by Elsevier Inc. All rights reserved.

  17. Effectiveness of traditional bone setting in chronic neck pain: randomized clinical trial.

    Science.gov (United States)

    Zaproudina, Nina; Hänninen, Osmo O P; Airaksinen, Olavi

    2007-01-01

    This study evaluates the effectiveness of traditional bone setting (TBS) in chronic neck pain (cNP) compared with conventional physiotherapy (PT) and massage (M). This was a randomized clinical trial. Working-aged employed subjects with cNP (n = 105; 37 men and 68 women; mean age, 41.5 years) were randomized into TBS, PT, and M groups. Follow-up times were 1, 6, and 12 months after the treatments. Neck pain intensity (visual analog scale), perceived disability (Neck Disability Index [NDI]), and neck spine mobility measurements were used as outcomes. Global assessment was evaluated by the subjects (scale from -1 to +10). Data were analyzed using time (pre and post) by group (TBS, PT and M), 2- way analysis of variance for repeated measures. Neck pain decreased and NDI scores improved in all groups 1 month after the treatment (P better after TBS. Neck spine mobility in rotation movements tended to improve significantly better and the frons-knee distance improved more after TBS. One year later, both NDI and neck pain were significantly better after TBS than in reference groups. A significant improvement was reported by 40% to 45.5% of subjects in the PT and M groups and by 68.6% in the TBS group. Bone setters' ability to communicate and to interact with patients was evaluated significantly higher. In the TBS group, the number of sick days was minimal as was the use of painkillers during 1-year follow-up compared to that in the reference groups. Traditional bone setting, which is a soft manual mobilization technique focusing on the muscles, joints, and ligaments, appears to be effective in cNP. Two thirds of subjects experienced it as beneficial, and it seems to be able to improve disability and pain in patients with cNP. Subjective and partially objective benefits of TBS were found in those patients more than after other interventions, and the effects lasted at least for 1 year.

  18. The effects of massage therapy on pain management in the acute care setting.

    Science.gov (United States)

    Adams, Rose; White, Barb; Beckett, Cynthia

    2010-03-17

    Pain management remains a critical issue for hospitals and is receiving the attention of hospital accreditation organizations. The acute care setting of the hospital provides an excellent opportunity for the integration of massage therapy for pain management into the team-centered approach of patient care. This preliminary study evaluated the effect of the use of massage therapy on inpatient pain levels in the acute care setting. The study was conducted at Flagstaff Medical Center in Flagstaff, Arizona-a nonprofit community hospital serving a large rural area of northern Arizona. A convenience sample was used to identify research participants. Pain levels before and after massage therapy were recorded using a 0 - 10 visual analog scale. Quantitative and qualitative methods were used for analysis of this descriptive study. Hospital inpatients (n = 53) from medical, surgical, and obstetrics units participated in the current research by each receiving one or more massage therapy sessions averaging 30 minutes each. The number of sessions received depended on the length of the hospital stay. Before massage, the mean pain level recorded by the patients was 5.18 [standard deviation (SD): 2.01]. After massage, the mean pain level was 2.33 (SD: 2.10). The observed reduction in pain was statistically significant: paired samples t(52) = 12.43, r = .67, d = 1.38, p massage therapy into the acute care setting creates overall positive results in the patient's ability to deal with the challenging physical and psychological aspects of their health condition. The study demonstrated not only significant reduction in pain levels, but also the interrelatedness of pain, relaxation, sleep, emotions, recovery, and finally, the healing process.

  19. Determination of coupling coefficients at various zenith angles of the basis of the cosmic ray azimuth effect

    Science.gov (United States)

    Belskiy, S. A.; Dmitriev, B. A.; Romanov, A. M.

    1975-01-01

    The value of EW asymmetry and coupling coefficients at different zenith angles were measured by means of a double coincidence crossed telescope which gives an opportunity to measure simultaneously the intensity of the cosmic ray hard component at zenith angles from 0 to 84 deg in opposite azimuths. The advantages of determining the coupling coefficients by the cosmic ray azimuth effect as compared to their measurement by the latitudinal effect are discussed.

  20. Mathematical Model Taking into Account Nonlocal Effects of Plasmonic Structures on the Basis of the Discrete Source Method

    Science.gov (United States)

    Eremin, Yu. A.; Sveshnikov, A. G.

    2018-04-01

    The discrete source method is used to develop and implement a mathematical model for solving the problem of scattering electromagnetic waves by a three-dimensional plasmonic scatterer with nonlocal effects taken into account. Numerical results are presented whereby the features of the scattering properties of plasmonic particles with allowance for nonlocal effects are demonstrated depending on the direction and polarization of the incident wave.

  1. Effect of the manipulation of exercise order in the tri-set training system

    Directory of Open Access Journals (Sweden)

    Alex Silva Ribeiro

    2013-07-01

    Full Text Available The aim of this study was to analyze the effect of the manipulation of two different exercise orders using the tn-set system on the motor performance in exercises for the chest. Ten male (25.6 ± 5.7 years, 77.0 ± 5.8 kg, 172.9 ± 5.0 cm, 25.7 ± 1.4 kg/m2 with experience in resistance training underwent two experimental sessions, in which the subjects performed two sequences of exercises for the chest: SEQA (bench press, incline bench press, and peck deck and SEQB (peck deck, incline bench press, and bench press. The load used allowed 8 to 12 repetitions (80% of 1RM in each exercise. A higher number of repetitions (29 ± 2 reps vs. 26 ± 3 reps, P < 0.001 and a greater total overload (resistance used x repetitions performed = 1,942 ± 172 kg vs. 1,728 ± 234 kg, P < 0.001 were observed in SEQB. The results suggest that in the tn-set system the higher number of repetitions and a greater training volume occur when the single-joint exercise is included before multiple-joint exercises.

  2. Vertical integration in medical settings: A brief introduction to its potential effects on professional psychology.

    Science.gov (United States)

    Sumerall, S W; Oehlert, M E; Trent, D D

    1995-12-01

    Vertical integration in medical settings typically involves the merging of independent physicians, physician groups, and hospitals to render an organized health care network. Such systems are considered to be vertical, as they may allow for a seamless continuation of services throughout the range of needs a patient may require. Mergers often result in the redefining of professional services offered in the acquired facility or across the network. As such, mergers have the potential of adversely impacting psychological practices. Professional psychology needs to take a proactive stance in this changing health care landscape. Research regarding empirically validated treatments and effects of psychological interventions on overall health-care costs needs to be properly disseminated to health care administrators to assure their knowledge of the utility of psychological services in the medical setting. Training psychologists to assume leadership positions in health-care institutions, gaining representation on hospital staff boards, and linking psychologists and physicians through collaborative training, to provide improved care, may allow for psychology to influence health care delivery.

  3. Pollen viability and its effect on fruit set of oil palm (Elaeis guineensis Jacq.

    Directory of Open Access Journals (Sweden)

    ALFIN WIDIASTUTI

    2008-01-01

    Full Text Available The research was aimed at studying (1 the decline of pollen viability during storage, and (2 the effect of pollen amount on fruit set of oil palm (Elaeis guineensis Jacq.. The experiment was conducted at PT. Dami Mas Sejahtera and PT. Sinar Mas Agro Resource and Technology (SMART Tbk, Riau from February to August 2004. The first experiment was investigated up to six months storage period in the refrigerator, whereas in the second experiment a randomized complete block design with two factors was used: length of storage, i.e. 0, 1 and 2 months and amount of pollen, i.e. 0.022, 0.044, 0.066, 0.088, and 0.11 g mixed with powder to 10g to pollinate an inflorescence. The result showed that the viability of pollen started to decline three months after storage from about 92% to 83%, and declined to about 75% after six months of storage. Result of the second experiment showed that storage of pollen up to two months did not affect percentage of normal fruit, although the percentage of parthenocarpic fruits was decreased. This could be due to the high viability of pollen as the viability was remained high (about 90% after being stored for two months in the refrigerator. Pollen with high viability could be used in a smaller amount to pollinate a female inflorescence without affecting fruit set of about 70-76%.SD037 had a higher reproductive success than SD038 and SD39.

  4. An improved set of standards for finding cost for cost-effectiveness analysis.

    Science.gov (United States)

    Barnett, Paul G

    2009-07-01

    Guidelines have helped standardize methods of cost-effectiveness analysis, allowing different interventions to be compared and enhancing the generalizability of study findings. There is agreement that all relevant services be valued from the societal perspective using a long-term time horizon and that more exact methods be used to cost services most affected by the study intervention. Guidelines are not specific enough with respect to costing methods, however. The literature was reviewed to identify the problems associated with the 4 principal methods of cost determination. Microcosting requires direct measurement and is ordinarily reserved to cost novel interventions. Analysts should include nonwage labor cost, person-level and institutional overhead, and the cost of development, set-up activities, supplies, space, and screening. Activity-based cost systems have promise of finding accurate costs of all services provided, but are not widely adopted. Quality must be evaluated and the generalizability of cost estimates to other settings must be considered. Administrative cost estimates, chiefly cost-adjusted charges, are widely used, but the analyst must consider items excluded from the available system. Gross costing methods determine quantity of services used and employ a unit cost. If the intervention will affect the characteristics of a service, the method should not assume that the service is homogeneous. Questions are posed for future reviews of the quality of costing methods. The analyst must avoid inappropriate assumptions, especially those that bias the analysis by exclusion of costs that are affected by the intervention under study.

  5. Generalized cost-effectiveness analysis for national-level priority-setting in the health sector

    Directory of Open Access Journals (Sweden)

    Edejer Tessa

    2003-12-01

    Full Text Available Abstract Cost-effectiveness analysis (CEA is potentially an important aid to public health decision-making but, with some notable exceptions, its use and impact at the level of individual countries is limited. A number of potential reasons may account for this, among them technical shortcomings associated with the generation of current economic evidence, political expediency, social preferences and systemic barriers to implementation. As a form of sectoral CEA, Generalized CEA sets out to overcome a number of these barriers to the appropriate use of cost-effectiveness information at the regional and country level. Its application via WHO-CHOICE provides a new economic evidence base, as well as underlying methodological developments, concerning the cost-effectiveness of a range of health interventions for leading causes of, and risk factors for, disease. The estimated sub-regional costs and effects of different interventions provided by WHO-CHOICE can readily be tailored to the specific context of individual countries, for example by adjustment to the quantity and unit prices of intervention inputs (costs or the coverage, efficacy and adherence rates of interventions (effectiveness. The potential usefulness of this information for health policy and planning is in assessing if current intervention strategies represent an efficient use of scarce resources, and which of the potential additional interventions that are not yet implemented, or not implemented fully, should be given priority on the grounds of cost-effectiveness. Health policy-makers and programme managers can use results from WHO-CHOICE as a valuable input into the planning and prioritization of services at national level, as well as a starting point for additional analyses of the trade-off between the efficiency of interventions in producing health and their impact on other key outcomes such as reducing inequalities and improving the health of the poor.

  6. Selective and context-dependent effects of chemical stress across trophic levels at the basis of marine food webs.

    Science.gov (United States)

    Mensens, Christoph; De Laender, Frederik; Janssen, Colin R; Rivera, Frances Camille; Sabbe, Koen; De Troch, Marleen

    2018-04-26

    Human activities increasingly impact the functioning of marine food webs, but anthropogenic stressors are seldom included in ecological study designs. Diet quality, as distinct from just diet quantity, has moreover rarely been highlighted in food web studies in a stress context. We measured the effects of metal and pesticide stress (copper and atrazine) on the contribution of a benthic intertidal diatom community to two processes that are key to the functioning of intertidal systems: biomass (diet quantity) and lipid (diet quality) production. We then examined if stressors affected diatom functioning by selectively targeting the species contributing most to functioning (selective stress effects) or by changing the species' functional contribution (context-dependent effects). Finally, we tested if stress-induced changes in diet quality altered the energy flow to the diatoms' main grazers (harpacticoid copepods). Diatom diet quantity was reduced by metal stress but not by low pesticide levels due to the presence of an atrazine-tolerant, mixotrophic species. Selective effects of the pesticide reduced diatom diet quality by 60% and 75% at low and high pesticide levels respectively, by shifting diatom community structure from dominance by lipid-rich species toward dominance by an atrazine-tolerant, but lipid-poor, species. Context-dependent effects did not affect individual diatom lipid content at low levels of both stressors, but caused diatoms to lose 40% of their lipids at high copper stress. Stress-induced changes in diet quality predicted the energy flow from the diatoms to their copepod consumers, which lost half of their lipids when feeding on diatoms grown under low and high pesticide and high metal stress. Selective pesticide effects were a more important threat for trophic energy transfer than context-dependent effects of both stressors, with shifts in diatom community structure affecting the energy flow to their copepod grazers at stress levels where no

  7. TreeBASIS Feature Descriptor and Its Hardware Implementation

    Directory of Open Access Journals (Sweden)

    Spencer Fowers

    2014-01-01

    Full Text Available This paper presents a novel feature descriptor called TreeBASIS that provides improvements in descriptor size, computation time, matching speed, and accuracy. This new descriptor uses a binary vocabulary tree that is computed using basis dictionary images and a test set of feature region images. To facilitate real-time implementation, a feature region image is binary quantized and the resulting quantized vector is passed into the BASIS vocabulary tree. A Hamming distance is then computed between the feature region image and the effectively descriptive basis dictionary image at a node to determine the branch taken and the path the feature region image takes is saved as a descriptor. The TreeBASIS feature descriptor is an excellent candidate for hardware implementation because of its reduced descriptor size and the fact that descriptors can be created and features matched without the use of floating point operations. The TreeBASIS descriptor is more computationally and space efficient than other descriptors such as BASIS, SIFT, and SURF. Moreover, it can be computed entirely in hardware without the support of a CPU for additional software-based computations. Experimental results and a hardware implementation show that the TreeBASIS descriptor compares well with other descriptors for frame-to-frame homography computation while requiring fewer hardware resources.

  8. The effects of goal involvement on moral behavior in an experimentally manipulated competitive setting.

    Science.gov (United States)

    Sage, Luke; Kavussanu, Maria

    2007-04-01

    In this experiment we examined the effects of task and ego involvement on three measures of moral behavior--prosocial choice, observed prosocial behavior, and observed antisocial behavior--in a competitive setting. We also investigated sex differences in moral behavior. Male (n = 48) and female (n = 48) college students were randomly assigned to a task-involving, an ego-involving, or a control condition. Participants played two 10-min games of table soccer and completed measures of prosocial choice, goal involvement, goal orientation, and demographics. The two games were recorded, and frequencies of prosocial and antisocial behavior were coded. Players assigned to the task-involving condition were higher in prosocial choice than those in the ego-involving or control conditions. Individuals in the ego-involving condition displayed more antisocial behaviors than those in the task-involving or control conditions. Finally, females displayed more prosocial behaviors than males.

  9. Effects of silicon on seed setting rate of rice intersubspecific hybrids.

    Science.gov (United States)

    Li, W-C; Zhang, L; Wang, J; Wang, D; Wang, T-X; Duan, C-X

    2015-09-01

    The present study found semi-sterility in rice intersubspecific hybrids of 'Taichung 65' x 'Guangluai 4' and 'Ludao' x 'Qiuguang'. Embryo sac fertility was evaluated using the overall staining transparent method. The results showed that the embryo sac contained a normal egg cell, normal synergid cells, polar nuclei cells, and antipodal cells, indicating that semi-sterility was caused mainly by pollen semi-sterility. In the pot experiment, the effects of silicon on the seed-setting rate of the two intersubspecific hybrids were examined. The results showed that the rate of anther dehiscence, number of pollen per stigma of Fl plants, potential of pollen grain germination, and fertility of the spikelet were significantly improved by the utilization of silicon fertilizer.

  10. Effects of setting new source performance standards for fluidized-bed combustion systems

    Energy Technology Data Exchange (ETDEWEB)

    1978-02-01

    This study was undertaken for the US Environmental Protection Agency to examine the potential consequences of revisions in New Source Performance Standards (NSPS) on fluidized-bed combustor-based steam electric generators of greater than 250,000,000 Btu. A study of the appropriateness and differential effects of alternate regulatory approaches to the standards-setting process was made. Problems dealing with an emerging technology such as fluidized-bed combustion were emphasized. Finally, an examination was made of the potential benefits of fluidized-bed combustion (FBC) systems relative to conventional coal-fired systems equipped with scrubbers. Information is included on the relative advantages and disadvantages of utility-sized fluidized-bed combustors, the technical consequences of NSPS alternatives, policy implications concerning NSPS for steam-electric generators, and cost models for atmospheric and pressurized FBC systems. (LCL)

  11. Experimental set-up for high-power pulsed X-rays on the basis of a high-current electron accelerator diode with a pointed brass cathode and an aluminum anode target

    International Nuclear Information System (INIS)

    Goncharov, V.K.; Krekoten', O.V.; Makarov, V.V.

    2015-01-01

    The main aim of this article is to assess experimentally the possibility for the development and manufacturing of a high-power pulse X-ray source on the basis of a high-current electron accelerator of the diode type. This task was realized using a vacuum diode with the explosive plasma cathode from brass and an anode of aluminum foil 850 microns thick. As a result of the experiments performed, it is shown that, for this metal of the anode, the component of X-rays, propagating along electron beam motion, has bigger energy weight than the reflected one. The photographic paper placed in a black dense paper holder was used as a sensor. It is necessary to mark that at present the current investigations have a purely qualitative character. At the same time, the authors have succeeded to define an angle of divergence (~90°) of the generated radiation after an aluminum target. The possibility of generating bremsstrahlung and also the energy estimates indicate applicability of this installation in pure research, and application-oriented purposes, for example, for monitoring of the radiation stability of different electronic products. (authors)

  12. Kangaroo mother care in resource-limited settings: implementation, health benefits, and cost-effectiveness

    Directory of Open Access Journals (Sweden)

    Uwaezuoke SN

    2017-06-01

    Full Text Available Samuel N Uwaezuoke Department of Pediatrics, University of Nigeria Teaching Hospital, Ituku–Ozalla, Enugu, Nigeria Abstract: Kangaroo mother care (KMC represents an intervention in low birth weight infants for resource-limited settings which aims to reduce mortality rates by thermoregulation, supporting breastfeeding, and promoting early hospital discharge. In terms of cost and impact on neonatal survival, it has comparative advantages over the conventional method of care (CMC. This paper aimed to review the evidence concerning the progress of KMC implementation, its health benefits, and its cost-effectiveness, especially in developing countries. From the synthesized evidence, KMC was shown to be a useful adjunct to CMC particularly with respect to improving neonatal survival, supporting breastfeeding, and promoting early discharge from the hospital. Substantial progress has been made in its implementation in many developing countries where facility-based KMC has been institutionalized. Despite the cost-effectiveness of KMC in neonatal care, its global implementation is bedeviled with country-specific, multifaceted challenges. In developed countries, there is an implementation gap due to easy accessibility to technology-based CMC. Nevertheless, many developing countries have initiated national policies to scale up KMC services in their domain. Given the major constraints to program implementation peculiar to these resource-limited countries, it has become imperative to boost caregiver confidence and experience using dedicated spaces in the hospital, as well as dedicated staff meant for adequate ambulatory follow-up and continuous health education. Capacity training for health professionals and provision of space infrastructure thus constitute the basic needs which could be funded by International Aid Agencies in order to scale up the program in these settings. Keywords: neonatal care, low birth weight infants, thermoregulation, breastfeeding

  13. Effects of neurofeedback on adult patients with psychiatric disorders in a naturalistic setting.

    Science.gov (United States)

    Cheon, Eun-Jin; Koo, Bon-Hoon; Seo, Wan-Seok; Lee, Jun-Yeob; Choi, Joong-Hyeon; Song, Shin-Ho

    2015-03-01

    Few well-controlled studies have considered neurofeedback treatment in adult psychiatric patients. In this regard, the present study investigates the characteristics and effects of neurofeedback on adult psychiatric patients in a naturalistic setting. A total of 77 adult patients with psychiatric disorders participated in this study. Demographic data and neurofeedback states were retrospectively analyzed, and the effects of neurofeedback were evaluated using clinical global impression (CGI) and subjective self-rating scales. Depressive disorders were the most common psychiatric disorders (19; 24.7 %), followed by anxiety disorders (18; 23.4 %). A total of 69 patients (89.6 %) took medicine, and the average frequency of neurofeedback was 17.39 ± 16.64. Neurofeedback was applied to a total of 39 patients (50.6 %) more than 10 times, and 48 patients (62.3 %) received both β/SMR and α/θ training. The discontinuation rate was 33.8 % (26 patients). There was significant difference between pretreatment and posttreatment CGI scores (neurofeedback as an effective complimentary treatment for adult patients with psychiatric disorders.

  14. HPC in Basin Modeling: Simulating Mechanical Compaction through Vertical Effective Stress using Level Sets

    Science.gov (United States)

    McGovern, S.; Kollet, S. J.; Buerger, C. M.; Schwede, R. L.; Podlaha, O. G.

    2017-12-01

    In the context of sedimentary basins, we present a model for the simulation of the movement of ageological formation (layers) during the evolution of the basin through sedimentation and compactionprocesses. Assuming a single phase saturated porous medium for the sedimentary layers, the modelfocuses on the tracking of the layer interfaces, through the use of the level set method, as sedimentationdrives fluid-flow and reduction of pore space by compaction. On the assumption of Terzaghi's effectivestress concept, the coupling of the pore fluid pressure to the motion of interfaces in 1-D is presented inMcGovern, et.al (2017) [1] .The current work extends the spatial domain to 3-D, though we maintain the assumption ofvertical effective stress to drive the compaction. The idealized geological evolution is conceptualized asthe motion of interfaces between rock layers, whose paths are determined by the magnitude of a speedfunction in the direction normal to the evolving layer interface. The speeds normal to the interface aredependent on the change in porosity, determined through an effective stress-based compaction law,such as the exponential Athy's law. Provided with the speeds normal to the interface, the level setmethod uses an advection equation to evolve a potential function, whose zero level set defines theinterface. Thus, the moving layer geometry influences the pore pressure distribution which couplesback to the interface speeds. The flexible construction of the speed function allows extension, in thefuture, to other terms to represent different physical processes, analogous to how the compaction rulerepresents material deformation.The 3-D model is implemented using the generic finite element method framework Deal II,which provides tools, building on p4est and interfacing to PETSc, for the massively parallel distributedsolution to the model equations [2]. Experiments are being run on the Juelich Supercomputing Center'sJureca cluster. [1] McGovern, et.al. (2017

  15. Flipping for success: evaluating the effectiveness of a novel teaching approach in a graduate level setting.

    Science.gov (United States)

    Moraros, John; Islam, Adiba; Yu, Stan; Banow, Ryan; Schindelka, Barbara

    2015-02-28

    opportunities based on problem-solving activities and offer timely feedback/guidance to students. Yet in our study, this teaching style had its fair share of challenges, which were largely dependent on the use and management of technology. Despite these challenges, the Flipped Classroom proved to be a novel and effective teaching approach at the graduate level setting.

  16. Effects of cluster vs. traditional plyometric training sets on maximal-intensity exercise performance

    Directory of Open Access Journals (Sweden)

    Abbas Asadi

    2016-01-01

    Conclusions: Although both plyometric training methods improved lower body maximal-intensity exercise performance, the traditional sets methods resulted in greater adaptations in sprint performance, while the cluster sets method resulted in greater jump and agility adaptations.

  17. The effect of automated alerts on provider ordering behavior in an outpatient setting.

    Directory of Open Access Journals (Sweden)

    2005-09-01

    (5.6% vs. 10.9%, p = 0.03, Generalized Estimating Equations test. The provider also increased ordering of the rule-associated laboratory test when an alert was displayed (39% at baseline vs. 51% during post intervention, p < 0.001. There was a non-statistically significant difference towards less "definite" or "probable" adverse drug events defined by Naranjo scoring (10.3% at baseline vs. 4.3% during postintervention, p = 0.23. CONCLUSION: Providers will adhere to alerts and will use this information to improve patient care. Specifically, in response to drug-laboratory interaction alerts, providers will significantly increase the ordering of appropriate laboratory tests. There may be a concomitant change in adverse drug events that would require a larger study to confirm. Implementation of rules technology to prevent medication errors could be an effective tool for reducing medication errors in an outpatient setting.

  18. HIGHLY EFFECTIVE CHEMICAL MODIFIERS FOR PRODUCTION OF CONCRETES WITH PRE-SET PROPERTIES

    Directory of Open Access Journals (Sweden)

    Tkach Evgeniya Vladimirovna

    2012-10-01

    Full Text Available The paper demonstrates the application of industrial by-products and recycled materials. Waterproofing admixtures improve the structure and the properties of the cement stone. Development and preparation of highly effective waterproofing modifiers of durable effect, as well as development of the process procedure parameters, including mixing, activation, heat treatment, etc. are to be implemented. The composition of waterproofing modifiers is to be fine-tuned to synergize the behaviour of various ingredients of cement systems to assure the substantial improvement of their strength, freeze- and corrosion resistance. Multi-functional waterproofing admixtures were used to produce highly effective modified concretes. The key idea of the new method of modifying cement-based building materials is that the waterproofing admixture concentration is to exceed 10% of the weight of the binding agent within the per-unit weight of the cement stone, given that its strength does not deteriorate. GKM-type modifier coupled with organo-mineral waterproofing admixture concentration agent GT-M may be recommended for mass use in the manufacturing of hydraulic concrete and reinforced concrete products. Overview of their practical implementation has proven that waterproofing modifier GKM-S, if coupled with waterproofing admixture concentration agent GT-M, improves the corrosion control inside the cement stone and makes it possible to manufacture durable concrete and reinforced concrete products that demonstrate pre-set physical and processing behaviour. Comprehensive concrete modification by modifier GKM-S and waterproofing admixture concentration agent GT-M may be regarded as one of the most ambitious methods of production of highly effective waterproof concretes.

  19. Molecular Basis of the Anti-Cancer Effects of Genistein Isoflavone in LNCaP Prostate Cancer Cells.

    Directory of Open Access Journals (Sweden)

    Hartmann J

    2011-03-01

    Full Text Available Background: Prostate cancer is the most common form of non-skin cancer within the United States and the second leading cause of cancer deaths. Survival rates for the advanced disease remain relatively low, and conventional treatments may be accompanied by significant side effects. As a result, current research is aimed at alternative or adjuvant treatments that will target components of the signal transduction, cell-cycle and apoptosis pathways, to induce cell death with little or no toxic side effects to the patient. In this study, we investigated the effect of genistein isoflavone, a soy derivative, on expression levels of genes involved in these pathways. The mechanism of genistein-induced cell death was also investigated. The chemosensitivity of the LNCaP prostate cancer cells to genistein was investigated using ATP and MTS assays, and a caspase binding assay was used to determine apoptosis induction. Several molecular targets were determined using cDNA microarray and RT-PCR analysis.Results: The overall data revealed that genistein induces cell death in a time- and dose-dependent manner, and regulates expression levels of several genes involved in carcinogenesis and immunity. Several cell-cycle genes were down-regulated, including the mitotic kinesins, cyclins and cyclin-dependent kinases. Various members of the Bcl-2 family of apoptotic proteins were also affected. The DefB1 and the HLA membrane receptor genes involved in immunogenicity were also up-regulated.Conclusion: The results indicate that genistein inhibits growth of the hormone-dependent prostate cancer cells, LNCaP, via apoptosis induction through regulation of some of the genes involved in carcinogenesis of many tumors, and immunogenicity. This study augments the potential phytotherapeutic and immunotherapeutic significance of genistein isoflavone.

  20. Neurotoxic effects of methylcyclopentadienyl manganese tricarbonyl (MMT) in the mouse: basis of MMT-induced seizure activity.

    Science.gov (United States)

    Fishman, B E; McGinley, P A; Gianutsos, G

    1987-08-01

    Methylcyclopentadienyl manganese tricarbonyl (MMT) is an organic manganese-containing compound which is used as an additive in unleaded gasoline. One neurotoxic effect of MMT in mice is seizure activity. In this study, seizures were observed in mice treated with MMT in propylene glycol or corn oil. The LD50 associated with seizure activity was lower in mice receiving MMT in propylene glycol (152 mg/kg) than in those receiving MMT in corn oil (999 mg/kg). Manganese concentrations in the brains of mice which showed seizure activity due to MMT were higher than in those that did not (2.45 micrograms/g vs. 1.14 micrograms/g for MMT treated in propylene glycol and 3.25 micrograms/g vs. 1.63 micrograms/g for MMT in corn oil). Mice treated with manganese chloride (MnCl2) showed increases in brain manganese comparable to those of the mice showing seizure activity due to MMT, but exhibited no sign of seizure activity. MMT in non-lethal seizure-inducing doses had no effect on the accumulation of 4-aminobutyric acid (GABA) in mouse brain. However, MMT inhibited the binding of t-[3H]t-butylbicycloorthobenzoate [3H]-TBOB (a ligand for the GABA-A-receptor linked chloride channel) in mouse brain membranes with an IC50 value of 22.8 microM. The data suggest that MMT (organic manganese) or a closely related metabolite and not elemental manganese itself is responsible for the seizure activity observed. The seizure activity may be the result of an inhibitory effect of MMT at the GABA-A receptor linked chloride channel.

  1. Neurotoxic effects of methylcyclopentadienyl manganese tricarbonyl (MMT) in the mouse: basis of MMT-induced seizure activity

    International Nuclear Information System (INIS)

    Fishman, B.E.; McGinley, P.A.; Gianutsos, Gerald

    1987-01-01

    Methylcyclopentadienyl manganese tricarbonyl (MMT) is an organic manganese-containing compound which is used as an additive in unleaded gasoline. One neurotoxic effect of MMT in mice is seizure activity. In this study, seizures were observed in mice treated with MMT in propylene glycol or corn oil. The LD 50 associated with seizure activity was lower in mice receiving MMT in propylene glycol (152 mg/kg) than in those receiving MMT in corn oil (999 mg/kg). Manganese concentrations in the brains of mice which showed seizure activity due to MMT were higher than in those than did not (2.45 μg/g vs, l.14 μg/g for MMT treated in propylene glycol and 3.25 μg/g vs. l.63 μg/g for MMT in corn oil). Mice treated with manganese chloride (MnCl 2 ) showed increases in brain manganese comparable to those of the mice showing seizure activity due to MMT, but exhibited no sign of seizure activity. MMT in non-lethal seizure-inducing doses had no effect on the accumulation of 4-aminobutyric acid (GABA) in mouse brain. However, MMT inhibited the binding of t-[ 3 H] t-butylbicycloorthobenzoate [ 3 H]-TBOB (a ligand for the GABA-A-receptor linked chloride channel) in mouse brain membranes with an IC 50 value of 22.8 μM. The data suggest that MMT (organic manganese) or a closely related metabolite and not elemental manganese itself is responsible for the seizure activity observed. The seizure activity may be the result of an inhibitory effect of MMT at the GABA-A receptor linked chloride channel. 20 refs. (author)

  2. Evaluation of Safety in a Radiation Oncology Setting Using Failure Mode and Effects Analysis

    International Nuclear Information System (INIS)

    Ford, Eric C.; Gaudette, Ray; Myers, Lee; Vanderver, Bruce; Engineer, Lilly; Zellars, Richard; Song, Danny Y.; Wong, John; DeWeese, Theodore L.

    2009-01-01

    Purpose: Failure mode and effects analysis (FMEA) is a widely used tool for prospectively evaluating safety and reliability. We report our experiences in applying FMEA in the setting of radiation oncology. Methods and Materials: We performed an FMEA analysis for our external beam radiation therapy service, which consisted of the following tasks: (1) create a visual map of the process, (2) identify possible failure modes; assign risk probability numbers (RPN) to each failure mode based on tabulated scores for the severity, frequency of occurrence, and detectability, each on a scale of 1 to 10; and (3) identify improvements that are both feasible and effective. The RPN scores can span a range of 1 to 1000, with higher scores indicating the relative importance of a given failure mode. Results: Our process map consisted of 269 different nodes. We identified 127 possible failure modes with RPN scores ranging from 2 to 160. Fifteen of the top-ranked failure modes were considered for process improvements, representing RPN scores of 75 and more. These specific improvement suggestions were incorporated into our practice with a review and implementation by each department team responsible for the process. Conclusions: The FMEA technique provides a systematic method for finding vulnerabilities in a process before they result in an error. The FMEA framework can naturally incorporate further quantification and monitoring. A general-use system for incident and near miss reporting would be useful in this regard.

  3. The impact of mindfulness on leadership effectiveness in a health care setting: a pilot study.

    Science.gov (United States)

    Wasylkiw, Louise; Holton, Judith; Azar, Rima; Cook, William

    2015-01-01

    The purpose of this paper is to examine the impact of mindfulness awareness practice (MAP) on mid-level health-care managers' leadership. In total, 11 mid-level health-care managers in eastern Canada took part in an intensive weekend retreat and a follow-up webinar on mindfulness awareness. Perceived stress and leadership effectiveness were assessed pre- and post-intervention (i.e. four and eight weeks). A control group (n=10) also completed the same measures twice. Additionally, informants (n=28) provided assessments of participants' leadership pre- and post-intervention. Follow-up interviews were carried out with eight participants 12-16 weeks post-intervention. In comparison to controls, retreat participants showed significant increases in mindfulness and corresponding decreases in stress that were sustained across eight weeks post-retreat; retreat participants reported significant positive changes in their leadership effectiveness that were corroborated by informants. Qualitative data, however, suggest that sustaining a mindfulness practice presents significant challenges to middle managers in a health care setting. The findings are useful to management working in health services that are plagued by increasing demands and changes. Despite the small sample and lack of random assignment, the pilot data support the efficacy of MAP in improving leadership. Little empirical research supports the claim that MAP enhances leadership. The present study employed a mixed methods approach to address this gap and demonstrates the potential benefits of MAP among mid-level managers.

  4. Effectiveness of transmucosal sedation for special needs populations in the ambulatory care setting.

    Science.gov (United States)

    Tetef, Sue

    2014-12-01

    Transmucosal is an alternative route for administering medications (ie, dexmedetomidine, midazolam, naloxone) that can be effective for procedural or moderate sedation in patients with special needs when other routes are not practical or are contraindicated. Special needs populations include children, older adults, pregnant and breast-feeding women, and people with disabilities or conditions that limit their ability to function and cope. Understanding the perioperative nurse's role in the care of patients receiving medications via the transmucosal route can lead to better clinical outcomes. Successful use of the transmucosal route requires knowledge of when to administer a medication, how often and how much of a medication should be administered, the onset and duration of action, the adverse effects or contraindications, and the key benefits. In addition, a case study approach suggests that transmucosal sedation can decrease patient stress and anxiety related to undergoing medical procedures or surgery in the ambulatory care setting. Copyright © 2014 AORN, Inc. Published by Elsevier Inc. All rights reserved.

  5. Links between causal effects and causal association for surrogacy evaluation in a gaussian setting.

    Science.gov (United States)

    Conlon, Anna; Taylor, Jeremy; Li, Yun; Diaz-Ordaz, Karla; Elliott, Michael

    2017-11-30

    Two paradigms for the evaluation of surrogate markers in randomized clinical trials have been proposed: the causal effects paradigm and the causal association paradigm. Each of these paradigms rely on assumptions that must be made to proceed with estimation and to validate a candidate surrogate marker (S) for the true outcome of interest (T). We consider the setting in which S and T are Gaussian and are generated from structural models that include an unobserved confounder. Under the assumed structural models, we relate the quantities used to evaluate surrogacy within both the causal effects and causal association frameworks. We review some of the common assumptions made to aid in estimating these quantities and show that assumptions made within one framework can imply strong assumptions within the alternative framework. We demonstrate that there is a similarity, but not exact correspondence between the quantities used to evaluate surrogacy within each framework, and show that the conditions for identifiability of the surrogacy parameters are different from the conditions, which lead to a correspondence of these quantities. Copyright © 2017 John Wiley & Sons, Ltd.

  6. Nitrogen deficiency in maize. I. Effects on crop growth, development, dry matter partitioning, and kernel set

    International Nuclear Information System (INIS)

    Uhart, S.A.; Andrade, F.H.

    1995-01-01

    Variations in N availability affect growth and development of maize (Zea mays L.) and may lead to changes in crop physiological conditions at flowering and in kernel set. The objectives of this study were (i) to establish the effect of N availability on crop development, crop radiation interception, radiation use efficiency, and dry matter partitioning; and (ii) to study the relationship between kernel number and crop growth at flowering and between kernel number and crop N accumulation at flowering. Three experiments with a commercial hybrid (DK636) were carried out under field conditions at the INTA Balcarce Experimental Station, Argentina, without water limitations. The treatments consisted of different radiation levels, obtained by shading, combined with different levels of N availability obtained by the addition of N fertilizer or organic matter to immobilize N. Nitrogen deficiencies delayed both vegetative and reproductive phenological development, slightly reduced leaf emergence rate, and strongly diminished leaf expansion rate and leaf area duration. Nitrogen deficiencies reduced radiation interception as much as radiation use efficiency and their effects on the ear dry mater/total dry matter ratio at harvest were associated with crop growth rate reductions at flowering. Dry matter partitioning to reproductive sinks at flowering and the ear dry matter/total dry matter ratio at harvest were reduced by N shortages. Significant relationships between kernel number and N accumulation rate or crop growth rate at flowering were fitted by linear + plateau functions with thresholds above which kernel number and grain yield did not increase

  7. The Experience and Effectiveness of Nurse Practitioners in Orthopaedic Settings: A Comprehensive Systematic Review.

    Science.gov (United States)

    Taylor, Anita; Staruchowicz, Lynda

    This review asks "What is the experience and effectiveness of nurse practitioners in orthopaedic settings"?The objective of the quantitative component of this review is to synthesise the best available evidence on effectiveness of orthopaedic nurse practitioner specific care on patient outcomes and process indicators.The objective of the qualitative component of this review is to synthesise the best available evidence on the experience of becoming or being an orthopaedic nurse practitioner in relation to role development, role implementation and (ongoing) role evaluation.The objective of the text and opinion component of this review is to synthesise the best available evidence of the contemporary discourse on the effectiveness and experience of nurse practitioners in orthopaedic settings. Nurse practitioner roles have emerged in response to areas of unmet healthcare needs in a variety of settings. Nurse practitioners first evolved in the United States 40 years ago in response to a shortage of primary health care physicians. Nurse practitioners filled the void by providing access to primary health care services where otherwise there was none. Nurse practitioners comprise one branch of advanced nursing practice in the US along with Nurse Anaesthetists (NA), Clinical Nurse Specialists (CNS) and Nurse Midwives (NM). Canada soon followed America's lead by establishing the nurse practitioner role in 1967. Canada has two areas of advanced nursing practice, namely nurse practitioner and clinical nurse specialist; they are moving towards introducing nurse anaesthetists currently. The nurse practitioner role was introduced into the United Kingdom 20 years ago.There is commonality amongst the definition and characteristics of Nurse Practitioner (NP)/Advanced Practice Nurse (APN) role and practice internationally in terms of education, practice standards and regulation; operationally there is variability however. Australia's progress with nurse practitioners is very much

  8. About possibility of creation of ecologically pure, safe nuclear power plants on the basis of high-effective resonant neutron interaction with splitting substances

    International Nuclear Information System (INIS)

    Irdyncheyev, L.A.; Malofeyev, A.M.; Frid, E.S.; Abramov, E.P.

    1993-01-01

    Currently the most important problem in nuclear engineering is creation of ecologically pure, safe nuclear power plants in the context of real danger of global ecological pollution of the environment with long-lived fission products and the resultant transuranium nuclides. The problem can be solved by creating nuclear power plants on the basis of high-effective resonant interaction (HERI). Such power plants would provide the total cycle, including nuclear fuel production (Plutonium-239 from Uranium-238), combustion and waste products salvaging by way of transformation of radioactive nuclides into stable isotopes

  9. Increasing the Variety of Foods Consumed by a Picky Eater: Generalization of Effects across Caregivers and Settings

    Science.gov (United States)

    Valdimarsdottir, Hildur; Halldorsdottir, Lilja Yr; Sigurdardottir, Zuilma Gabriela

    2010-01-01

    A multiple baseline across settings was used to evaluate the effects of differential reinforcement of alternative behavior, nonremoval of the fork (Hoch, Babbitt, Coe, Krell, & Hackbert, 1994), and stimulus fading on consumption of food rejected previously. The study was conducted in two separate settings, and caregivers were trained in the…

  10. Effective and cost-effective clinical trial recruitment strategies for postmenopausal women in a community-based, primary care setting.

    Science.gov (United States)

    Butt, Debra A; Lock, Michael; Harvey, Bart J

    2010-09-01

    Little evidence exists to guide investigators on the effectiveness and cost-effectiveness of various recruitment strategies in primary care research. The purpose of this study is to describe the effectiveness and cost-effectiveness of eight clinical trial recruitment methods for postmenopausal women in a community-based setting. A retrospective analysis of the yield and cost of eight different recruitment methods: 1) family physician (FP) recruiters, 2) FP referrals, 3) community presentations, 4) community events, 5) newsletters, 6) direct mailings, 7) posters, and 8) newspaper advertisements that were used to recruit postmenopausal women to a randomized clinical trial (RCT) evaluating the effectiveness of gabapentin in treating hot flashes. We recruited 197 postmenopausal women from a total of 904 screened, with 291 of the remainder being ineligible and 416 declining to participate. Of the 904 women screened, 34 (3.8%) were from FP recruiters and 35 (3.9%) were from other FP referrals while 612 (67.7%) resulted from newspaper advertisements. Of the 197 women enrolled, 141 (72%) were from newspaper advertisements, with 26 (13%) following next from posters. Word of mouth was identified as an additional unanticipated study recruitment strategy. Metropolitan newspaper advertising at $112.73 (Canadian) per enrolled participant and posters at $119.98 were found to be cost-effective recruitment methods. Newspaper advertisements were the most successful method to recruit postmenopausal women into a community-based, primary care RCT. Copyright 2010 Elsevier Inc. All rights reserved.

  11. Effect of a polyethylene-lined administration set on the availability of diazepam injection.

    Science.gov (United States)

    Hancock, B G; Black, C D

    1985-02-01

    Delivery of diazepam through a polyethylene-lined i.v. administration set and through a polyvinyl chloride (PVC) set was compared. Diazepam was prepared in concentrations of 50 mg/500 mL and 100 mg/500 mL in 0.9% sodium chloride injection and 5% dextrose injection in glass containers. Diazepam concentrations were measured by high-performance liquid chromatography at 0 through 5 hours in samples collected simultaneously from the glass solution containers and from the distal ends of a PVC administration set and a polyethylene-lined (non-PVC) set. Flow rates of 50 and 100 mL/hr were tested. For the non-PVC sets, diazepam concentration in the infusate was not significantly different from concentration in the glass container at any sampling time. The overall percentage of diazepam recovered was 100.7 +/- 6.8%. For the PVC sets, diazepam concentration in the infusate was less than in the container at all sampling times, and the overall percentage of diazepam recovered was 65.4 +/- 13.3% (significantly different from delivery for the non-PVC sets). Delivery through the non-PVC sets was not affected by flow rate, type of solution, or concentration of diazepam. For infusion periods of up to five hours, delivery of diazepam through polyethylene-lined i.v. administration sets was superior to delivery through polyvinyl chloride sets.

  12. Reassessment of the differential effects of ultraviolet and ionizing radiation on HIV promoter: the use of cell survival as the basis for comparisons

    International Nuclear Information System (INIS)

    Beer, J.Z.; Olvey, K.M.; Lee, W.; Zmudzka, B.Z.

    1994-01-01

    Effects of different radiation treatments on the human immunodeficiency virus-1 (HIV) promoter were reassessed for exposures comparable to those encountered in clinical or cosmetic practice, using survival of the host cell as a basis for comparisons. The exposures were performed with two ultraviolet radiation sources commonly used as medical or cosmetic devices (UVASUN 2000 and FS20 lamps), a germicidal (G15T8) lamp and an X-ray machine. The UVC component of the FS20 lamp was filtered out. The emission spectra of the lamps were determined. The characteristics of these sources allowed us to discriminate among effects of UVA1 (340-400 nm), UVB + UVA2 (280-340 nm) and UVC (254 nm) radiations. Effects of irradiation were ascertained using cultures of HeLa cells stably transfected with the HIV promoter linked to a reporter-chloramphenicol acetyl transferase-gene. (Author)

  13. A depth-averaged debris-flow model that includes the effects of evolving dilatancy. I. physical basis

    Science.gov (United States)

    Iverson, Richard M.; George, David L.

    2014-01-01

    To simulate debris-flow behaviour from initiation to deposition, we derive a depth-averaged, two-phase model that combines concepts of critical-state soil mechanics, grain-flow mechanics and fluid mechanics. The model's balance equations describe coupled evolution of the solid volume fraction, m, basal pore-fluid pressure, flow thickness and two components of flow velocity. Basal friction is evaluated using a generalized Coulomb rule, and fluid motion is evaluated in a frame of reference that translates with the velocity of the granular phase, vs. Source terms in each of the depth-averaged balance equations account for the influence of the granular dilation rate, defined as the depth integral of ∇⋅vs. Calculation of the dilation rate involves the effects of an elastic compressibility and an inelastic dilatancy angle proportional to m−meq, where meq is the value of m in equilibrium with the ambient stress state and flow rate. Normalization of the model equations shows that predicted debris-flow behaviour depends principally on the initial value of m−meq and on the ratio of two fundamental timescales. One of these timescales governs downslope debris-flow motion, and the other governs pore-pressure relaxation that modifies Coulomb friction and regulates evolution of m. A companion paper presents a suite of model predictions and tests.

  14. Basis for paleoenvironmental interpretation of magnetic properties of sediment from Upper Klamath Lake (Oregon): Effects of weathering and mineralogical sorting

    Science.gov (United States)

    Rosenbaum, J.G.; Reynolds, R.L.

    2004-01-01

    Studies of magnetic properties enable reconstruction of environmental conditions that affected magnetic minerals incorporated in sediments from Upper Klamath Lake. Analyses of stream sediment samples from throughout the catchment of Upper Klamath Lake show that alteration of Fe-oxide minerals during subaerial chemical weathering of basic volcanic rocks has significantly changed magnetic properties of surficial deposits. Titanomagnetite, which is abundant both as phenocrysts and as microcrystals in fresh volcanic rocks, is progressively destroyed during weathering. Because fine-grained magnetite is readily altered due to large surface-to-volume ratios, weathering causes an increase in average magnetic grain size as well as reduction in the quantity of titanomagnetite both absolutely and relative to hematite. Hydrodynamic mineralogical sorting also produces differences in magnetic properties among rock and mineral grains of differing sizes. Importantly, removal of coarse silicate and Fe-oxide grains by sorting concentrated extremely fine-grained magnetite in the resulting sediment. The effects of weathering and sorting of minerals cannot be completely separated. These processes combine to produce the magnetic properties of a non-glacial lithic component of Upper Klamath Lake sediments, which is characterized by relatively low magnetite content and coarse magnetic grain size. Hydrodynamic sorting alone causes significant differences between the magnetic properties of glacial flour in lake sediments and of fresh volcanic rocks in the catchment. In comparison to source volcanic rocks, glacial flour in the lake sediment is highly enriched in extremely fine-grained magnetite.

  15. Effective knowledge management as basis for holistic knowledge engineering – Knowledge as the key asset of an organization

    Directory of Open Access Journals (Sweden)

    Svetlana Lazović

    2013-03-01

    Full Text Available In knowledge management , human resources are in the foreground and their value is constantly rising. In the eyes of modern managers knowledge is the key asset of an organization. Effective management and management of knowledge processes are central preoccupations of modern managers and, at the same time, the most prominent feature of a knowledge-based organization. Like innovation and creativity, knowledge needs to be encouraged and treated with due care. Commitment to acquisition of new knowledge depends on how the interpersonal relationships are managed in an organization, therefore, those responsible for knowledge processes, the so-called modern knowledge managers, will develop partnership relation- ships with all members of their organization. In the core of such partnerships lie competences of individual employees and their creative application of knowledge. By encouraging learning, discussions and opinion exchange as well as personal and professional growth of their employees, management in knowledge-based organizations is improving the quality of work, and consequently, generation of new knowledge and their organization’s competitive advantage.

  16. Molecular basis for the effects of zinc deficiency on spermatogenesis: An experimental study in the Sprague-dawley rat model

    Directory of Open Access Journals (Sweden)

    Alexander E Omu

    2015-01-01

    Full Text Available Introduction: The objective of this study is to investigate the molecular mechanisms underlying the effects of zinc deficiency on spermatogenesis in the Sprague-Dawley (SD rat. Materials and Methods: Three groups of eight adult male SD rats were maintained for 4 weeks on a normal diet as control, zinc deficient diet and zinc deficient diet with zinc supplementation of 28 mg zinc/kg body weight respectively. Using standard techniques, the following parameters were compared between the three groups of experimental animals at the end of 4 weeks: (a Serum zinc, magnesium (Mg, copper (Cu, selenium (Se and cadmium (Cd, (b serum sex hormones, malondialdehyde (MDA, superoxide dismutase (SOD and glutathione peroxidase (GPX, (c interleukin-4 (IL-4, tumor necrosis factor-alpha (TNF-α, Bcl-2, Bax and caspase-3 expression in the testes, (d assessment of apoptosis of testicular cells using electron microscopy and (e testicular volume and histology using the orchidometer and Johnsen score, respectively. Results: The zinc deficient group showed a reduction of testicular volume, serum concentrations of Zn, Cu, Se, Mg, SOD, GPX, IL-4, Bcl-2 and testosterone (P < 0.05, as well as increased levels of serum Cd, MDA and tissue TNF-α, Bax, caspase-3 and apoptosis of the germ cells (P < 0.05 compared with control and zinc supplementation groups. Conclusion: Zinc deficiency is associated with impaired spermatogenesis because of reduced testosterone production, increased oxidative stress and apoptosis. These findings suggest that zinc has a role in male reproduction.

  17. Effect of fatty acids on functional properties of normal wheat and waxy wheat starches: A structural basis.

    Science.gov (United States)

    Wang, Shujun; Wang, Jinrong; Yu, Jinglin; Wang, Shuo

    2016-01-01

    The effects of three saturated fatty acids on functional properties of normal wheat and waxy wheat starches were investigated. The complexing index (CI) of normal wheat starch-fatty acid complexes decreased with increasing carbon chain length. In contrast, waxy wheat starch-fatty acid complexes presented much lower CI. V-type crystalline polymorphs were formed between normal wheat starch and three fatty acids, with shorter chain fatty acids producing more crystalline structure. FTIR and Raman spectroscopy presented the similar results with XRD. The formation of amylose-fatty acid complex inhibited granule swelling, gelatinization progression, retrogradation and pasting development of normal wheat starch, with longer chain fatty acids showing greater inhibition. Amylopectin can also form complexes with fatty acids, but the amount of complex was too little to be detected by XRD, FTIR, Raman and DSC. As a consequence, small changes were observed in the functional properties of waxy wheat starch with the addition of fatty acids. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. Effect of a tailored physical activity intervention delivered in general practice settings: results of a randomized controlled trial

    NARCIS (Netherlands)

    Sluijs, van E.M.F.; Poppel - Bruinvels, van M.N.M.; Twisk, J.W.R.; Paw, M.J.M. Chin A; Calfas, K.J.; Mechelen, van W.

    2005-01-01

    OBJECTIVES: We evaluated the effectiveness of a minimal intervention physical activity strategy (physician-based assessment and counseling for exercise [PACE]) applied in general practice settings in the Netherlands. METHODS: Randomization took place at the general practice level. Participants were

  19. Effect of a tailored physical activity intervention delivered in general practice settings: results of a randomized controlled trial

    NARCIS (Netherlands)

    van Sluijs, E.M.F.; van Poppel-Bruinvels, M.N.M.; Twisk, J.W.R.; Chin A Paw, M.J.M.; Calfas, K.J.; van Mechelen, W.

    2005-01-01

    Objectives. We evaluated the effectiveness of a minimal intervention physical activity strategy (physician-based assessment and counseling for exercise [PACE]) applied in general practice settings in the Netherlands. Methods. Randomization took place at the general practice level. Participants were

  20. A core outcome set for studies evaluating the effectiveness of prepregnancy care for women with pregestational diabetes.

    LENUS (Irish Health Repository)

    Egan, Aoife M

    2017-04-01

    The aim of this study was to develop a core outcome set (COS) for trials and other studies evaluating the effectiveness of prepregnancy care for women with pregestational (pre-existing) diabetes mellitus.

  1. An Index to Measure Effects of a Declining Area of Set-aside Land on Habitat-connectivity in Denmark

    DEFF Research Database (Denmark)

    Levin, Gregor

    2009-01-01

    In Denmark, agriculture occupies 28,000 km² or 65% of the land. As a consequence, habitats for wild species are mainly characterized by small patches, surrounded by intensive agriculture. Due to extensive agricultural management, set-aside land can spatially connect habitats and thus positively...... affect habitat connectivity, which is of importance to the survival of wild species. In 2008 set-aside schemes were abolished, leading to a considerable re-cultivation of former set-aside land and consequently to a decline in the area of set-aside land from 6% of all agricultural land in 2007 to 3...... to natural habitats, would typically not be re-cultivated. I developed an indicator aiming to measure the effect of the reduced area of set-aside land on habitat-connectivity. For a raster-map with a resolution of 25x25 meters, the indicator combines the distance to habitats with the area percentage of set...

  2. Neural basis of postural focus effect on concurrent postural and motor tasks: phase-locked electroencephalogram responses.

    Science.gov (United States)

    Huang, Cheng-Ya; Zhao, Chen-Guang; Hwang, Ing-Shiou

    2014-11-01

    Dual-task performance is strongly affected by the direction of attentional focus. This study investigated neural control of a postural-suprapostural procedure when postural focus strategy varied. Twelve adults concurrently conducted force-matching and maintained stabilometer stance with visual feedback on ankle movement (visual internal focus, VIF) and on stabilometer movement (visual external focus, VEF). Force-matching error, dynamics of ankle and stabilometer movements, and event-related potentials (ERPs) were registered. Postural control with VEF caused superior force-matching performance, more complex ankle movement, and stronger kinematic coupling between the ankle and stabilometer movements than postural control with VIF. The postural focus strategy also altered ERP temporal-spatial patterns. Postural control with VEF resulted in later N1 with less negativity around the bilateral fronto-central and contralateral sensorimotor areas, earlier P2 deflection with more positivity around the bilateral fronto-central and ipsilateral temporal areas, and late movement-related potential commencing in the left frontal-central area, as compared with postural control with VIF. The time-frequency distribution of the ERP principal component revealed phase-locked neural oscillations in the delta (1-4Hz), theta (4-7Hz), and beta (13-35Hz) rhythms. The delta and theta rhythms were more pronounced prior to the timing of P2 positive deflection, and beta rebound was greater after the completion of force-matching in VEF condition than VIF condition. This study is the first to reveal the neural correlation of postural focusing effect on a postural-suprapostural task. Postural control with VEF takes advantage of efficient task-switching to facilitate autonomous postural response, in agreement with the "constrained-action" hypothesis. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. EcAMSat: Effect of Space-Flight on Antibiotic Resistance of a Pathogenic Bacterium and its Genetic Basis

    Science.gov (United States)

    Matin, A. C.; Benoit, M.; Chin. M.; Chinn, T. N.; Cohen, A.; Friedericks, C.; Henschke, M. B.; Keyhan, M.; Lera, M. P.; Padgen, M. R.; hide

    2015-01-01

    Human immune response is compromised in space and incidence of urinary tract infections (UTI) in astronauts has been reported. We have found that the causative agent of UTI, the uropathogenic Escherichia coli, becomes more resistant to gentamicin (Gm), which is commonly used to treat this disease, under modeled microgravity conditions (MMG), the increase being controlled by the stress response master regulator, ss. While the wild type bacterium becomes virtually invincible under MMG, the strain missing this sigma factor barely survives. We report here preparatory ground work for testing this finding in space flight on a nanosatellite. We have shown that the effect of Gm treatment on culture viability is directly correlated to increased Alamar Blue (AB) reduction; we have identified conditions to keep the experimental elements - the bacterial cultures, Gm, and AB - in a state of viability and potency to permit successful spaceflight experimentation given the necessary constraints. Spaceflight kinetics of AB reduction will be transmitted from the satellite via telemetry. The PharmaSat hardware previously used for space experimentation with yeast was modified to permit studies with bacteria by reducing the filter pore size and increasing fluidics volume to enable more fluid exchanges. Several verification tests have been run using the nanosatellite's flight software and prototype hardware. Cells were grown to stationary phase to induce the ss-controlled stress resistance and treated with Gm. Without Gm, the mutant took longer than the wild type to reduce the AB; this time difference increased almost 8 fold at 55 µg/mL Gm concentration. Thus, using flight hardware the mutant shows similarly increased sensitivity to Gm compared to the wild type to that found in our pilot microtiter plate experiments. Previous inflight experiments have given contradictory results concerning bacterial antibiotic resistance; none has yet explored the involvement of specific genes in this

  4. Antagonizing SET augments the effects of radiotherapy in hepatocellular carcinoma through reactivating PP2A-mediated AKT downregulation.

    Science.gov (United States)

    Huang, Chao-Yuan; Hung, Man-Hsin; Shih, Chi-Ting; Hsieh, Feng-Shu; Kuo, Chiung-Wen; Tsai, Ming-Hsien; Chang, Shih-Shin; Hsiao, Yung-Jen; Chen, Li-Ju; Chao, Tzu-I; Chen, Kuen-Feng

    2018-06-18

    Increasing evidence suggests that SET functions as an oncoprotein and promotes cancer survival and therapeutic resistance. However, whether SET affects radiotherapy (RT)-mediated anti-cancer effects has not yet been explored. Here, we investigated the impact of SET on RT sensitivity in hepatocellular carcinoma (HCC). Using colony and hepatosphere formation assay, we found that RT-induced proliferative inhibition was critically associated with SET expression. Next, we tested a novel SET antagonist, EMQA, in combination with RT. We showed that additive use of EMQA significantly enhanced the effects of RT against HCC in vitro and in vivo. Notably, compared to mice receiving either RT or EMQA alone, the growth of PLC5 xenografted tumor in mice receiving RT plus EMQA was significantly reduced without compromising treatment tolerability. Furthermore, we proved that antagonizing SET to restore PP2A-mediated p-AKT downregulation was responsible for the synergism between EMQA and RT. Our data demonstrate a new oncogenic property of SET, and provide preclinical evidence that combining a SET antagonist and RT may be effective for treatment of HCC. Further investigation is warranted to validate the clinical relevance of this approach. The American Society for Pharmacology and Experimental Therapeutics.

  5. Effectiveness of Teamwork in an Integrated Care Setting for Patients with COPD: Development and Testing of a Self-Evaluation Instrument for Interprofessional Teams

    Directory of Open Access Journals (Sweden)

    Anneke N Van Dijk-de Vries

    2016-04-01

    Full Text Available Introduction: Teamwork between healthcare providers is conditional for the delivery of integrated care. This study aimed to assess the usefulness of the conceptual framework Integrated Team Effectiveness Model for developing and testing of the Integrated Team Effectiveness Instrument. Theory and methods: Focus groups with healthcare providers in an integrated care setting for people with chronic obstructive pulmonary disease (COPD were conducted to examine the recognisability of the conceptual framework and to explore critical success factors for collaborative COPD practice out of this framework. The resulting items were transposed into a pilot instrument. This was reviewed by expert opinion and completed 153 times by healthcare providers. The underlying structure and internal consistency of the instrument were verified by factor analysis and Cronbach’s alpha. Results: The conceptual framework turned out to be comprehensible for discussing teamwork effectiveness. The pilot instrument measures 25 relevant aspects of teamwork in integrated COPD care. Factor analysis suggested three reliable components: teamwork effectiveness, team processes and team psychosocial traits (Cronbach’s alpha between 0.76 and 0.81. Conclusions and discussion: The conceptual framework Integrated Team Effectiveness Model is relevant in developing a practical full-spectrum instrument to facilitate discussing teamwork effectiveness. The Integrated Team Effectiveness Instrument provides a well-founded basis to self-evaluate teamwork effectiveness in integrated COPD care by healthcare providers. Recommendations are provided for the improvement of the instrument.

  6. Effectiveness of Teamwork in an Integrated Care Setting for Patients with COPD: Development and Testing of a Self-Evaluation Instrument for Interprofessional Teams.

    Science.gov (United States)

    Van Dijk-de Vries, Anneke N; Duimel-Peeters, Inge G P; Muris, Jean W; Wesseling, Geertjan J; Beusmans, George H M I; Vrijhoef, Hubertus J M

    2016-04-08

    Teamwork between healthcare providers is conditional for the delivery of integrated care. This study aimed to assess the usefulness of the conceptual framework Integrated Team Effectiveness Model for developing and testing of the Integrated Team Effectiveness Instrument. Focus groups with healthcare providers in an integrated care setting for people with chronic obstructive pulmonary disease (COPD) were conducted to examine the recognisability of the conceptual framework and to explore critical success factors for collaborative COPD practice out of this framework. The resulting items were transposed into a pilot instrument. This was reviewed by expert opinion and completed 153 times by healthcare providers. The underlying structure and internal consistency of the instrument were verified by factor analysis and Cronbach's alpha. The conceptual framework turned out to be comprehensible for discussing teamwork effectiveness. The pilot instrument measures 25 relevant aspects of teamwork in integrated COPD care. Factor analysis suggested three reliable components: teamwork effectiveness, team processes and team psychosocial traits (Cronbach's alpha between 0.76 and 0.81). The conceptual framework Integrated Team Effectiveness Model is relevant in developing a practical full-spectrum instrument to facilitate discussing teamwork effectiveness. The Integrated Team Effectiveness Instrument provides a well-founded basis to self-evaluate teamwork effectiveness in integrated COPD care by healthcare providers. Recommendations are provided for the improvement of the instrument.

  7. Using the ferroelectric/ferroelastic effect at cryogenic temperatures for set-and-hold actuation

    Science.gov (United States)

    Steeves, J. B.; Golinveaux, F. S.; Lynch, C. S.

    2018-06-01

    The ferroelectric and ferroelastic properties of lead-zirconate-titanate (PZT) based stack actuators have been characterized at temperatures down to 25 K and under various levels of constant compressive stress. Experiments indicate that the coercive field and magnitude of strain at the coercive field display an inverse relationship with temperature. A factor of 5.5 increase in coercive field, and a factor of 4.3 increase in strain is observed at 25 K in comparison to the room-temperature conditions. This information was used to induce non-180° domain wall motion in the material through the application of electric fields at or near the coercive field. The change in remanent strain accompanying these effects was shown to increase in magnitude as temperature decreased, reaching values of 2000 ppm at 25 K. This behavior was also shown to be temporally stable even under compressive loads. Additionally, it was demonstrated that the material can be returned to its original strain state through a repolarizing electric field. This switchable behavior could be exploited for future set-and-hold type actuators operating at cryogenic temperatures.

  8. Effects of a physical activity programme in the school setting on physical fitness in preschool children.

    Science.gov (United States)

    Latorre-Román, P A; Mora-López, D; García-Pinillos, F

    2018-05-01

    The purpose of this study was to examine the effects of a 10-week aerobic games programme on physical fitness. One hundred eleven children, aged 3 to 6 years, participated in this study; 60 children were male (age: 4.28 ± 0.61 years old), and 51 were female (age 4.59 ± 0.49 years old). Participants were randomly assigned to an experimental group (EG; n = 56) and a control group (CG; n = 55). A fitness test battery previously validated for preschoolers was used. The children in the EG performed 3 weekly training sessions of physical activity in a classroom during a 10-week period. Every EG session lasted about 30 min. There were no significant differences in any variable in the pretest between groups. In the posttest, the EG achieved better results in horizontal jump and sprint. In relation to posttest-pretest differences, the EG showed a greater increase in horizontal jump, sprint, and endurance. An aerobic games programme in the school setting improved physical fitness in preschool children. © 2018 John Wiley & Sons Ltd.

  9. Effect of purified oat β-glucan on fermentation of set-style yogurt mix.

    Science.gov (United States)

    Singh, Mukti; Kim, Sanghoon; Liu, Sean X

    2012-08-01

    Effect of oat β-glucan on the fermentation of set-style yogurt was investigated by incorporating 0%, 0.1%, 0.2%, 0.3%, 0.4%, and 0.5% of purified oat β-glucan into the yogurt mix. It was found that levels up to 0.3% resulted in yogurts with quality characteristics similar to the control yogurt. Higher levels of β-glucan however retarded the fermentation process with noticeable difference in the characteristics of the yogurt. Examination of the morphologies of yogurt with and without β-glucan revealed that β-glucan formed aggregates with casein micelle and did not form phase-separated domains. This research demonstrated that β-glucan could be added to yogurt up to 0.3%, which meets the nutrient guidelines, to have added nutritional benefits. Yogurt is known for its beneficial effects on human health and nutrition. Yogurt production and consumption is increasing in the United States every year. However, it is lacking in β-glucans, which are recognized for their nutritional importance as functional bioactive ingredients. The main objective was to develop and characterize low-fat yogurts with added β-glucan. This research demonstrated that β-glucan could be added to yogurt up to 0.3%, which meets the nutrient guidelines for added nutritional benefits, without affecting the characteristics of yogurt significantly. This study will benefit the dairy industry by generating new products offering healthy alternatives. Journal of Food Science © 2012 Institute of Food Technologists® No claim to original US government works.

  10. The effectiveness of nurse-delivered aromatherapy in an acute care setting.

    Science.gov (United States)

    Johnson, Jill R; Rivard, Rachael L; Griffin, Kristen H; Kolste, Alison K; Joswiak, Denise; Kinney, Mary Ellen; Dusek, Jeffery A

    2016-04-01

    To examine the use and effectiveness of essential oil therapeutic interventions on pain, nausea, and anxiety, when provided by nurses to patients in acute hospital settings across a large health system. This study expands upon the limited body of literature on aromatherapy use among inpatients. Retrospective, effectiveness study using data obtained from electronic health records. Ten Allina Health hospitals located in Minnesota and western Wisconsin. Nurse-delivered aromatherapy. Change in patient-reported pain, anxiety, and nausea, rated before and after receiving aromatherapy using a numeric rating scale (0-10). There were 10,262 hospital admissions during the study time frame in which nurse-delivered aromatherapy was part of patient care. The majority of admissions receiving aromatherapy were females (81.71%) and white (87.32%). Over 75% of all aromatherapy sessions were administered via inhalation. Lavender had the highest absolute frequency (49.5%) of use regardless of mode of administration, followed by ginger (21.2%), sweet marjoram (12.3%), mandarin (9.4%), and combination oils (7.6%). Sweet marjoram resulted in the largest single oil average pain change at -3.31 units (95% CI: -4.28, -2.33), while lavender and sweet marjoram had equivalent average anxiety changes at -2.73 units, and ginger had the largest single oil average change in nausea at -2.02 units (95% CI: -2.55, -1.49). Essential oils generally resulted in significant clinical improvements based on their intended use, although each oil also showed ancillary benefits for other symptoms. Future research should explore use of additional essential oils, modes of administration, and different patient populations. Copyright © 2016. Published by Elsevier Ltd.

  11. Safety Basis Report

    International Nuclear Information System (INIS)

    R.J. Garrett

    2002-01-01

    As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities

  12. Safety Basis Report

    Energy Technology Data Exchange (ETDEWEB)

    R.J. Garrett

    2002-01-14

    As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities.

  13. A Quasi-Experimental Study of the Effects of Teacher Training on Attitudes towards Inclusion Settings

    Science.gov (United States)

    Woodward, Jillian

    2017-01-01

    Least restrictive environment (LRE) is defined as teaching children with disabilities alongside non-disabled children; these children have not been identified as students with disabilities. An inclusion setting is the integration of students with disabilities in the general education setting to provide the least restrictive environment. Inclusion…

  14. How Good Is Good Enough? Educational Standard Setting and Its Effect on African American Test Takers

    Science.gov (United States)

    Caines, Jade; Engelhard, George, Jr.

    2012-01-01

    Standard setting (the process of establishing minimum passing scores on high-stakes exams) is a highly evaluative and policy-driven process. It is a common belief that standard setting panels should be diverse and representative. There is concern, however, that panelists with varying characteristics may differentially influence the results of the…

  15. Effects of goal setting on fear of failure in young elite athletes

    DEFF Research Database (Denmark)

    Wikman, Johan Michael; Stelter, Reinhard; Melzer, Marcus

    2014-01-01

    recommendations was used as intervention. The goal-setting group (n = 33) attended 12 weekly, one-hour goal-setting sessions, while the control group (n = 16) did not. A Danish version of the short form of the Achievement Motives Scale-Sport was tested with a confirmatory factor analysis and showed good fit...

  16. On setting NRC alarm thresholds for inventory differences and process unit loss estimators: Clarifying their statistical basis with hypothesis testing methods and error propagation models from Jaech, Bowen and Bennett and IAEA

    International Nuclear Information System (INIS)

    Ong, L.

    1995-01-01

    Major fuel cycle facilities in the US private sector are required to respond-at predetermined alarm levels-to various special nuclear material loss estimators in the material control and accounting (MC and A) area. This paper presents US Nuclear Regulatory Commission (NRC) policy, along with the underlying statistical rationale, for establishing and inspecting the application of thresholds to detect excessive inventory differences (ID). Accordingly, escalating responsive action must be taken to satisfy NRC's MC and A regulations for low-enriched uranium (LEU) fuel conversion/fabrication plants and LEU enrichment facilities. The establishment of appropriate ID detection thresholds depends on a site-specific goal quantity, a specified probability of detection and the standard error of the ID. Regulatory guidelines for ID significance tests and process control tests conducted by licensees with highly enriched uranium are similarly rationalized in definitive hypothesis testing including null and alternative hypotheses; statistical efforts of the first, second, third, and fourth kinds; and suitable test statistics, uncertainty estimates, prevailing assumptions, and critical values for comparisons. Conceptual approaches are described in the context of significance test considerations and measurement error models including the treatment of so called ''systematic error variance'' effects as observations of random variables in the statistical sense

  17. Effect of set up time on sublethal repair in multifield fractionated radiotherapy

    International Nuclear Information System (INIS)

    Kehwar, T.S.; Beriwal, Sushil; Sharma, S.C.

    1998-01-01

    The sublethal repair between two doses given with a variable time interval for mammalian cells in tissue culture was first demonstrated successfully by Elkind and Sutton. Subsequently on the basis of concept of sublethal damage repair between fractions, the radio therapists and radio biologists realized that dose can be increased by increasing the small size fractions. This concept is successfully being used in modern radiotherapy

  18. Probing community nurses' professional basis

    DEFF Research Database (Denmark)

    Schaarup, Clara; Pape-Haugaard, Louise; Jensen, Merete Hartun

    2017-01-01

    Complicated and long-lasting wound care of diabetic foot ulcers are moving from specialists in wound care at hospitals towards community nurses without specialist diabetic foot ulcer wound care knowledge. The aim of the study is to elucidate community nurses' professional basis for treating...... diabetic foot ulcers. A situational case study design was adopted in an archetypical Danish community nursing setting. Experience is a crucial component in the community nurses' professional basis for treating diabetic foot ulcers. Peer-to-peer training is the prevailing way to learn about diabetic foot...... ulcer, however, this contributes to the risk of low evidence-based practice. Finally, a frequent behaviour among the community nurses is to consult colleagues before treating the diabetic foot ulcers....

  19. Authorization basis requirements comparison report

    Energy Technology Data Exchange (ETDEWEB)

    Brantley, W.M.

    1997-08-18

    The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation.

  20. Authorization basis requirements comparison report

    International Nuclear Information System (INIS)

    Brantley, W.M.

    1997-01-01

    The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation

  1. Integrating hypermedia into the environmental education setting: Developing a program and evaluating its effect

    Science.gov (United States)

    Parker, Tehri Davenport

    1997-09-01

    This study designed, implemented, and evaluated an environmental education hypermedia program for use in a residential environmental education facility. The purpose of the study was to ascertain whether a hypermedia program could increase student knowledge and positive attitudes toward the environment and environmental education. A student/computer interface, based on the theory of social cognition, was developed to direct student interactions with the computer. A quasi-experimental research design was used. Students were randomly assigned to either the experimental or control group. The experimental group used the hypermedia program to learn about the topic of energy. The control group received the same conceptual information from a teacher/naturalist. An Environmental Awareness Quiz was administered to measure differences in the students' cognitive understanding of energy issues. Students participated in one on one interviews to discuss their attitudes toward the lesson and the overall environmental education experience. Additionally, members of the experimental group were tape recorded while they used the hypermedia program. These tapes were analyzed to identify aspects of the hypermedia program that promoted student learning. The findings of this study suggest that computers, and hypermedia programs, can be integrated into residential environmental education facilities, and can assist environmental educators in meeting their goals for students. The study found that the hypermedia program was as effective as the teacher/naturalist for teaching about environmental education material. Students who used the computer reported more positive attitudes toward the lesson on energy, and thought that they had learned more than the control group. Students in the control group stated that they did not learn as much as the computer group. The majority of students had positive attitudes toward the inclusion of computers in the camp setting, and stated that they were a good

  2. Effects of incivility in clinical practice settings on nursing student burnout.

    Science.gov (United States)

    Babenko-Mould, Yolanda; Laschinger, Heather K S

    2014-10-31

    To examine the relationship between nursing students' exposure to various forms of incivility in acute care practice settings and their experience of burnout. Given that staff nurses and new nurse graduates are experiencing incivility and burnout in the workplace, it is plausible that nursing students share similar experiences in professional practice settings. A cross-sectional survey design was used to assess Year 4 nursing students' (n=126) perceptions of their experiences of incivility and burnout in the clinical learning environment. Students completed instruments to assess frequency of uncivil behaviors experienced during the past six months from nursing staff, clinical instructors, and other health professionals in the acute care practice setting and to measure student burnout. Reported incidences of incivility in the practice setting were related to burnout. Higher rates of incivility, particularly from staff nurses, were associated with higher levels of both components of burnout (emotional exhaustion and cynicism).

  3. Data sets for manuscript titled Unexpected benefits of reducing aerosol cooling effects

    Data.gov (United States)

    U.S. Environmental Protection Agency — These data sets were created using extensive model simulation results from the WRF-CMAQ model, population distributions, and through the use of an health impact...

  4. Exploring the effect of sound and music on health in hospital settings: A narrative review.

    Science.gov (United States)

    Iyendo, Timothy Onosahwo

    2016-11-01

    Sound in hospital space has traditionally been considered in negative terms as both intrusive and unwanted, and based mainly on sound levels. However, sound level is only one aspect of the soundscape. There is strong evidence that exploring the positive aspect of sound in a hospital context can evoke positive feelings in both patients and nurses. Music psychology studies have also shown that music intervention in health care can have a positive effect on patient's emotions and recuperating processes. In this way, hospital spaces have the potential to reduce anxiety and stress, and make patients feel comfortable and secure. This paper describes a review of the literature exploring sound perception and its effect on health care. This review sorted the literature and main issues into themes concerning sound in health care spaces; sound, stress and health; positive soundscape; psychological perspective of music and emotion; music as a complementary medicine for improving health care; contradicting arguments concerning the use of music in health care; and implications for clinical practice. Using Web of Science, PubMed, Scopus, ProQuest Central, MEDLINE, and Google, a literature search on sound levels, sound sources and the impression of a soundscape was conducted. The review focused on the role and use of music on health care in clinical environments. In addition, other pertinent related materials in shaping the understanding of the field were retrieved, scanned and added into this review. The result indicated that not all noises give a negative impression within healthcare soundscapes. Listening to soothing music was shown to reduce stress, blood pressure and post-operative trauma when compared to silence. Much of the sound conveys meaningful information that is positive for both patients and nurses, in terms of soft wind, bird twitter, and ocean sounds. Music perception was demonstrated to bring about positive change in patient-reported outcomes such as eliciting

  5. Effect of citric acid on setting reaction and tissue response to β-TCP granular cement.

    Science.gov (United States)

    Fukuda, Naoyuki; Tsuru, Kanji; Mori, Yoshihide; Ishikawa, Kunio

    2017-02-24

    We recently reported that when an acidic calcium phosphate solution is mixed with β-tricalcium phosphate (β-TCP) granules, the resulting dicalcium phosphate dihydrate (DCPD) crystals form bridges between the β-TCP granules, creating a set interconnected porous structure in approximately 1 min. Although this self-setting β-TCP granular cement (β-TCPGC) is useful for clinical applications, the short setting time is a key drawback for handling. In this study, the setting time of β-TCPGC was adjusted with the addition of citric acid, which is a known inhibiter of DCPD crystal growth. As the concentration of citric acid in the acidic calcium phosphate solution increased, the amount of DCPD formation in the set β-TCPGC decreased, and the crystal morphology of DCPD became elongated. β-TCPGC prepared with various citric acid concentrations were used as grafting material in rat calvarial bone defects to evaluate bone regeneration in vivo. Four weeks after implantation, no inflammatory reaction and approximately 20% new bone formation were observed, regardless of the presence or absence of citric acid in the liquid phase of β-TCPGC. We concluded, therefore, that citric acid might be a useful retarder of β-TCPGC setting times.

  6. Effect of Set Potential on Hexavalent Chromium Reduction and Electricity Generation from Biocathode Microbial Fuel Cells

    KAUST Repository

    Huang, Liping

    2011-06-01

    Setting a biocathode potential at ?300 mV improved the subsequent performance of an MFC for Cr(VI) reduction compared to a control (no set potential). With this set potential, the startup time was reduced to 19 days, the reduction of Cr(VI) was improved to 19.7 mg/L d, and the maximum power density was increased to 6.4 W/m3 compared to the control (26 days, 14.0 mg/L d and 4.1 W/m3). Set potentials of ?150 mV and ?300 mV also improved system performance and led to similarly higher utilization of metabolic energy gained (PMEG) than set potentials of +200 mV and ?450 mV. We observed putative pili at ?150 and ?300 mV potentials, and aggregated precipitates on bacterial surfaces in both poised and nonpoised controls. These tests show that there are optimal potentials that can be set for developing a Cr(VI) biocathode. © 2011 American Chemical Society.

  7. Effect of Set Potential on Hexavalent Chromium Reduction and Electricity Generation from Biocathode Microbial Fuel Cells

    KAUST Repository

    Huang, Liping; Chai, Xiaolei; Chen, Guohua; Logan, Bruce E

    2011-01-01

    Setting a biocathode potential at ?300 mV improved the subsequent performance of an MFC for Cr(VI) reduction compared to a control (no set potential). With this set potential, the startup time was reduced to 19 days, the reduction of Cr(VI) was improved to 19.7 mg/L d, and the maximum power density was increased to 6.4 W/m3 compared to the control (26 days, 14.0 mg/L d and 4.1 W/m3). Set potentials of ?150 mV and ?300 mV also improved system performance and led to similarly higher utilization of metabolic energy gained (PMEG) than set potentials of +200 mV and ?450 mV. We observed putative pili at ?150 and ?300 mV potentials, and aggregated precipitates on bacterial surfaces in both poised and nonpoised controls. These tests show that there are optimal potentials that can be set for developing a Cr(VI) biocathode. © 2011 American Chemical Society.

  8. Effect of Different Torque Settings on Crack Formation in Root Dentin.

    Science.gov (United States)

    Dane, Asım; Capar, Ismail Davut; Arslan, Hakan; Akçay, Merve; Uysal, Banu

    2016-02-01

    The aim of the present study was to observe the incidence of cracks in root canal dentin using the ProTaper Universal system (Dentsply Maillefer, Ballaigues, Switzerland) at low- and high-torque settings. Sixty-nine mandibular premolar teeth that had been extracted for different reasons were selected. The teeth were divided into 3 groups: an unprepared control group, a low-torque settings group (SX = 3, S1 = 2, S2 = 1, F1 = 1.5, F2 = 2, F3 = 2, F4 = 2 N/cm), and a high-torque settings group (SX = 4, S1 = 4, S2 = 1.5, F1 = 2, F2 = 3, F3 = 3, F4 = 3 N/cm). After a root canal procedure, all the teeth were horizontally sectioned at 2, 4, 6, and 8 mm from the apex. Then, under a stereomicroscope, all the slices were examined to determine the presence of cracks. A chi-square test was used for data analysis. The significance level was set at P = .05. There were no cracks in the unprepared control group. Vertical root fractures were not observed in any of the groups. There were significantly fewer cracks (17.4% of the sections) in the low-torque group than in the high-torque group (29.4% of the sections) (P torque than at low-torque settings. Copyright © 2016 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

  9. Refining Sunrise/set Prediction Models by Accounting for the Effects of Refraction

    Science.gov (United States)

    Wilson, Teresa; Bartlett, Jennifer L.

    2016-01-01

    Current atmospheric models used to predict the times of sunrise and sunset have an error of one to four minutes at mid-latitudes (0° - 55° N/S). At higher latitudes, slight changes in refraction may cause significant discrepancies, including determining even whether the Sun appears to rise or set. While different components of refraction are known, how they affect predictions of sunrise/set has not yet been quantified. A better understanding of the contributions from temperature profile, pressure, humidity, and aerosols, could significantly improve the standard prediction. Because sunrise/set times and meteorological data from multiple locations will be necessary for a thorough investigation of the problem, we will collect this data using smartphones as part of a citizen science project. This analysis will lead to more complete models that will provide more accurate times for navigators and outdoorsman alike.

  10. Effect of cluster set warm-up configurations on sprint performance in collegiate male soccer players.

    Science.gov (United States)

    Nickerson, Brett S; Mangine, Gerald T; Williams, Tyler D; Martinez, Ismael A

    2018-06-01

    The purpose of this study was to determine if back squat cluster sets (CS) with varying inter-repetition rest periods would potentiate greater sprint performance compared with a traditional set parallel back squat in collegiate soccer players. Twelve collegiate male soccer players (age, 21.0 ± 2.0 years; height, 180.0 ± 9.0 cm; body mass, 79.0 ± 9.5 kg) performed a 20-m sprint prior to a potentiation complex and at 1, 4, 7, and 10 min postexercise on 3 separate, randomized occasions. On each occasion, the potentiation complex consisted of 1 set of 3 repetitions at 85% 1-repetition maximum (1RM) for the traditional parallel back squat. However, on 1 occasion the 3-repetition set was performed in a traditional manner (i.e., continuously), whereas on the other 2 occasions, 30s (CS 30 ) and 60 s (CS 60 ) of rest were allotted between each repetition. Repeated-measures ANOVA revealed greater (p = 0.022) mean barbell velocity on CS 60 compared with the traditional set. However, faster (p < 0.040) 20-m sprint times were observed for CS 30 (3.15 ± 0.16 s) compared with traditional (3.20 ± 0.17 s) only at 10 min postexercise. No other differences were observed. These data suggest that a single cluster set of 3 repetitions with 30-s inter-repetition rest periods at 85% 1RM acutely improves 20-m sprinting performance. Strength and conditioning professionals and their athletes might consider its inclusion during the specific warm-up to acutely improve athletic performance during the onset (≤10 min) of training or competition.

  11. Comparison of the antidepressant effects of venlafaxine and dosulepin in a naturalistic setting

    DEFF Research Database (Denmark)

    Bukh, Jens Drachmann; Jørgensen, Martin Balslev; Dam, Henrik

    2009-01-01

    practice. This study sought to evaluate in a naturalistic setting the treatment outcomes of dosulepin and venlafaxine for patients with depressive episodes. At the university hospital in Copenhagen, Denmark, between 1998 and early 2001, the first-line treatment for psychiatric inpatients with depression...... was dosulepin; after that time, venlafaxine was the first-line medication. We compared the treatment outcomes among inpatients during the respective periods. There was no significant difference in the primary outcome parameters between the two groups. A tendency in favour of dosulepin confirmed by a post...... because of an underpowered design) after replacing dosulepin with venlafaxine as first-line drug for depression in a naturalistic inpatient setting....

  12. Goal setting in practice : the effects of personality and perceptions of the goal-setting process on job satisfaction and goal commitment

    NARCIS (Netherlands)

    Bipp, T.; Kleingeld, P.A.M.

    2011-01-01

    Purpose – The purpose of this study was to investigate how individual perceptions by employees of a goal-setting program and personality traits influence job satisfaction and goal commitment. Design/methodology/approach – Using the German version of Locke and Latham’s goal-setting questionnaire, 97

  13. The effective application of contingency theory in health settings: problems and recommended solutions.

    Science.gov (United States)

    Strasser, S

    1983-01-01

    Contingency theory as a managerial perspective is conceptually elegant, but it may cause a number of unforeseen problems when applied in real work settings. Health care administrators can avoid many of these problems by using a hybrid contingency theory framework that blends the manager's own perceptions and experience with established contingency models.

  14. The effects of climate downscaling technique and observational data set on modeled ecological responses

    Science.gov (United States)

    Afshin Pourmokhtarian; Charles T. Driscoll; John L. Campbell; Katharine Hayhoe; Anne M. K. Stoner

    2016-01-01

    Assessments of future climate change impacts on ecosystems typically rely on multiple climate model projections, but often utilize only one downscaling approach trained on one set of observations. Here, we explore the extent to which modeled biogeochemical responses to changing climate are affected by the selection of the climate downscaling method and training...

  15. The Effect of Preparatory Set on Musical Response in College Students.

    Science.gov (United States)

    Bartel, Lee R.

    1992-01-01

    Presents study results on the cognitive-affective response to music as affected by three dimensions of preparatory set. Explores self-perception of musicality, attitude toward style concepts and valuing of music experiences, and beliefs and expectations of music listening. Concludes that perception of musicality, general attitude, style…

  16. Effect of wheelchair design on wheeled mobility and propulsion efficiency in less-resourced settings

    Directory of Open Access Journals (Sweden)

    Christopher J. Stanfill

    2017-09-01

    Conclusion: Use of wheel-mounted accelerometers as a means to test user mobility proved to be a feasible methodology in rural settings. Variability in wheeled mobility data could be decreased with longer acclimatisation periods. The data suggest that push rim users experience an easier transition to a dual-lever propulsion system.

  17. Price setting in transition: the effect of takeover on a petroleum firm

    Czech Academy of Sciences Publication Activity Database

    Valachy, Juraj

    2002-01-01

    Roč. 2002, č. 197 (2002), s. 1-24 ISSN 1211-3298 R&D Projects: GA AV ČR KSK9058117 Institutional research plan: CEZ:AV0Z7085904 Keywords : ownership structure * price setting * crude oil Subject RIV: AH - Economics

  18. The Effect of Multimodal Feedback on Perceived Exertion on a VR Exercise Setting

    DEFF Research Database (Denmark)

    Bruun-Pedersen, Jon Ram; Andersen, Morten G.; Clemmesen, Mathias M.

    2018-01-01

    This paper seeks to determine if multimodal feedback, from auditory and haptic stimuli, can affect a user’s perceived exertion in a virtual reality setting. A simple virtual environment was created in the style of a desert to minimize the amount of visual distractions; a head mounted display was ...

  19. How to set up an effective national primary angioplasty network: lessons learned from five European countries

    DEFF Research Database (Denmark)

    Knot, Jiri; Widimsky, Petr; Wijns, William

    2009-01-01

    AIMS: Percutaneous coronary interventions (PCI) are used to treat acute and chronic forms of coronary artery disease. While in chronic forms the main goal of PCI is to improve the quality of life, in acute coronary syndromes (ACS) timely PCI is a life-saving procedure - especially in the setting ...

  20. Perceptions of public transport travel time and their effect on choice-sets among car drivers

    NARCIS (Netherlands)

    N.J.A. van Exel (Job); P. Rietveld (Piet)

    2010-01-01

    textabstractCar drivers' perceptions of the quality of alternative travel modes have been identified as a barrier for including these alternatives in their choice sets. The present study investigated the accuracy of car drivers' perceptions of public transport (PT) travel time and the potential

  1. The Categorical Facilitation Effects on L2 Vocabulary Learning in a Classroom Setting

    Science.gov (United States)

    Hoshino, Yuko

    2010-01-01

    In the field of vocabulary acquisition, there have been many studies on the efficacy of word lists. However, very few of these were based on research in a classroom setting, and therefore, their results may not be applicable to standard classroom situations. This study investigated which of the five types of word lists (synonyms, antonyms,…

  2. The effects of awarness of social dilemmas on advertising budget setting: A scenario study

    NARCIS (Netherlands)

    Pruyn, Adriaan T.H.; Riezebos, Rik

    2001-01-01

    In this study, which examines the dynamics involved in setting advertising budgets, the social dilemma theory was applied in an attempt to understand the interdependency problems of advertisers in their investment decisions. In an experiment, a budget decision was made for a company after a period

  3. Effect of workload setting on propulsion technique in handrim wheelchair propulsion

    NARCIS (Netherlands)

    van Drongelen, Stefan; Arnet, Ursina; Veeger, DirkJan (H E. J); van der Woude, Lucas H. V.

    Objective: To investigate the influence of workload setting (speed at constant power, method to impose power) on the propulsion technique (i.e. force and timing characteristics) in handrim wheelchair propulsion. Method: Twelve able-bodied men participated in this study. External forces were measured

  4. Systematic review of peer support for breastfeeding continuation: metaregression analysis of the effect of setting, intensity, and timing.

    Science.gov (United States)

    Jolly, Kate; Ingram, Lucy; Khan, Khalid S; Deeks, Jonathan J; Freemantle, Nick; MacArthur, Christine

    2012-01-25

    To examine the effect of setting, intensity, and timing of peer support on breast feeding. Systematic review and metaregression analysis of randomised controlled trials. Cochrane Library, Medline, CINAHL, the National Research Register, and British Nursing Index were searched from inception or from 1980 to 2011. Review methods Study selection, data abstraction, and quality assessment were carried out independently and in duplicate. Risk ratios and 95% confidence intervals were calculated for individual studies and pooled. Effects were estimated for studies grouped according to setting (high income countries, low or middle income countries, and the United Kingdom), intensity (services in high income countries need to undergo concurrent evaluation.

  5. Investigating the effect of paralogs on microarray gene-set analysis

    LENUS (Irish Health Repository)

    Faure, Andre J

    2011-01-24

    Abstract Background In order to interpret the results obtained from a microarray experiment, researchers often shift focus from analysis of individual differentially expressed genes to analyses of sets of genes. These gene-set analysis (GSA) methods use previously accumulated biological knowledge to group genes into sets and then aim to rank these gene sets in a way that reflects their relative importance in the experimental situation in question. We suspect that the presence of paralogs affects the ability of GSA methods to accurately identify the most important sets of genes for subsequent research. Results We show that paralogs, which typically have high sequence identity and similar molecular functions, also exhibit high correlation in their expression patterns. We investigate this correlation as a potential confounding factor common to current GSA methods using Indygene http:\\/\\/www.cbio.uct.ac.za\\/indygene, a web tool that reduces a supplied list of genes so that it includes no pairwise paralogy relationships above a specified sequence similarity threshold. We use the tool to reanalyse previously published microarray datasets and determine the potential utility of accounting for the presence of paralogs. Conclusions The Indygene tool efficiently removes paralogy relationships from a given dataset and we found that such a reduction, performed prior to GSA, has the ability to generate significantly different results that often represent novel and plausible biological hypotheses. This was demonstrated for three different GSA approaches when applied to the reanalysis of previously published microarray datasets and suggests that the redundancy and non-independence of paralogs is an important consideration when dealing with GSA methodologies.

  6. An extended action for the effective field theory of dark energy: a stability analysis and a complete guide to the mapping at the basis of EFTCAMB

    International Nuclear Information System (INIS)

    Frusciante, Noemi; Papadomanolakis, Georgios; Silvestri, Alessandra

    2016-01-01

    We present a generalization of the effective field theory (EFT) formalism for dark energy and modified gravity models to include operators with higher order spatial derivatives. This allows the extension of the EFT framework to a wider class of gravity theories such as Hořava gravity. We present the corresponding extended action, both in the EFT and the Arnowitt-Deser-Misner (ADM) formalism, and proceed to work out a convenient mapping between the two, providing a self contained and general procedure to translate a given model of gravity into the EFT language at the basis of the Einstein-Boltzmann solver EFTCAMB. Putting this mapping at work, we illustrate, for several interesting models of dark energy and modified gravity, how to express them in the ADM notation and then map them into the EFT formalism. We also provide for the first time, the full mapping of GLPV models into the EFT framework. We next perform a thorough analysis of the physical stability of the generalized EFT action, in absence of matter components. We work out viability conditions that correspond to the absence of ghosts and modes that propagate with a negative speed of sound in the scalar and tensor sector, as well as the absence of tachyonic modes in the scalar sector. Finally, we extend and generalize the phenomenological basis in terms of α-functions introduced to parametrize Horndeski models, to cover all theories with higher order spatial derivatives included in our extended action. We elaborate on the impact of the additional functions on physical quantities, such as the kinetic term and the speeds of propagation for scalar and tensor modes.

  7. From BASIS to MIRACLES

    DEFF Research Database (Denmark)

    Tsapatsaris, Nikolaos; Willendrup, Peter Kjær; E. Lechner, Ruep

    2015-01-01

    Results based on virtual instrument models for the first high-flux, high-resolution, spallation based, backscattering spectrometer, BASIS are presented in this paper. These were verified using the Monte Carlo instrument simulation packages McStas and VITESS. Excellent agreement of the neutron count...... are pivotal to the conceptual design of the next generation backscattering spectrometer, MIRACLES at the European Spallation Source....

  8. Effects of methylphenidate on attentional set-shifting in a genetic model of attention-deficit/hyperactivity disorder.

    Science.gov (United States)

    Cao, Ai-hua; Yu, Lin; Wang, Yu-wei; Wang, Jun-mei; Yang, Le-jin; Lei, Ge-Fei

    2012-02-28

    Although deficits of attentional set-shifting have been reported in individuals with attention deficit/hyperactivity disorder (ADHD), it is rarely examined in animal models. This study compared spontaneously hypertensive rats (SHRs; a genetic animal model of ADHD) and Wistar-Kyoto (WKY) and Sprague-Dawley (SD) rats (normoactive control strains), on attentional set-shifting task (ASST) performance. Furthermore, the dose-effects of methylphenidate (MPH) on attentional set-shifting of SHR were investigated. In experiment 1, ASST procedures were conducted in SHR, WKY and SD rats of 8 each at the age of 5 weeks. Mean latencies at the initial phase, error types and numbers, and trials to criteria at each stage were recorded. In experiment 2, 24 SHR rats were randomly assigned to 3 groups of 8 each-- MPH-L (lower dose), MPH-H (higher dose), and SHR-vehicle groups. From 3 weeks, they were administered 2.5 mg/kg or 5 mg/kg MPH or saline respectively for 14 consecutive days. All rats were tested in the ASST at the age of 5 weeks. The SHRs generally exhibited poorer performance on ASST than the control WKY and SD rats. Significant strain effects on mean latency [F (2, 21) = 639.636, p attentional set-shifting. Our study provides evidence that MPH may improve the SHR's performance on attentional set-shifting and lower dose is more effective than higher dose.

  9. The effects of a social media policy on pharmacy students' facebook security settings.

    Science.gov (United States)

    Williams, Jennifer; Feild, Carinda; James, Kristina

    2011-11-10

    To examine how students entering a doctor of pharmacy (PharmD) program used Facebook privacy settings before and after the college's social media policy was presented to them. The Facebook profiles of all entering first-year pharmacy students across 4 campuses of a college of pharmacy were evaluated. Ten dichotomous variables of interest were viewed and recorded for each student's Facebook account at 3 time points: before the start of the semester, after presentation of the college's social media policy, and at the end of the semester. Data on whether a profile could be found and what portions of the profile were viewable also were collected. After introduction of the policy, a significant number of students increased their security settings (made information not visible to the public) related to Facebook walls, information pages, and links. Making pharmacy students aware of a college's social media policy had a positive impact on their behaviors regarding online security and privacy.

  10. The Cost-Effectiveness of Alternative Instruments for Environmental Protection in a Second-Best Setting

    OpenAIRE

    Lawrence H. Goulder; Ian W. H. Parry; Roberton C. Williams III; Dallas Burtraw

    1998-01-01

    This paper employs analytical and numerical general equilibrium models to examine the costs of achieving pollution reductions under a range of environmental policy instruments in a second-best setting with pre-existing factor taxes. We compare the costs and overall efficiency impacts of emissions taxes, emissions quotas, fuels taxes, performance standards, and mandated technologies, and explore how costs change with the magnitude of pre-existing taxes and the extent of pollution abatement. We...

  11. Effect of Different Tube Potential Settings on Caries Detection using PSP Plate and Conventional Film.

    Science.gov (United States)

    De Melo, Daniela Pita; Cruz, Adriana Dibo; Melo, Saulo Leonardo Sousa; De Farias, Julyanna Filgueiras GonçAlves; Haiter-Neto, Francisco; De Almeida, Solange Maria

    2015-04-01

    To compare intraoral Phosphor Stimulable Plate digital system and intraoral film using different tube settings on incipient proximal caries detection. Five blocks, with five teeth each, were radiographically examined using phosphor plates and F-speed films. The images were acquired in 07 different tube potentials from 50-80 kV. The films were digitized. Three oral radiologists scored the images for the presence of caries using a 5-point rating scale. The areas under ROC curve were calculated. The influence of tube kilovoltage was verified by ANOVA and pair wise comparisons performed using Tukey test. Mean ROC curve areas varied from 0.446-0.628 for digital images and 0.494-0.559 for conventional images. The tube setting of 70 kV presented the best result both for digital and conventional images. Considering the image type separately, 70 kV scored highest followed by 75 and 65 kV for digital images (p=0.084). For conventional image modality, even though 70 kV presented the best result, it did not differ significantly from 80 kV, not differing from 60 and 55 kV, which did not differ from 75, 65 and 50 kV (p=0.53). Phosphor plate digital images seem to be more susceptible to tube setting potential variations then digitized film images.

  12. Effect of Different Tube Potential Settings on Caries Detection using PSP Plate and Conventional Film

    Science.gov (United States)

    Cruz, Adriana Dibo; Melo, Saulo Leonardo Sousa; De Farias, Julyanna Filgueiras GonçAlves; Haiter-Neto, Francisco; De Almeida, Solange Maria

    2015-01-01

    Purpose To compare intraoral Phosphor Stimulable Plate digital system and intraoral film using different tube settings on incipient proximal caries detection. Materials and Methods Five blocks, with five teeth each, were radiographically examined using phosphor plates and F-speed films. The images were acquired in 07 different tube potentials from 50-80 kV. The films were digitized. Three oral radiologists scored the images for the presence of caries using a 5-point rating scale. The areas under ROC curve were calculated. The influence of tube kilovoltage was verified by ANOVA and pair wise comparisons performed using Tukey test. Results Mean ROC curve areas varied from 0.446-0.628 for digital images and 0.494–0.559 for conventional images. The tube setting of 70 kV presented the best result both for digital and conventional images. Considering the image type separately, 70 kV scored highest followed by 75 and 65 kV for digital images (p=0.084). For conventional image modality, even though 70 kV presented the best result, it did not differ significantly from 80 kV, not differing from 60 and 55 kV, which did not differ from 75, 65 and 50 kV (p=0.53). Conclusion Phosphor plate digital images seem to be more susceptible to tube setting potential variations then digitized film images. PMID:26023645

  13. Effects of non-latching blast valves on the source term and consequences of the design-basis accidents in the Device Assembly Facility (DAF)

    International Nuclear Information System (INIS)

    Nguyen, D.H.

    1993-08-01

    The analysis of the Design-Basis Accidents (DBA) involving high explosives (HE) and Plutonium (Pu) in the assembly cell of the Device Assembly Facility (DAF), which was completed earlier, assumed latching blast valves in the ventilation system of the assembly cell. Latching valves effectively sealed a release path through the ventilation duct system. However, the blast valves in the assembly cell, as constructed are actually non-latching valves, and would reopen when the gas pressure drops to 0.5 psi above one atmosphere. Because the reopening of the blast valves provides an additional release path to the environment, and affects the material transport from the assembly cell to other DAF buildings, the DOE/NV DAF management has decided to support an additional analysis of the DAF's DBA to account for the effects of non-latching valves. Three cases were considered in the DAF's DBA, depending on the amount of HE and Pu involved, as follows: Case 1 -- 423 number-sign HE, 16 kg Pu; Case 2 -- 150 number-sign HE 10 kg Pu; Case 3 -- 55 number-sign HE 5 kg Pu. The results of the analysis with non-latching valves are summarized

  14. The effect of an outdoor setting on the transfer of earth science concepts

    Science.gov (United States)

    Simmons, Jerry Marvin

    The ability of students to transfer concepts learned in school to future learning and employment settings is critical to their academic and career success. Concept transfer can best be studied by defining it as a process rather than an isolated event. Preparation for future learning (PFL) is a process definition of transfer which recognizes the student's ability to draw from past experiences, make assumptions, and generate potential questions and strategies for problem resolution. The purpose of this study was to use the PFL definition of concept transfer to examine whether a knowledge-rich outdoor setting better prepares students for future learning of science concepts than the classroom setting alone does. The research hypothesis was that sixth-grade students experiencing a geology-rich outdoor setting would be better prepared to learn advanced earth science concepts than students experiencing classroom learning only. A quasi-experimental research design was used for this study on two non-equivalent, self-contained sixth-grade rural public school classes. After a pretest was given on prior geology knowledge, the outdoor treatment group was taken on a geology-rich field excursion which introduced them to the concepts of mineral formation and mining. The indoor treatment group received exposure to the same concepts in the classroom setting via color slides and identification of mineral specimens. Subsequently, both groups received direct instruction on advanced concepts about mineral formation and mining. They were then given a posttest, which presented the students with a problem-solving scenario and questions related to concepts covered in the direct instruction. A t-test done on pretest data revealed that the indoor treatment group had previously learned classroom geology material significantly better than the outdoor treatment group had. Therefore an analysis of covariance was performed on posttest data which showed that the outdoor treatment group was better

  15. THE MATHEMATICAL BASIS FOR THE THEORY OF JOINT WORK OF THE FOUNDATION AND THE FOUNDATION WITH THE „ARCH” EFFECT

    Directory of Open Access Journals (Sweden)

    TIMCHENKO R. A.

    2016-01-01

    Full Text Available Statement of the problem. The review of the technical solutions of the foundation of buildings and structures revealed a number of significant shortcomings associated with the complexity of structures and a low probability of normal functioning in difficult engineering-geological conditions. When designing the building use and design measures that reduce either the amount of strain-tive effects from the base, or their impact on the structure. Experience in construction has shown that it is not always possible to completely prevent the adverse effects on structures from the base. Therefore, their effect on the structure still considered at the design stage. Purpose. On the basis of experimental and theoretical studies to justify the proposed theory of joint work the plate foundation-selfregulators (PFS with the base, including the theory of plasticity (maximum stress state and soil pressure on roofs with. Conclusion. Of all the discussed features of the joint work the PFS with the base surface is more important "arch" effect, since it is the resultant and explains the stress-strain state (SSS for PFS. Increased design resistance at 15-22% is due to the design of the PFS and the special nature of the formation of the overall limit of the SSS of the base with an increase in load to the limit values. For the construction of the PFS by more uniform distribution of the contact stresses in the ground under the foundation, regardless of the power or influence of the deformation, and large outside the proportional relationship between stress and strain. Establish the boundaries of self-regulation can be obtained by carrying out mathematical modeling of changing the compensatory possibilities of the foundation.

  16. A comparison of methods to separate treatment from self-selection effects in an online banking setting

    NARCIS (Netherlands)

    Gensler, S.; Leeflang, P.S.H.; Skiera, B.

    The literature discusses several methods to control for self-selection effects but provides little guidance on which method to use in a setting with a limited number of variables. The authors theoretically compare and empirically assess the performance of different matching methods and instrumental

  17. The Effects of Task Clarification, Feedback, and Goal Setting on Student Advisors' Office Behaviors and Customer Service

    Science.gov (United States)

    Tittelbach, Danielle; DeAngelis, Maureen; Sturmey, Peter; Alvero, Alicia M.

    2007-01-01

    This study evaluated the effects of feedback, task clarification and goal-setting on office behaviors and customer service of ten undergraduate participants that served as university advisors. A multiple baseline design was implemented across three target behaviors: client greeting, front-desk behaviors, and punctuality. During intervention the…

  18. Evaluating the effects of alternative forest management plans under various physiographic settings using historical records as a reference

    Science.gov (United States)

    Yangjian Zhang; Hong S. He; Stephen R. Shifley; Jian Yang; Brian J. Palik

    2011-01-01

    Using historical General Land Office record as a reference, this study employed a landscape-scale disturbance and succession model to estimate the future cumulative effects of six alternative management plans on the tree species composition for various physiographic settings for the Mark Twain National Forest in Missouri. The results indicate that over a 200-year...

  19. Generating a taxonomy of spatially cued attention for visual discrimination: Effects of judgment precision and set size on attention

    Science.gov (United States)

    Hetley, Richard; Dosher, Barbara Anne; Lu, Zhong-Lin

    2014-01-01

    Attention precues improve the performance of perceptual tasks in many but not all circumstances. These spatial attention effects may depend upon display set size or workload, and have been variously attributed to external noise filtering, stimulus enhancement, contrast gain, or response gain, or to uncertainty or other decision effects. In this study, we document systematically different effects of spatial attention in low- and high-precision judgments, with and without external noise, and in different set sizes in order to contribute to the development of a taxonomy of spatial attention. An elaborated perceptual template model (ePTM) provides an integrated account of a complex set of effects of spatial attention with just two attention factors: a set-size dependent exclusion or filtering of external noise and a narrowing of the perceptual template to focus on the signal stimulus. These results are related to the previous literature by classifying the judgment precision and presence of external noise masks in those experiments, suggesting a taxonomy of spatially cued attention in discrimination accuracy. PMID:24939234

  20. Generating a taxonomy of spatially cued attention for visual discrimination: effects of judgment precision and set size on attention.

    Science.gov (United States)

    Hetley, Richard; Dosher, Barbara Anne; Lu, Zhong-Lin

    2014-11-01

    Attention precues improve the performance of perceptual tasks in many but not all circumstances. These spatial attention effects may depend upon display set size or workload, and have been variously attributed to external noise filtering, stimulus enhancement, contrast gain, or response gain, or to uncertainty or other decision effects. In this study, we document systematically different effects of spatial attention in low- and high-precision judgments, with and without external noise, and in different set sizes in order to contribute to the development of a taxonomy of spatial attention. An elaborated perceptual template model (ePTM) provides an integrated account of a complex set of effects of spatial attention with just two attention factors: a set-size dependent exclusion or filtering of external noise and a narrowing of the perceptual template to focus on the signal stimulus. These results are related to the previous literature by classifying the judgment precision and presence of external noise masks in those experiments, suggesting a taxonomy of spatially cued attention in discrimination accuracy.