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Sample records for level basis-set limits

  1. 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}.

  2. 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

  3. 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

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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...

  9. 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

  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. 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.

  12. 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...

  13. 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

  14. 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.

  15. 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.

  16. 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

  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. 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.

  19. 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...

  20. 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%.

  1. 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}.

  2. 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

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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...

  8. 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...

  9. 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)

  10. 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)

  11. 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.

  12. 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

  13. 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)

  14. On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level

    Czech Academy of Sciences Publication Activity Database

    Dabkowska, I.; Jurečka, Petr; Hobza, Pavel

    2005-01-01

    Roč. 122, č. 20 (2005), 204322-1-204322-9 ISSN 0021-9606 R&D Projects: GA ČR(CZ) GA203/05/0009; GA MŠk(CZ) LC512 Grant - others:PSCSR(PL) 4T09A01224 Institutional research plan: CEZ:AV0Z40550506 Keywords : density-functional-theory * potential-energy surface * stabilization energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.138, year: 2005

  15. 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.

  16. 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.)

  17. 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

  18. 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.

  19. 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.

  20. 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

  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. 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. 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

    and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust "high-speed" computational tool in theoretical chemistry and physics.

  4. 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

    methods and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust “high-speed” computational tool in theoretical chemistry and physics

  5. 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.

  6. 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

  7. 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

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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...

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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...

  20. 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)

  1. Upper Limit for Regional Sea Level Projections

    Science.gov (United States)

    Jevrejeva, Svetlana; Jackson, Luke; Riva, Riccardo; Grinsted, Aslak; Moore, John

    2016-04-01

    With more than 150 million people living within 1 m of high tide future sea level rise is one of the most damaging aspects of warming climate. The latest Intergovernmental Panel on Climate Change report (AR5 IPCC) noted that a 0.5 m rise in mean sea level will result in a dramatic increase the frequency of high water extremes - by an order of magnitude, or more in some regions. Thus the flood threat to the rapidly growing urban populations and associated infrastructure in coastal areas are major concerns for society. Hence, impact assessment, risk management, adaptation strategy and long-term decision making in coastal areas depend on projections of mean sea level and crucially its low probability, high impact, upper range. With probabilistic approach we produce regional sea level projections taking into account large uncertainties associated with Greenland and Antarctica ice sheets contribution. We calculate the upper limit (as 95%) for regional sea level projections by 2100 with RCP8.5 scenario, suggesting that for the most coastlines upper limit will exceed the global upper limit of 1.8 m.

  2. 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

  3. 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....

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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

  9. 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

  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. 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.

  12. 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...

  13. 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

  14. 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

  15. 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.

  16. 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

  17. 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.)

  18. 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

  19. 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.

  20. 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

  1. 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.

  2. 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...

  3. 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

  4. 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

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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...

  10. 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

  11. 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.

  12. 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.

  13. 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.

  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. 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.

  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. 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

  19. 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.

  20. 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.

  1. 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.

  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. 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

  4. 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.

  5. 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.

  6. 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

  7. 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

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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

  14. 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%.

  15. 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.

  16. Maximum penetration level of distributed generation without violating voltage limits

    NARCIS (Netherlands)

    Morren, J.; Haan, de S.W.H.

    2009-01-01

    Connection of Distributed Generation (DG) units to a distribution network will result in a local voltage increase. As there will be a maximum on the allowable voltage increase, this will limit the maximum allowable penetration level of DG. By reactive power compensation (by the DG unit itself) a

  17. 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.

  18. Transmission Level High Temperature Superconducting Fault Current Limiter

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, Gary [SuperPower, Inc., Schenectady, NY (United States)

    2016-10-05

    The primary objective of this project was to demonstrate the feasibility and reliability of utilizing high-temperature superconducting (HTS) materials in a Transmission Level Superconducting Fault Current Limiter (SFCL) application. During the project, the type of high-temperature superconducting material used evolved from 1st generation (1G) BSCCO-2212 melt cast bulk high-temperature superconductors to 2nd generation (2G) YBCO-based high-temperature superconducting tape. The SFCL employed SuperPower's “Matrix” technology, that offers modular features to enable scale up to transmission voltage levels. The SFCL consists of individual modules that contain elements and parallel inductors that assist in carrying the current during the fault. A number of these modules are arranged in an m x n array to form the current-limiting matrix.

  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. 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.

  1. Limited oxygen index levels of impregnated Scots pine wood

    International Nuclear Information System (INIS)

    Tomak, Eylem Dizman; Cavdar, Ayfer Donmez

    2013-01-01

    Highlights: • Scots pine samples were treated with 4 wood preservatives with various concentrations. • Limited oxygen index level was evaluated both for leached and un-leached samples. • All treatments improved fire retardance of samples despite some chemicals leached out. • Samples treated with fireproof agent showed the best results. • LOI of samples treated with boron powder and silicon oil was not changed by leaching. - Abstract: In this study, effect of various concentrations of boron powder, mixture of boric acid and borax, fireproof agent based on liquid blend of limestone, and silicon oil on limited oxygen index levels (LOI) of S. pine wood was investigated. Wood samples were first vacuum treated with the preservatives, and then were subjected to leaching procedure. Samples treated with fireproof agent showed the best results for improving the fire retardancy of wood, furthermore, samples treated with 25%, 50% and 100% of the solution did not burn. Leaching did not considerably change the LOI of wood samples treated with boron powder and silicon oil; however, LOI levels of samples treated with the mixture of boric acid and borax and fireproof agent were affected by leaching procedure probably arising those preservatives did not chemically bond to main wood components. All treatments improved fire retardancy of samples despite some amount of preservatives leached out from wood

  2. Limited oxygen index levels of impregnated Scots pine wood

    Energy Technology Data Exchange (ETDEWEB)

    Tomak, Eylem Dizman, E-mail: eylemdizman@yahoo.com [Forest Industry Engineering Department, Faculty of Forestry, Bursa Technical University, 16200 Bursa (Turkey); Cavdar, Ayfer Donmez [Interior Architecture Department, Faculty of Architecture, Karadeniz Technical University, 61080 Trabzon (Turkey)

    2013-12-10

    Highlights: • Scots pine samples were treated with 4 wood preservatives with various concentrations. • Limited oxygen index level was evaluated both for leached and un-leached samples. • All treatments improved fire retardance of samples despite some chemicals leached out. • Samples treated with fireproof agent showed the best results. • LOI of samples treated with boron powder and silicon oil was not changed by leaching. - Abstract: In this study, effect of various concentrations of boron powder, mixture of boric acid and borax, fireproof agent based on liquid blend of limestone, and silicon oil on limited oxygen index levels (LOI) of S. pine wood was investigated. Wood samples were first vacuum treated with the preservatives, and then were subjected to leaching procedure. Samples treated with fireproof agent showed the best results for improving the fire retardancy of wood, furthermore, samples treated with 25%, 50% and 100% of the solution did not burn. Leaching did not considerably change the LOI of wood samples treated with boron powder and silicon oil; however, LOI levels of samples treated with the mixture of boric acid and borax and fireproof agent were affected by leaching procedure probably arising those preservatives did not chemically bond to main wood components. All treatments improved fire retardancy of samples despite some amount of preservatives leached out from wood.

  3. 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.

  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. 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

  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. Location of the H[+/-] level: Experimental limits for muonium

    International Nuclear Information System (INIS)

    Lichti, R.L.; Chow, K.H.; Gil, J.M.; Stripe, D.L.; Vilao, R.C.; Cox, S.F.J.

    2006-01-01

    The defect energy levels for muonium, a light pseudo-isotope of hydrogen, are investigated to define the equivalent of the H[+/-] level which is predicted to be fixed at a universal energy. Existing results for Mu at donor and acceptor sites in silicon tentatively place Mu[+/-] approximately 0.5eV above the predicted hydrogen level. Measured donor ionization energies in other materials in which two neutral Mu centers are observed define a range for the Mu acceptor energies. We discuss possible reinterpretation of known energies and the current state of investigations to obtain these muonium acceptor levels in order to further refine a determination of the Mu[+/-] energy

  9. Upper limit set for level of lightning activity on Titan

    Science.gov (United States)

    Desch, M. D.; Kaiser, M. L.

    1990-01-01

    Because optically thick cloud and haze layers prevent lightning detection at optical wavelength on Titan, a search was conducted for lightning-radiated signals (spherics) at radio wavelengths using the planetary radioastronomy instrument aboard Voyager 1. Given the maximum ionosphere density of about 3000/cu cm, lightning spherics should be detectable above an observing frequency of 500 kHz. Since no evidence for spherics is found, an upper limit to the total energy per flash in Titan lightning of about 10 to the 6th J, or about 1000 times weaker than that of typical terrestrial lightning, is inferred.

  10. [Limits of cardiac functional adaptation in "top level" resistance athletes].

    Science.gov (United States)

    Carù, B; Righetti, G; Bossi, M; Gerosa, C; Gazzotti, G; Maranetto, D

    2001-02-01

    Sports activity, particularly when performed at high level, provokes cardiovascular adjustments depending on the type of sport and on the level of the load. We evaluated 15 athletes from the Italian national team during a non-agonistic period of cross country skiing, with non-invasive tests including exercise test, color Doppler echocardiography, Holter monitoring, physical examination and standard rest electrocardiogram. Physical examination, rest electrocardiogram, exercise testing and echocardiography were all within the range of the expected values for this type of subjects. Holter monitoring recorded during the periods of agonistic activity revealed significant hypokinetic arrhythmias such as severe bradycardia, pauses, I and II degree atrioventricular blocks, and complete atrioventricular block in 2 cases; these features were not observed on Holter monitoring recorded during the non-agonistic period. The perfect health status of subjects and their racing results may bring about physiological functional adjustments, but these observations suggest the need for a follow-up to evaluate possible pathologic outcomes.

  11. Is the Levels of Processing effect language-limited?

    OpenAIRE

    Baddeley, Alan David; Hitch, Graham James

    2017-01-01

    The concept of Levels of Processing (LOP), proposing that deep coding enhances retention,has played a central role in the study of episodic memory. Evidence has however been based almost entirely on retention of individual words. Across five experiments, we compare LOP effects between visual and verbal stimuli, using judgments of pleasantness as a method of inducing deep encoding and a range of shallow encoding judgments selected so as to be applicable to both verbal and visual stimuli. LOP e...

  12. Taking Open Innovation to the Molecular Level - Strengths and Limitations.

    Science.gov (United States)

    Zdrazil, Barbara; Blomberg, Niklas; Ecker, Gerhard F

    2012-08-01

    The ever-growing availability of large-scale open data and its maturation is having a significant impact on industrial drug-discovery, as well as on academic and non-profit research. As industry is changing to an 'open innovation' business concept, precompetitive initiatives and strong public-private partnerships including academic research cooperation partners are gaining more and more importance. Now, the bioinformatics and cheminformatics communities are seeking for web tools which allow the integration of this large volume of life science datasets available in the public domain. Such a data exploitation tool would ideally be able to answer complex biological questions by formulating only one search query. In this short review/perspective, we outline the use of semantic web approaches for data and knowledge integration. Further, we discuss strengths and current limitations of public available data retrieval tools and integrated platforms.

  13. Limitations of potentiometric oxygen sensors operating at low oxygen levels

    DEFF Research Database (Denmark)

    Lund, Anders; Jacobsen, Torben; Hansen, Karin Vels

    2011-01-01

    The electrochemical processes that limit the range of oxygen partial pressures in which potentiometric oxygen sensors can be used, were analysed using a theoretical and an experimental approach. Electrochemical impedance spectroscopy was performed on porous Pt/yttria stabilised zirconia (YSZ......) electrodes between 10−6 and 0.2 bar and at temperatures between 500 and 950 °C. The flow of oxide ions and electron holes through a sensor cell, with a YSZ electrolyte, were calculated under similar conditions. The oxygen permeation of the sensor cell was insignificant at an oxygen partial pressure of 10......−6 bar for an inlet flow rate higher than 2 L h−1 between 600 and 800 °C. The polarisation resistance measured between 10−6 and 10−4 bar was found to be inversely proportional to the oxygen partial pressure, nearly temperature independent and inversely proportional to the inlet gas flow rate, which shows...

  14. 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

  15. 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

  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. Discussion on the methods for calculation release limits for low-level radioactive waste

    International Nuclear Information System (INIS)

    Cao Fengbo; Liu Xiaochao

    2012-01-01

    The release request for low-level radioactive waste are briefly described in this paper. Associating with the conditions of low-level radioactive waste of some radioactive waste processing station, the methods and gist for calculating release limits for low-level radioactive waste with national release limits and annual effective dose limit for the public or the occupation are discussed. Then release limits for the low-level radioactive waste are also proposed. (authors)

  18. Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the "Gold Standard," CCSD(T) at the Complete Basis Set Limit?

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan; Hobza, Pavel

    2013-01-01

    Roč. 9, č. 5 (2013), s. 2151-2155 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058 Institutional support: RVO:61388963 Keywords : benchmark interaction energies * database * pairs * S66 Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013

  19. 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.; Marshall, Michael S.; Dolgounitcheva, O.; Ortiz, J. V.; Bredas, Jean-Luc; Marom, Noa; Sherrill, C. David

    2016-01-01

    . 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

  20. On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

    DEFF Research Database (Denmark)

    Faber, Rasmus; Buczek, Aneta; Kupka, Teobald

    2017-01-01

    ), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn-Sham density functional theory (DFT) with the B3LYP exchange-correlation functional methods in combination with the second order vibrational perturbation theory (VPT2...

  1. 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.

  2. 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

  3. 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.)

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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

  9. 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.

  10. 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

  11. 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

  12. 21 CFR 109.4 - Establishment of tolerances, regulatory limits, and action levels.

    Science.gov (United States)

    2010-04-01

    ... a food additive, may be established to define a level of contamination at which a food may be... 21 Food and Drugs 2 2010-04-01 2010-04-01 false Establishment of tolerances, regulatory limits, and action levels. 109.4 Section 109.4 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF...

  13. 21 CFR 509.4 - Establishment of tolerances, regulatory limits, and action levels.

    Science.gov (United States)

    2010-04-01

    ... a food additive, may be established to define a level of contamination at which a food may be... 21 Food and Drugs 6 2010-04-01 2010-04-01 false Establishment of tolerances, regulatory limits, and action levels. 509.4 Section 509.4 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF...

  14. Adopted levels and derived limits for Ra-226 and the decision making processes concerning TENORM releases

    International Nuclear Information System (INIS)

    Paschoa, A.S.

    2002-01-01

    A fraction of a primary dose limit can be, in general, agreed upon as a dose related level to be adopted in decision-making processes. In the case of TENORM releases, fractions of primary dose levels for 226 Ra, 228 Ra, and 210 Po may be of particular importance to establish adopted levels for 226 Ra could be adopted at the highest portion of the natural background variation. Above such level, intervention and remedial action levels could also be adopted. All those levels would be fractions of the primary level, but translated in terms of derived limits expressed in practical units. Derived limits would then be calculated by using environmental models. In such approach 'critical groups' would have to be carefully defined and identified. In addition, the size of a critical group would be chosen to be used in environmental modeling. Site specific environmental models and parameters are desirable, though unavailable, or very difficult to obtain, in most cases. Thus, mathematical models and parameters of more generic nature are often used. A sensitive parametric analysis can make a ranking of the parameters used in a model, allowing one to choose how important each parameter will be for the model output. The paper will point out that when using the adopted levels and derived limits, as suggested above, the uncertainties and importance of the parameters entering an environmental model can make the difference for decision makers to take the right or wrong decision, as far as radiological protection is concerned. (author)

  15. Adopted levels and derived limits for Ra-226 and the decision making processes concerning TENORM releases

    International Nuclear Information System (INIS)

    Paschoa, A.S.

    2002-01-01

    A fraction of a primary dose limit can be, in general, agreed upon as a dose related level to be adopted in decision-making processes. In the case of TENORM releases, fractions of primary dose levels for 226 Ra, 228 Ra, and 210 Po may be of particular importance to establish adopted levels and derived limits to guide decision making processes. Thus, for example, a registration level for 226 Ra could be adopted at the highest portion of the natural background variation. Above such level, intervention and remedial action levels could also be adopted. All those levels would be fractions of the primary level, but translated in terms of derived limits expressed in practical units. Derived limits would then be calculated by using environmental models. In such approach 'critical groups' would have to be carefully defined and identified. In addition, the size of a critical group would be chosen to be used in environmental modeling. Site specific environmental models and parameters are desirable, though unavailable, or very difficult to obtain, in most cases. Thus, mathematical models and parameters of more generic nature are often used. A sensitive parametric analysis can make a ranking of the parameters used in a model, allowing one to choose how important each parameter will be for the model output. The paper will point out that when using the adopted levels and derived limits, as suggested above, the uncertainties and importance of the parameters entering an environmental model can make the difference for decision makers to take the right or wrong decision, as far as radiological protection is concerned. (author)

  16. Study on current limiting characteristics of SFCL with two trigger current levels

    International Nuclear Information System (INIS)

    Lim, S.H.

    2010-01-01

    In this paper, the superconducting fault current limiter (SFCL) with two trigger current levels was suggested and its effectiveness through the analysis on the current limiting characteristics was described. The proposed SFCL, which consists of the triggering and the limiting components, can limit the fault current by generating the limiting impedance through two steps according to the amplitude of the initial fault current. In case that the fault happens, the lower initial fault current causes the only superconducting element of the triggering component to be quenched. On the other hand, the higher initial fault current makes both the superconducting elements comprising the triggering and the limiting components of the SFCL to be quenched, which contributes to the higher impedance of the SFCL. Therefore, the effective fault current limiting operation of the SFCL can be performed by generating the SFCL's impedance in proportion to the amplitude of the initial fault current. To confirm the current limiting operation of the proposed SFCL, the short-circuit tests of the SFCL according to the fault angle were carried out and its effective fault current limiting operations could be discussed.

  17. Modernized level limiters for petroleum products during pouring into railway cars

    Energy Technology Data Exchange (ETDEWEB)

    Batrakov, B.P.; Bakshi, A.S.; Efremov, V.A.

    1983-01-01

    The drawbacks of the POUN-1 and POUN-2 pouring limiters are examined and a brief description of the POUN-1M level limiter is given. The device is modernized and is designed for operation with pressure differentials up to 5 kilograms per square centimeter is approved for the premium quality level and is series manufactured by the ''Starorusspribor'' factory. It is noted that at the Neftekhimavtomatika Scientific and Industrial Association factory is planning to manufacture the first industrial series of the POUN-2M level limiters which are designed for pressure differentials up to seven kilograms per square centimeter. Unlike the basic design, the POUN-2M device is equipped with a hydraulic shock and a flow generator which controls the fluid flow rate during the time the sealing valve is closed.

  18. Analysis on current limiting characteristics of a transformer type SFCL with two triggering current levels

    International Nuclear Information System (INIS)

    Lim, Sung-Hun; Ko, Seckcheol; Han, Tae-Hee

    2013-01-01

    Highlights: ► We suggested the transformer type SFCL with two triggering current levels. ► The short-circuit tests for the suggested SFCL was executed. ► The fault angle as the fault conditions to verify its operation was selected. ► The usefulness of the suggested SFCL was confirmed through the short-circuit test. -- Abstract: In this paper, the transformer type superconducting fault current limiter (SFCL) with two triggering current levels was suggested and its current limiting characteristics were analyzed. The structure of the suggested transformer type SFCL with two triggering current levels largely consists of two parts. One is the transformer with two magnetically coupled coils, which correspond to the primary winding and the secondary one connected with one high-T C superconducting (HTSC) element. The other is third coil, or, another secondary winding with one HTSC element, which is wound on the same iron core together with two coils. This suggested transformer type SFCL can limit the fault current by generating its limiting impedance with two different amplitudes, which are dependent on the initial amplitude of the fault current in case of the fault occurrence. To confirm the usefulness of the proposed SFCL, the current limiting tests of the SFCL according to the fault angle, one of the effective fault conditions to affect the amplitude of the initial fault current, were carried out and its effective limiting operations were discussed

  19. The Impact of Different Permissible Exposure Limits on Hearing Threshold Levels Beyond 25 dBA.

    Science.gov (United States)

    Sayapathi, Balachandar S; Su, Anselm Ting; Koh, David

    2014-10-01

    Development of noise-induced hearing loss is reliant on a few factors such as frequency, intensity, and duration of noise exposure. The occurrence of this occupational malady has doubled from 120 million to 250 million in a decade. Countries such as Malaysia, India, and the US have adopted 90 dBA as the permissible exposure limit. According to the US Occupational Safety and Health Administration (OSHA), the exposure limit for noise is 90 dBA, while that of the US National Institute of Occupational Safety and Health (NIOSH) is 85 dBA for 8 hours of noise exposure. This study aimed to assess the development of hearing threshold levels beyond 25 dBA on adoption of 85 dBA as the permissible exposure limit compared to 90 dBA. This is an intervention study done on two automobile factories. There were 203 employees exposed to noise levels beyond the action level. Hearing protection devices were distributed to reduce noise levels to a level between the permissible exposure limit and action level. The permissible exposure limits were 90 and 85 dBA in factories 1 and 2, respectively, while the action levels were 85 and 80 dBA, respectively. The hearing threshold levels of participants were measured at baseline and at first month of postshift exposure of noise. The outcome was measured by a manual audiometer. McNemar and chi-square tests were used in the statistical analysis. We found that hearing threshold levels of more than 25 dBA has changed significantly from pre-intervention to post-intervention among participants from both factories (3000 Hz for the right ear and 2000 Hz for the left ear). There was a statistically significant association between participants at 3000 Hz on the right ear at 'deteriorated' level ( χ² (1) = 4.08, φ = - 0.142, P = 0.043), whereas there was worsening of hearing threshold beyond 25 dBA among those embraced 90 dBA. The adoption of 85 dBA as the permissible exposure limit has preserved hearing threshold level among participants at 3000 Hz

  20. 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

  1. 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.

  2. 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.

  3. Potential low-level waste disposal limits for activation products from fusion

    International Nuclear Information System (INIS)

    Kennedy, W.E. Jr.; Peloquin, R.A.

    1983-09-01

    Hanford Engineering Development Laboratory (HEDL) scientists are involved in studies considering alternative construction materials for the first wall of commercial fusion reactors. To permit a comparison of radioactivity levels, both the level of activation and an acceptable limit for the radionuclides present must be known. Generic material composition guidelines can be developed using the US Nuclear Regulatory Commission (NRC) regulations governing the near-surface disposal of low-level radioactive wastes. These regulations consider wastes defined as containing source, special nuclear, or by-product materials arising from research, industrial, medical, and nuclear fuel-cycle activities. However, not all of the activation products produced in low-level wastes from fusion reactors are considered by the NRC in their regulations. The purpose of this report is to present potential low-level waste-disposal limits for ten radionuclides resulting from fusion reactor operations that are not considered in the NRC low-level waste regulations. These potential limits will be used by HEDL scientists to complete their generic material composition guidelines for the first wall of commercial fusion reactors

  4. Matching of singly- and doubly-unresolved limits of tree-level QCD squared matrix elements

    Energy Technology Data Exchange (ETDEWEB)

    Somogyi, Gabor [University of Debrecen and Institute of Nuclear Research of the Hungarian Academy of Sciences, H-4001 Debrecen, PO Box 51 (Hungary); Trocsanyi, Zoltan [University of Debrecen and Institute of Nuclear Research of the Hungarian Academy of Sciences, H-4001 Debrecen, PO Box 51 (Hungary); Duca, Vittorio Del [Istituto Nazionale di Fisica Nucleare, Sez. di Torino, via P. Giuria, 1 - 10125 Torino (Italy)

    2005-06-01

    We describe how to disentangle the singly- and doubly-unresolved (soft and/or collinear) limits of tree-level QCD squared matrix elements. Using the factorization formulae presented in this paper, we outline a viable general subtraction scheme for computing next-to-next-to-leading order corrections for electron-positron annihilation into jets.

  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. Amino acid limitation induces down-regulation of WNT5a at transcriptional level

    International Nuclear Information System (INIS)

    Wang Zuguang; Chen Hong

    2009-01-01

    An aberrant WNT signaling contributes to the development and progression of multiple cancers. WNT5a is one of the WNT signaling molecules. This study was designed to test the hypothesis that amino acid deprivation induces changes in the WNT signaling pathway in colon cancer cells. Results showed that targets of the amino acid response pathway, ATF3 and p21, were induced in the human colon cancer cell line SW480 during amino acid limitation. There was a significant decrease in the WNT5a mRNA level following amino acid deprivation. The down-regulation of WNT5a mRNA by amino acid deprivation is not due to mRNA destabilization. There is a reduction of nuclear β-catenin protein level by amino acid limitation. Under amino acid limitation, phosphorylation of ERK1/2 was increased and the blockage of ERK1/2 by the inhibitor U0126 partially restored WNT5a mRNA level. In conclusion, amino acid limitation in colon cancer cells induces phosphorylation of ERK1/2, which then down-regulates WNT5a expression.

  7. 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

  8. Levels of cyclic-2,3-diphosphoglycerate in Methanobacterium thermoautotrophicum during phosphate limitation.

    OpenAIRE

    Seely, R J; Fahrney, D E

    1984-01-01

    Batch-grown Methanobacterium thermoautotrophicum cells grew nonexponentially in the absence of exogenous Pi until intracellular cyclic-2,3-diphosphoglycerate (cyclic DPG) had fallen below 2 mumol/g (dry weight), the limit of detection. Growth resumed immediately upon transfer to medium containing Pi Cyclic DPG levels were also below detection in Pi-limited chemostat cultures operating at a dilution rate of 0.173 h-1 (4-h doubling time), with reservoir Pi concentrations below 200 microM. At th...

  9. 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.

  10. 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.

  11. Dose limits, constraints, reference levels. What does it mean for radiation protection?

    International Nuclear Information System (INIS)

    Breckow, J.

    2016-01-01

    The established concept of radiation protection with its basic principles justification, optimization, and limitation has proved its value and is going to be continued. In its deeper meaning, however, the concept is rather subtle and complex. Furthermore, in some aspects there remain some breaches or inconsistencies. This is just true for the terms dose limit, reference lever, and constraint that are tightly associated with the radiation protection principles. In order to guarantee the ability of radiation protection in whole extent, the subtle differences of meaning have to be communicated. There is a permanent need to defend the conceptual function of these terms against deliberate or undeliberate misinterpretations. Reference levels are definitely not the same as dose limits and they may not be misused as such. Any attempt to misinterpret fundamental radiation protection principles for selfish purposes should discouraged vigorously.

  12. Risk newsboy: approach for addressing uncertainty in developing action levels and cleanup limits

    International Nuclear Information System (INIS)

    Cooke, Roger; MacDonell, Margaret

    2007-01-01

    Site cleanup decisions involve developing action levels and residual limits for key contaminants, to assure health protection during the cleanup period and into the long term. Uncertainty is inherent in the toxicity information used to define these levels, based on incomplete scientific knowledge regarding dose-response relationships across various hazards and exposures at environmentally relevant levels. This problem can be addressed by applying principles used to manage uncertainty in operations research, as illustrated by the newsboy dilemma. Each day a newsboy must balance the risk of buying more papers than he can sell against the risk of not buying enough. Setting action levels and cleanup limits involves a similar concept of balancing and distributing risks and benefits in the face of uncertainty. The newsboy approach can be applied to develop health-based target concentrations for both radiological and chemical contaminants, with stakeholder input being crucial to assessing 'regret' levels. Associated tools include structured expert judgment elicitation to quantify uncertainty in the dose-response relationship, and mathematical techniques such as probabilistic inversion and iterative proportional fitting. (authors)

  13. Limited prognostic value of tissue protein expression levels of cyclin E in Danish ovarian cancer patients

    DEFF Research Database (Denmark)

    Heeran, Mel C; Høgdall, Claus K; Kjaer, Susanne K

    2012-01-01

    The primary objective of this study was to assess the expression of cyclin E in tumour tissues from 661 patients with epithelial ovarian tumours. The second was to evaluate whether cyclin E tissue expression levels correlate with clinico-pathological parameters and prognosis of the disease. Using...... tissue arrays (TA), we analysed the cyclin E expression levels in tissues from 168 women with borderline ovarian tumours (BOT) (147 stage I, 4 stage II, 17 stage III) and 493 Ovarian cancer (OC) patients (127 stage I, 45 stage II, 276 stage III, 45 stage IV). Using a 10% cut-off level for cyclin E......-off value showed that cyclin E had no independent prognostic value. In conclusion, we found cyclin E expression in tumour tissue to be of limited prognostic value to Danish OC patients....

  14. Levels of cyclic-2,3-diphosphoglycerate in Methanobacterium thermoautotrophicum during phosphate limitation.

    Science.gov (United States)

    Seely, R J; Fahrney, D E

    1984-10-01

    Batch-grown Methanobacterium thermoautotrophicum cells grew nonexponentially in the absence of exogenous Pi until intracellular cyclic-2,3-diphosphoglycerate (cyclic DPG) had fallen below 2 mumol/g (dry weight), the limit of detection. Growth resumed immediately upon transfer to medium containing Pi Cyclic DPG levels were also below detection in Pi-limited chemostat cultures operating at a dilution rate of 0.173 h-1 (4-h doubling time), with reservoir Pi concentrations below 200 microM. At this dilution rate, the Pi concentration in the culture was 4 microM. An H2-limited steady state was achieved with 400 microM Pi in the inflowing medium (67 microM in the culture). The cyclic DPG content of these cells was 72 to 74 mumol/g, about one-third the amount in batch-grown cells. The specific growth rate accelerated immediately to 0.36 h-1 (1.9-h doubling time) under washout conditions at high dilution rate. The cellular content of cyclic DPG declined over a 2-h period, and then increased rapidly as the Pi level in the medium approached 200 microM. Expansion of the cyclic DPG pool coincided with a marked increase in Pi assimilation. These results indicated that M. thermoautotrophicum accumulated cyclic DPG only when Pi and H2 were readily available.

  15. Levels of cyclic-2,3-diphosphoglycerate in Methanobacterium thermoautotrophicum during phosphate limitation.

    Science.gov (United States)

    Seely, R J; Fahrney, D E

    1984-01-01

    Batch-grown Methanobacterium thermoautotrophicum cells grew nonexponentially in the absence of exogenous Pi until intracellular cyclic-2,3-diphosphoglycerate (cyclic DPG) had fallen below 2 mumol/g (dry weight), the limit of detection. Growth resumed immediately upon transfer to medium containing Pi Cyclic DPG levels were also below detection in Pi-limited chemostat cultures operating at a dilution rate of 0.173 h-1 (4-h doubling time), with reservoir Pi concentrations below 200 microM. At this dilution rate, the Pi concentration in the culture was 4 microM. An H2-limited steady state was achieved with 400 microM Pi in the inflowing medium (67 microM in the culture). The cyclic DPG content of these cells was 72 to 74 mumol/g, about one-third the amount in batch-grown cells. The specific growth rate accelerated immediately to 0.36 h-1 (1.9-h doubling time) under washout conditions at high dilution rate. The cellular content of cyclic DPG declined over a 2-h period, and then increased rapidly as the Pi level in the medium approached 200 microM. Expansion of the cyclic DPG pool coincided with a marked increase in Pi assimilation. These results indicated that M. thermoautotrophicum accumulated cyclic DPG only when Pi and H2 were readily available. PMID:6480564

  16. A dulal-functional medium voltage level DVR to limit downstream fault currents

    DEFF Research Database (Denmark)

    Blaabjerg, Frede; Li, Yun Wei; Vilathgamuwa, D. Mahinda

    2007-01-01

    on the other parallel feeders connected to PCC. Furthermore, if not controlled properly, the DVR might also contribute to this PCC voltage sag in the process of compensating the missing voltage, thus further worsening the fault situation. To limit the flow of large line currents, and therefore restore the PCC...... situations. Controlling the DVR as a virtual inductor would also ensure zero real power absorption during the DVR compensation and thus minimize the stress in the dc link. Finally, the proposed fault current limiting algorithm has been tested in Matlab/Simulink simulation and experimentally on a medium......The dynamic voltage restorer (DVR) is a modern custom power device used in power distribution networks to protect consumers from sudden sags (and swells) in grid voltage. Implemented at medium voltage level, the DVR can be used to protect a group of medium voltage or low voltage consumers. However...

  17. Assessment of concentration limit for the safe disposal of very low level wastes

    International Nuclear Information System (INIS)

    Nam, Yun Seog

    2008-02-01

    The large amounts of radionuclides are generated from the decommissioning of nuclear facilities (included the nuclear power plant). Because of this, countries or agencies using the nuclear power are one of considering issues for the effective disposal. Among decommissioning wastes, wastes have no or very limited radioactivity are disposed of in conventional landfill or recycled thought approval from regulatory control. And wastes like LILW (Low and Intermediate Level Wastes) or HLW (High Level Wastes) are sent the repository or the interim storage facilities. In order to solve the space problem of the LILW repository and reduce disposal costs, some LLW which are relatively lower than other LLW are classified as VLLW (Very Low Level Wastes). IAEA is added to the VLLW category of the radioactive waste classification and some countries are operating a VLLW disposal facility or will be operating. In this study, the VLLW acceptance criteria of each radionuclide are derived by considering the inadvertent human intrusion scenario applying to a study on the near-surface disposal (LILW). The effect of important parameter, especially, waste isolation period, dilution factor and food consumption rate, is considered. It is concluded that the concentration limits of radionuclides considering in this study are evaluated approximately between 1 and 100 Bq/g. These values are similar to the case of France and Spain and the IAEA's predicted values. Based on this study, acceptance criteria of VLLW disposal facilities are suggested. And this study is contributed to the public relations for the safety of the VLLW disposal facility

  18. Limitations of two-level emitters as nonlinearities in two-photon controlled-PHASE gates

    DEFF Research Database (Denmark)

    Nysteen, Anders; McCutcheon, Dara P. S.; Heuck, Mikkel

    2017-01-01

    We investigate the origin of imperfections in the fidelity of a two-photon controlled-PHASE gate based on two-level-emitter nonlinearities. We focus on a passive system that operates without external modulations to enhance its performance. We demonstrate that the fidelity of the gate is limited...... by opposing requirements on the input pulse width for one-and two-photon-scattering events. For one-photon scattering, the spectral pulse width must be narrow compared with the emitter linewidth, while two-photon-scattering processes require the pulse width and emitter linewidth to be comparable. We find...

  19. Limitations and problems in deriving risk estimates for low-level radiation exposure

    International Nuclear Information System (INIS)

    Cohen, B.L.

    1981-01-01

    Some of the problems in determining the cancer risk of low-level radiation from studies of exposed groups are reviewed and applied to the study of Hanford workers by Mancuso, Stewart, and Kneale. Problems considered are statistical limitations, variation of cancer rates with geography and race, the ''healthy worker effect,'' calendar year and age variation of cancer mortality, choosing from long lists, use of proportional mortality rates, cigarette smoking-cancer correlations, use of averages to represent data distributions, ignoring other data, and correlations between radiation exposure and other factors that may cause cancer. The current status of studies of the Hanford workers is reviewed

  20. Reliability analysis of component-level redundant topologies for solid-state fault current limiter

    Science.gov (United States)

    Farhadi, Masoud; Abapour, Mehdi; Mohammadi-Ivatloo, Behnam

    2018-04-01

    Experience shows that semiconductor switches in power electronics systems are the most vulnerable components. One of the most common ways to solve this reliability challenge is component-level redundant design. There are four possible configurations for the redundant design in component level. This article presents a comparative reliability analysis between different component-level redundant designs for solid-state fault current limiter. The aim of the proposed analysis is to determine the more reliable component-level redundant configuration. The mean time to failure (MTTF) is used as the reliability parameter. Considering both fault types (open circuit and short circuit), the MTTFs of different configurations are calculated. It is demonstrated that more reliable configuration depends on the junction temperature of the semiconductor switches in the steady state. That junction temperature is a function of (i) ambient temperature, (ii) power loss of the semiconductor switch and (iii) thermal resistance of heat sink. Also, results' sensitivity to each parameter is investigated. The results show that in different conditions, various configurations have higher reliability. The experimental results are presented to clarify the theory and feasibility of the proposed approaches. At last, levelised costs of different configurations are analysed for a fair comparison.

  1. Balancing public health and resource limitations: A role for ethical low-level risk communication

    International Nuclear Information System (INIS)

    McGinn, R.E.

    1991-01-01

    Recognition of the pervasiveness of risk in everyday life in modern industrial society has elicited calls for greater efforts to protect individual and public health. Yet, it is increasingly clear that decisions to do so must often be made in the context of significant limits in the amounts of financial resources available for achieving that protection. Achieving risk-free work, residential, and community environments may be so expensive as to render a private business unit uncompetitive or as to divert resources from or prelude commencing with other governmental projects with equal or greater health benefit potential. Ethical low-level risk communication (LLRC) is something risk-generating entities are morally obligated to do. However, such communication also offers important opportunities for such entities to move toward achieving better balances between health and the costs of protecting it. In this paper, the authors elaborate on several features of an ethically ideal LLRC process, focusing on those with aspects they hope are not obvious or common knowledge. In discussing these features, they provide examples of conflicts between health risks and resource limits at the level of the individual private firm, the local community, or the national government, such that LLRC with the feature in question provides an opportunity for mitigating or at least clarifying the conflict in question

  2. Exploration of the NH3-H2 van der Waals interaction by high level ab initio calculations

    International Nuclear Information System (INIS)

    Mladenovic, Mirjana; Lewerenz, Marius; Cilpa, Geraldine; Rosmus, Pavel; Chambaud, Gilberte

    2008-01-01

    The intermolecular potential energy for the van der Waals complex between ammonia and the hydrogen molecule has been studied by means of the coupled cluster CCSD(T) method and aug-cc-pVXZ (X = D, T, Q, 5) basis sets and with inclusion of the Boys and Bernardi counterpoise correction. For sufficiently large basis sets the only true electronic minimum energy structure of NH 3 -H 2 is found to possess C 3v point group symmetry. Various minimum energy paths for the relative motion of NH 3 and H 2 are analysed in order to understand the topography of the intermolecular potential. The complete basis set limit for the electronic dissociation energy is estimated to be about 253 cm -1 at the CCSD(T) level

  3. 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

  4. Improving Limit Surface Search Algorithms in RAVEN Using Acceleration Schemes: Level II Milestone

    Energy Technology Data Exchange (ETDEWEB)

    Alfonsi, Andrea [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Rabiti, Cristian [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Mandelli, Diego [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Cogliati, Joshua Joseph [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Sen, Ramazan Sonat [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Smith, Curtis Lee [Idaho National Laboratory (INL), Idaho Falls, ID (United States)

    2015-07-01

    The RAVEN code is becoming a comprehensive tool to perform Probabilistic Risk Assessment (PRA); Uncertainty Quantification (UQ) and Propagation; and Verification and Validation (V&V). The RAVEN code is being developed to support the Risk-Informed Safety Margin Characterization (RISMC) pathway by developing an advanced set of methodologies and algorithms for use in advanced risk analysis. The RISMC approach uses system simulator codes applied to stochastic analysis tools. The fundamental idea behind this coupling approach to perturb (by employing sampling strategies) timing and sequencing of events, internal parameters of the system codes (i.e., uncertain parameters of the physics model) and initial conditions to estimate values ranges and associated probabilities of figures of merit of interest for engineering and safety (e.g. core damage probability, etc.). This approach applied to complex systems such as nuclear power plants requires performing a series of computationally expensive simulation runs. The large computational burden is caused by the large set of (uncertain) parameters characterizing those systems. Consequently, exploring the uncertain/parametric domain, with a good level of confidence, is generally not affordable, considering the limited computational resources that are currently available. In addition, the recent tendency to develop newer tools, characterized by higher accuracy and larger computational resources (if compared with the presently used legacy codes, that have been developed decades ago), has made this issue even more compelling. In order to overcome to these limitations, the strategy for the exploration of the uncertain/parametric space needs to use at best the computational resources focusing the computational effort in those regions of the uncertain/parametric space that are “interesting” (e.g., risk-significant regions of the input space) with respect the targeted Figures Of Merit (FOM): for example, the failure of the system

  5. Protein Phosphatase 1 Down Regulates ZYG-1 Levels to Limit Centriole Duplication.

    Directory of Open Access Journals (Sweden)

    Nina Peel

    2017-01-01

    Full Text Available In humans perturbations of centriole number are associated with tumorigenesis and microcephaly, therefore appropriate regulation of centriole duplication is critical. The C. elegans homolog of Plk4, ZYG-1, is required for centriole duplication, but our understanding of how ZYG-1 levels are regulated remains incomplete. We have identified the two PP1 orthologs, GSP-1 and GSP-2, and their regulators I-2SZY-2 and SDS-22 as key regulators of ZYG-1 protein levels. We find that down-regulation of PP1 activity either directly, or by mutation of szy-2 or sds-22 can rescue the loss of centriole duplication associated with a zyg-1 hypomorphic allele. Suppression is achieved through an increase in ZYG-1 levels, and our data indicate that PP1 normally regulates ZYG-1 through a post-translational mechanism. While moderate inhibition of PP1 activity can restore centriole duplication to a zyg-1 mutant, strong inhibition of PP1 in a wild-type background leads to centriole amplification via the production of more than one daughter centriole. Our results thus define a new pathway that limits the number of daughter centrioles produced each cycle.

  6. Teacher Professionalism--An Innovative Programme for Teaching Mathematics to Foundation Level Learners with Limited Language Proficiency.

    Science.gov (United States)

    Naude, H.; Pretorius, E.; Vandeyar, S.

    2003-01-01

    Details a study of the ways that limited language proficiency affected learners' readiness for mathematics instruction among disadvantaged preschoolers within a Griqua community in South Africa. Notes a link between limited language proficiency and nonreadiness for foundation level mathematics due to limited thinking skills, which constitute…

  7. Pineal melatonin level disruption in humans due to electromagnetic fields and ICNIRP limits

    International Nuclear Information System (INIS)

    Halgamuge, Malka N.

    2013-01-01

    The International Agency for Research on Cancer (IARC) classifies electromagnetic fields (EMFs) as 'possibly carcinogenic' to humans that might transform normal cells into cancer cells. Owing to high utilisation of electricity in day-to-day life, exposure to power-frequency (50 or 60 Hz) EMFs is unavoidable. Melatonin is a natural hormone produced by pineal gland activity in the brain that regulates the body's sleep-wake cycle. How man-made EMFs may influence the pineal gland is still unsolved. The pineal gland is likely to sense EMFs as light but, as a consequence, may decrease the melatonin production. In this study, more than one hundred experimental data of human and animal studies of changes in melatonin levels due to power-frequency electric and magnetic fields exposure were analysed. Then, the results of this study were compared with the International Committee of Non-Ionizing Radiation Protection (ICNIRP) limit and also with the existing experimental results in the literature for the biological effect of magnetic fields, in order to quantify the effects. The results show that this comparison does not seem to be consistent despite the fact that it offers an advantage of drawing attention to the importance of the exposure limits to weak EMFs. In addition to those inconsistent results, the following were also observed from this work: (i) the ICNIRP recommendations are meant for the well-known acute effects, because effects of the exposure duration cannot be considered and (ii) the significance of not replicating the existing experimental studies is another limitation in the power-frequency EMFs. Regardless of these issues, the above observation agrees with our earlier study in which it was confirmed that it is not a reliable method to characterise biological effects by observing only the ratio of AC magnetic field strength to frequency. This is because exposure duration does not include the ICNIRP limit. Furthermore, the results show the significance of

  8. Evaluation of geologic materials to limit biological intrusion of low-level waste site covers

    International Nuclear Information System (INIS)

    Hakonson, T.E.; White, G.C.; Karlen, E.M.

    1982-01-01

    The long-term integrity of low-level waste shallow land burial sites is dependent on the interaction of physical, chemical, and biological factors that modify the waste containment system. This paper reports the preliminary results of a screening study to-determine the effectiveness of four biobarrier materials to stop plant root and animal penetration into simulated low-level wastes. Experiments employed 288 lysimeters consisting of 25-cm-diam PVC pipe, with four factors tested: plant species (alfalfa, barley, and sweet clover); top soil thickness (30 and 60 cm); biobarrier material (crushed tuff, bentonite clay, cobble, and cobble-gravel); and biobarrier thickness (clay-15, 30, and 45 cm, others 30, 60, and 90 cm). The crushed tuff, a sandy backfill material, offers little resistance to root and animal intrusion through the cover profile, while bentonite clay, cobble, and cobble-gravel combinations do reduce plant root and animal intrusion thorugh cover profiles. However, dessication of the clay barrier by invading plant roots may limit the usefulness of this material as a moisture and/or biological barrier. The cobble-gravel combination appears to be the best candidate for further testing on a larger scale because the gravel helps impede the imgration of soil into the cobble layer - the probable cause of failure of cobble-only biobarriers

  9. Stand-level variation in evapotranspiration in non-water-limited eucalypt forests

    Science.gov (United States)

    Benyon, Richard G.; Nolan, Rachael H.; Hawthorn, Sandra N. D.; Lane, Patrick N. J.

    2017-08-01

    To better understand water and energy cycles in forests over years to decades, measurements of spatial and long-term temporal variability in evapotranspiration (Ea) are needed. In mountainous terrain, plot-level measurements are important to achieving this. Forest inventory data including tree density and size measurements, often collected repeatedly over decades, sample the variability occurring within the geographic and topographic range of specific forest types. Using simple allometric relationships, tree stocking and size data can be used to estimate variables including sapwood area index (SAI), which may be strongly correlated with annual Ea. This study analysed plot-level variability in SAI and its relationship with overstorey and understorey transpiration, interception and evaporation over a 670 m elevation gradient, in non-water-limited, even-aged stands of Eucalyptus regnans F. Muell. to determine how well spatial variation in annual Ea from forests can be mapped using SAI. Over the 3 year study, mean sap velocity in five E. regnans stands was uncorrelated with overstorey sapwood area index (SAI) or elevation: annual transpiration was predicted well by SAI (R2 0.98). Overstorey and total annual interception were positively correlated with SAI (R2 0.90 and 0.75). Ea from the understorey was strongly correlated with vapour pressure deficit (VPD) and net radiation (Rn) measured just above the understorey, but relationships between understorey Ea and VPD and Rn differed between understorey types and understorey annual Ea was not correlated with SAI. Annual total Ea was also strongly correlated with SAI: the relationship being similar to two previous studies in the same region, despite differences in stand age and species. Thus, spatial variation in annual Ea can be reliably mapped using measurements of SAI.

  10. Present limits to heat-adaptability in corals and population-level responses to climate extremes.

    Directory of Open Access Journals (Sweden)

    Bernhard M Riegl

    Full Text Available Climate change scenarios suggest an increase in tropical ocean temperature by 1-3°C by 2099, potentially killing many coral reefs. But Arabian/Persian Gulf corals already exist in this future thermal environment predicted for most tropical reefs and survived severe bleaching in 2010, one of the hottest years on record. Exposure to 33-35°C was on average twice as long as in non-bleaching years. Gulf corals bleached after exposure to temperatures above 34°C for a total of 8 weeks of which 3 weeks were above 35°C. This is more heat than any other corals can survive, providing an insight into the present limits of holobiont adaptation. We show that average temperatures as well as heat-waves in the Gulf have been increasing, that coral population levels will fluctuate strongly, and reef-building capability will be compromised. This, in combination with ocean acidification and significant local threats posed by rampant coastal development puts even these most heat-adapted corals at risk. WWF considers the Gulf ecoregion as "critically endangered". We argue here that Gulf corals should be considered for assisted migration to the tropical Indo-Pacific. This would have the double benefit of avoiding local extinction of the world's most heat-adapted holobionts while at the same time introducing their genetic information to populations naïve to such extremes, potentially assisting their survival. Thus, the heat-adaptation acquired by Gulf corals over 6 k, could benefit tropical Indo-Pacific corals who have <100 y until they will experience a similarly harsh climate. Population models suggest that the heat-adapted corals could become dominant on tropical reefs within ∼20 years.

  11. Drought limitations to leaf-level gas exchange: results from a model linking stomatal optimization and cohesion-tension theory

    Science.gov (United States)

    Kimberly A. Novick; Chelcy F. Miniat; James M. Vose

    2016-01-01

    We merge concepts from stomatal optimization theory and cohesion–tension theory to examine the dynamics of three mechanisms that are potentially limiting to leaf-level gas exchange in trees during drought: (1) a ‘demand limitation’ driven by an assumption of optimal stomatal functioning; (2) ‘hydraulic limitation’ of water movement from the roots to the leaves...

  12. 42 CFR 433.67 - Limitations on level of FFP for permissible provider-related donations.

    Science.gov (United States)

    2010-10-01

    ... provider-related donations. 433.67 Section 433.67 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES... permissible provider-related donations. (a)(1) Limitations on bona fide donations. There are no limitations on the amount of bona fide provider-related donations that a State may receive without a reduction in FFP...

  13. Evaluation of geologic materials to limit biological intrusion into low-level radioactive waste disposal sites

    International Nuclear Information System (INIS)

    Hakonson, T.E.

    1986-02-01

    This report describes the results of a three-year research program to evaluate the performance of selected soil and rock trench cap designs in limiting biological intrusion into simulated waste. The report is divided into three sections including a discussion of background material on biological interactions with waste site trench caps, a presentation of experimental data from field studies conducted at several scales, and a final section on the interpretation and limitations of the data including implications for the user

  14. Critical evaluation of the limit of transuranic contamination of low level waste

    International Nuclear Information System (INIS)

    Rodger, W.A.

    1976-01-01

    The suggested limit for transuranics of 10 nanocuries/gram as a break point at which wastes should go to a national repository is seriously questioned. It is shown that insofar as protection of water supplies is concerned, the key to the problem is $sup 90$Sr, not transuranics, and in any case, the limit should be based on a site-determined inventory, not on concentration. Concentration is only important as a protection for future stumblers who might dig into the waste. Calculations are presented to show that for this purpose the limit should be higher by several orders of magnitude. The 10 nanocurie/gram should be used as a definition of complete innocuousness. 4 refs

  15. The Impact of Different Permissible Exposure Limits on Hearing Threshold Levels Beyond 25 dBA

    OpenAIRE

    Sayapathi, Balachandar S; Su, Anselm Ting; Koh, David

    2014-01-01

    Background: Development of noise-induced hearing loss is reliant on a few factors such as frequency, intensity, and duration of noise exposure. The occurrence of this occupational malady has doubled from 120 million to 250 million in a decade. Countries such as Malaysia, India, and the US have adopted 90 dBA as the permissible exposure limit. According to the US Occupational Safety and Health Administration (OSHA), the exposure limit for noise is 90 dBA, while that of the US National Institut...

  16. Prioritising Progression over Proficiency: Limitations of Teacher-Based Assessment within Technician-Level Vocational Education

    Science.gov (United States)

    Carter, Alan; Bathmaker, Ann-Marie

    2017-01-01

    This article examines the evolution of assessment policy and practice in technician-level vocational education. Using the example of an advanced-level BTEC National programme in Engineering in one college in the UK, the article highlights how the origins of current assessment practice lie in genuine concerns since the late 1950s about the…

  17. Constructing Hotelling's T 2 control limits for different α levels of ...

    African Journals Online (AJOL)

    When the quality of a product is controlled by combinations of two or more variables, a high level decision qui-ckly determines the out of control signals, while simultaneously, evaluating the variable(s) responsible for the false alarm rate (α) levels of significance. In this connection, bootstrap algorithm for constructing ...

  18. Limits on the adaptability of coastal marshes to rising sea level

    Science.gov (United States)

    Kirwan, Matthew L.; Guntenspergen, Glenn R.; D'Alpaos, Andrea; Morris, James T.; Mudd, Simon M.; Temmerman, Stijn

    2010-01-01

    Assumptions of a static landscape inspire predictions that about half of the world's coastal wetlands will submerge during this century in response to sea-level acceleration. In contrast, we use simulations from five numerical models to quantify the conditions under which ecogeomorphic feedbacks allow coastal wetlands to adapt to projected changes in sea level. In contrast to previous sea-level assessments, we find that non-linear feedbacks among inundation, plant growth, organic matter accretion, and sediment deposition, allow marshes to survive conservative projections of sea-level rise where suspended sediment concentrations are greater than ~20 mg/L. Under scenarios of more rapid sea-level rise (e.g., those that include ice sheet melting), marshes will likely submerge near the end of the 21st century. Our results emphasize that in areas of rapid geomorphic change, predicting the response of ecosystems to climate change requires consideration of the ability of biological processes to modify their physical environment.

  19. Balance of attraction and repulsion in nucleic-acid base stacking: CCSD(T)/complete-basis-set-limit calculations on uracil dimer and a comparison with the force-field description

    Czech Academy of Sciences Publication Activity Database

    Morgado, C.A.; Jurečka, P.; Svozil, Daniel; Hobza, Pavel; Šponer, Jiří

    2009-01-01

    Roč. 5, č. 6 (2009), s. 1524-1544 ISSN 1549-9618 R&D Projects: GA AV ČR(CZ) IAA400040802; GA AV ČR(CZ) IAA400550701; GA MŠk(CZ) LC06030 Grant - others:GA ČR(CZ) GA203/09/1476 Program:GA Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702; CEZ:AV0Z40550506 Keywords : quantum chemical calculations * nucleic acids * force field Subject RIV: BO - Biophysics Impact factor: 4.804, year: 2009

  20. LOW-NOISE PAVEMENT AS A WAY OF LIMITATION OF TRAFFIC NOISE LEVEL

    Directory of Open Access Journals (Sweden)

    Władysław Gardziejczyk

    2014-11-01

    Full Text Available Road surface can significantlyreduce the trafficnoise level. Depending on the characteristic of the upper surface layers the differences between the maximum rolling noise levels from passing vehicles to reach values about 10 dB (A. A special group is low-noise pavements characterized by the presence of voids above 15%. Application the porous asphalt layers or asphalt mixture type BBTM affects a significantreduction the width of land surrounded the roads where permissible equivalent sound level is exceeded. Such solutions in some cases can replace acoustic barriers. Road pavements with a higher content of voids require proper maintenance because their acoustic performances are reduced during operation.

  1. Detection and quantification limits: basic concepts, international harmonization, and outstanding ('low-level') issues

    International Nuclear Information System (INIS)

    Currie, L.A.

    2004-01-01

    A brief review is given of concepts, basic definitions, and terminology for metrological detection and quantification capabilities, representing harmonized recommendations and norms of the International Union of Pure and Applied Chemistry (IUPAC) and the International Organization for Standardization (ISO), respectively. Treatment of the (low-level) blank and variance function are discussed in some detail, together with special problems arising with detection decisions and the reporting of low-level data. Key references to the international documents follow, as well as specialized references addressing very low-level counting data, skewed environmental blank distributions, and multiple and multivariate detection decisions

  2. Competing Quantum Hall Phases in the Second Landau Level in Low Density Limit

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Wei [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Serafin, A. [Univ. of Florida, Gainesville, FL (United States). National High Magnetic Field Lab. (MagLab); Xia, J. S. [Univ. of Florida, Gainesville, FL (United States). National High Magnetic Field Lab. (MagLab); Liang, Y. [Univ. of Florida, Gainesville, FL (United States). National High Magnetic Field Lab. (MagLab); Sullivan, N. S. [Univ. of Florida, Gainesville, FL (United States). National High Magnetic Field Lab. (MagLab); Baldwin, K. W. [Princeton Univ., NJ (United States); West, K. W. [Princeton Univ., NJ (United States); Pfeiffer, L. N. [Princeton Univ., NJ (United States); Tsui, D. C. [Princeton Univ., NJ (United States)

    2015-01-01

    Up to date, studies of the fractional quantum Hall effect (FQHE) states in the second Landau level have mainly been carried out in the high electron density regime, where the electron mobility is the highest. Only recently, with the advance of high quality low density MBE growth, experiments have been pushed to the low density regime [1], where the electron-electron interactions are strong and the Landau level mixing parameter, defined by κ = e2/εIB/ℏωe, is large. Here, lB = (ℏe/B)1/2 is the magnetic length and ωc = eB/m the cyclotron frequency. All other parameters have their normal meanings. It has been shown that a large Landau level mixing effect strongly affects the electron physics in the second Landau level [2].

  3. Attempting to be active: Self-efficacy and barrier limitation differentiate activity levels of working mothers.

    Science.gov (United States)

    Gierc, Madelaine; Locke, Sean; Jung, Mary; Brawley, Lawrence

    2016-07-01

    Working mothers are less physically active than working women without children and mothers who do not work. The purpose of this study was to examine concurrent self-regulatory efficacy and barriers to physical activity in a sample of working mothers. Women completed a mixed-methods survey which included measures of physical activity, concurrent self-regulatory efficacy, and barriers. Sufficiently active women experienced significantly greater concurrent self-regulatory efficacy and significantly less barrier limitation and frequency. No significant group differences were found for age, domestic duties performed, and children's extracurricular activities. Thematic analysis of barriers revealed six themes of common and unique factors, including limited time and family activities. © The Author(s) 2014.

  4. Education level and physical functional limitations among Japanese community residents-gender difference in prognosis from stroke

    Directory of Open Access Journals (Sweden)

    Inoue Manami

    2009-05-01

    Full Text Available Abstract Background Little research has been conducted to examine the relationship between education level and functional limitations among Japanese community residents. We sought to examine the association between education level and physical functional limitations among Japanese men and women, and whether that association was modified by gender and history of stroke. Methods We examined prevalence of physical functional limitation by educational level using the data from a total of 29,134 Japanese men and women aged 50–69 years living in communities in 2000. The information of educational level (junior high school graduates, senior high school graduates, college and/or higher education and physical functional limitations (no need for assistance, need for assistance when going outdoors, and need for assistance to carry out indoor activities were obtained by self-administrated questionnaire. Results The proportions of the subjects reported their highest level of schooling were 48% for junior high school, 39% for high school, and 13% for college. Three hundred and twenty eight subjects (1% of total subjects reported having some physical functional limitations. Multinomial logistic regression analyses showed that the odds ratio of needing assistance to carry out indoor activities were 4.84(95%CI:3.61,6.50 for lowest education level group and 2.21(95%CI:1.00,4.86 for middle education level group compared to highest education level group. The corresponding odds ratios of needing assistance when going outdoors were 2.36(95%CI: 2.03,2.72 and 1.08(95%CI:0.73,1.60, respectively. Further, the significant excess prevalence of having functional limitations associated with the low education level was identified for men regardless of history of stroke and for women without history of stroke. Conclusion Low education level was associated with the higher prevalence of physical functional limitations for both genders. That association among persons with

  5. Drought limitations to leaf-level gas exchange: results from a model linking stomatal optimization and cohesion-tension theory.

    Science.gov (United States)

    Novick, Kimberly A; Miniat, Chelcy F; Vose, James M

    2016-03-01

    We merge concepts from stomatal optimization theory and cohesion-tension theory to examine the dynamics of three mechanisms that are potentially limiting to leaf-level gas exchange in trees during drought: (1) a 'demand limitation' driven by an assumption of optimal stomatal functioning; (2) 'hydraulic limitation' of water movement from the roots to the leaves; and (3) 'non-stomatal' limitations imposed by declining leaf water status within the leaf. Model results suggest that species-specific 'economics' of stomatal behaviour may play an important role in differentiating species along the continuum of isohydric to anisohydric behaviour; specifically, we show that non-stomatal and demand limitations may reduce stomatal conductance and increase leaf water potential, promoting wide safety margins characteristic of isohydric species. We used model results to develop a diagnostic framework to identify the most likely limiting mechanism to stomatal functioning during drought and showed that many of those features were commonly observed in field observations of tree water use dynamics. Direct comparisons of modelled and measured stomatal conductance further indicated that non-stomatal and demand limitations reproduced observed patterns of tree water use well for an isohydric species but that a hydraulic limitation likely applies in the case of an anisohydric species. Published 2015. This article is a US Government work and is in the public domain in the USA.

  6. A sound level distribution model for symphony orchestras: possibilities and limitations

    NARCIS (Netherlands)

    Wenmaekers, R.H.C.; Hak, C.C.J.M.

    2015-01-01

    Musicians in a symphony orchestra rely on the direct and reflected sound on a concert hall stage to be able to hear each other. Besides ensemble conditions, members and directors of symphony orchestras are concerned about the noise levels musicians are exposed to. However, the actual contribution of

  7. Limits to prediction of energy balance from milk composition measures at individual cow level

    DEFF Research Database (Denmark)

    Løvendahl, P; Ridder, C; Friggens, N C

    2010-01-01

    at each milking. Three breeds (Danish Red, Holstein-Friesian, and Jersey) of cows (299 cows, 623 lactations) in parities 1 to 4 were used. Milk data were smoothed using a rolling local regression. Energy balance based on milk composition was calculated using a partial least squares (PLS) model based......Frequently updated energy balance (EB) estimates for individual cows are especially useful for dairy herd management, and individual-level estimates form the basis for group-level EB estimates. The accuracy of EB estimates determines the value of this information for management decision support....... This study aimed to assess EB accuracy through ANOVA components and by comparing EB estimates based either on milk composition (EBalMilk) or on body condition score (BCS) and body weight (BW) (EBalBody). Energy balance based on milk composition was evaluated using data in which milk composition was measured...

  8. Annual limits on intake for members of the public and derived reference levels of radionuclide concentrations in the environment

    International Nuclear Information System (INIS)

    Mason, G.C.

    1983-01-01

    A proposal is presented recommending the introduction in Australia of Annual Limits on Intake of radionuclides for members of the public and of corresponding reference levels of radionuclide concentrations in the environment. The proposal is related to recent recommendations of the International Commission on Radiological Protection and draft recommendations under consideration by the International Atomic Energy Agency

  9. Advantages and Limitations of E-Learning in Master’s Level Healthcare Education : A Reflective Discussion Paper

    NARCIS (Netherlands)

    Hanna Hopia; Mariël Kanne

    2017-01-01

    The current paper is a reflective discussion report that describes the advantages and limitations of online teaching and learning at master’s level healthcare education from the teachers’ point of view. The aim is to open dialogue between nursing educators and healthcare providers on how

  10. Mast cells limit extracellular levels of IL-13 via a serglycin proteoglycan-serine protease axis.

    Science.gov (United States)

    Waern, Ida; Karlsson, Iulia; Thorpe, Michael; Schlenner, Susan M; Feyerabend, Thorsten B; Rodewald, Hans-Reimer; Åbrink, Magnus; Hellman, Lars; Pejler, Gunnar; Wernersson, Sara

    2012-12-01

    Mast cell (MC) granules contain large amounts of proteases of the chymase, tryptase and carboxypeptidase A (MC-CPA) type that are stored in complex with serglycin,a proteoglycan with heparin side chains. Hence, serglycinprotease complexes are released upon MC degranulation and may influence local inflammation. Here we explored the possibility that a serglycin-protease axis may regulate levels of IL-13, a cytokine involved in allergic asthma. Indeed, we found that wild-type MCs efficiently degraded exogenous or endogenously produced IL-13 upon degranulation,whereas serglycin −/− MCs completely lacked this ability.Moreover, MC-mediated IL-13 degradation was blocked both by a serine protease inhibitor and by a heparin antagonist,which suggests that IL-13 degradation is catalyzed by serglycin-dependent serine proteases and that optimal IL-13 degradation is dependent on both the serglycin and the protease component of the serglycin-protease complex.Moreover, IL-13 degradation was abrogated in MC-CPA −/−MC cultures, but was normal in cultures of MCs with an inactivating mutation of MC-CPA, which suggests that the IL-13-degrading serine proteases rely on MC-CPA protein.Together, our data implicate a serglycin-serine protease axis in the regulation of extracellular levels of IL-13. Reduction of IL-13 levels through this mechanism possibly can provide a protective function in the context of allergic inflammation.

  11. Limitations of ADAMTS-13 activity level in diagnosing thrombotic thrombocytopenic purpura in pregnancy.

    Science.gov (United States)

    Ehsanipoor, Robert M; Rajan, Priya; Holcombe, Randall F; Wing, Deborah A

    2009-10-01

    In pregnancy, it may be difficult to differentiate the syndrome of hemolysis, elevated liver enzymes, and low platelets from thrombotic thrombocytopenia purpura. Severely depressed (present a case of a patient that presented at 20 weeks gestation with elevated liver enzymes and thrombocytopenia. The diagnosis was unclear at the time of presentation. She underwent induction of labor, and during the postpartum course, she was eventually diagnosed with thrombotic thrombocytopenia purpura; however, her activity level of a disintegrin and metalloproteinase with thrombospondin motifs-13 was only moderately depressed at 15% (normal pregnancy value 41%-105%).

  12. Growth Performance and Carcass Characteristics of Korean Native Ducks Fed Diets with Varying Levels of Limiting Amino Acids

    Directory of Open Access Journals (Sweden)

    Y. K. Choo

    2014-04-01

    Full Text Available There are multiple experiments conducted with male Korean native ducks (KND to evaluate the optimal levels of limiting amino acids (AA. In Exp. 1, a total of 450 one-d-old male KNDs were divided into five groups with six replicates and fed experimental diets with varying levels of lysine, total sulfur amino acids (TSAA and threonine (T1, 0.90/0.74/0.70%; T2, 1.00/0.82/0.77%; T3, 1.10/0.90/0.85%; T4, 1.20/0.98/0.93%; T5, 1.30/1.07/1.01% to 21 d of age. In Exp. 2, one-d-old male KND were received and fed commercial starter diet from hatching to 21 d of age, and then divided into five groups with six replicates and fed one of five diets varying levels of lysine, TSAA, and threonine (T1, 0.73/0.62/0.54%; T2, 0.80/0.68/0.60%; T3, 0.87/0.74/0.65%; T4, 0.94/0.80/0.70%; T5, 1.01/0.86/0.75% during 22 to 56 d of age, respectively. The BW gain was linearly increased as dietary limiting AA levels increased to 1.20% lysine, 0.98% TSAA and 0.93% threonine. There were no significant differences in feed intake, gain:feed and uniformity among groups. In Exp. 2, the BW gain and gain:feed were not affected by dietary limiting AA levels. There were no significant differences in carcass characteristics and meat quality among groups. The growth performance and carcass characteristics did not show the significant response to increasing dietary limiting AA levels in KND during 22 to 56 d of age. In conclusion, the levels of lysine, TSAA and threonine necessary to maximize growth for starter phase were at least 1.20%, 0.98%, and 0.93%, respectively. On the other hands, KND require relatively low levels of limiting AA for late growth and carcass yield. The dietary levels of 0.73% lysine, 0.62% TSAA and 0.54% threonine appear to be adequate during growing phase.

  13. Screen-level non-GTS data assimilation in a limited-area mesoscale model

    Directory of Open Access Journals (Sweden)

    M. Milelli

    2010-06-01

    . It has to be pointed out that a correct description of the planetary boundary layer, even only the lowest part of it, could be helpful to the forecasters and, in general, to the users, in order to deal with meteorological hazards such as snow (in particular snow/rain limit definition, or fog (description of temperature inversions.

  14. Comparison of approximate formulas for decision levels and detection limits for paired counting with the exact results

    International Nuclear Information System (INIS)

    Potter, W.E.

    2005-01-01

    The exact probability density function for paired counting can be expressed in terms of modified Bessel functions of integral order when the expected blank count is known. Exact decision levels and detection limits can be computed in a straightforward manner. For many applications perturbing half-integer corrections to Gaussian distributions yields satisfactory results for decision levels. When there is concern about the uncertainty for the expected value of the blank count, a way to bound the errors of both types using confidence intervals for the expected blank count is discussed. (author)

  15. Existence of limit cycles in a three level trophic chain with Lotka–Volterra and Holling type II functional responses

    International Nuclear Information System (INIS)

    Castellanos, Víctor; Chan-López, Ramón E.

    2017-01-01

    In this paper we analyze a three level trophic chain model, considering a logistic growth for the lowest trophic level, a Lotka–Volterra and Holling type II functional responses for predators in the middle and in the cusp in the chain, respectively. The differential system is based on the Leslie–Gower scheme. We establish conditions on the parameters that guarantee the coexistence of populations in the habitat. We find that an Andronov–Hopf bifurcation takes place. The first Lyapunov coefficient is computed explicitly and we show the existence of a stable limit cycle. Numerically, we observe a strange attractor and there exist evidence of the model to exhibit chaotic dynamics.

  16. Effects of blood lead levels on airflow limitations in Korean adults: Findings from the 5th KNHNES 2011

    International Nuclear Information System (INIS)

    Chung, Hye Kyung; Chang, Yoon Soo; Ahn, Chul Woo

    2015-01-01

    This study aimed to examine whether blood levels of heavy metals, such as lead, mercury and cadmium, are related with pulmonary function in Korean adults. This investigation included 870 Korean adults (≥40 years) who received pulmonary function testing in the Korea National Health and Nutrition Examination Survey (KNHANES) V-2, 2011. Data of blood levels of heavy metals, pulmonary function tests and anthropometric measurements were acquired. Blood lead levels showed inverse correlations with the FEV 1 /FVC ratio before (r=−0.276, p<0.001) and after adjustment of multiple compounding factors (r=−0.115, p=0.001). A logistic multiple regression analysis revealed that blood lead levels were a significant influencing factor for the FEV 1 /FVC ratio (β=−0.017, p=0.001, adjusted R 2 =0.267). The odds ratios (ORs) for the FEV 1 /FVC ratio were significantly lower in the highest tertile group of the blood lead levels than in the lowest tertile group in Model 1 (OR=0.007, 95% CI=0.000−0.329) and Model 2 (OR=0.006, 95% CI=0.000−0.286). These findings imply that environmental exposure to lead might be an important factor that may cause airflow limitations in Korean adults. - Highlights: • Blood lead levels showed inverse correlations with the FEV 1 /FVC ratio. • Blood lead level was a significant influencing factor for the FEV 1 /FVC ratio. • ORs for FEV 1 /FVC were lower in the highest blood lead group than in the lowest group. • Environmental exposure to lead might be an important factor for airflow limitations

  17. Operational limits of a three level neutral point clamped converter used for controlling a hybrid energy storage system

    International Nuclear Information System (INIS)

    Etxeberria, A.; Vechiu, I.; Camblong, H.; Kreckelbergh, S.; Bacha, S.

    2014-01-01

    Highlights: • The control of a hybrid storage system using a Three Level NPC converter is analysed. • A sinusoidal PWM with an offset injection is used to control the storage system. • The operation of the selected converter is analysed in its entire operation range. • The operational limits of the Three Level NPC converter are defined. - Abstract: This work analyses the use of a Three-Level Neutral Point Clamped (3LNPC) converter to control the power flow of a Hybrid Energy Storage System (HESS) and at the same time interconnect it with the common AC bus of a microgrid. Nowadays there is not any storage technology capable of offering a high energy storage capacity, a high power capacity and a fast response at the same time. Therefore, the necessity of hybridising more than one storage technology is a widely accepted idea in order to satisfy the mentioned requirements. This work shows how the operational limits of the 3LNPC converter can be calculated and integrated in a control structure to facilitate an optimal use of the HESS according to the rules fixed by the user

  18. Pretransplant soluble CD30 level has limited effect on acute rejection, but affects graft function in living donor kidney transplantation.

    Science.gov (United States)

    Kim, Myoung Soo; Kim, Hae Jin; Kim, Soon Il; Ahn, Hyung Joon; Ju, Man Ki; Kim, Hyun Jung; Jeon, Kyung Ock; Kim, Yu Seun

    2006-12-27

    Serum soluble CD30 (sCD30) levels might be a useful marker of immunologic status in pre transplant (Tx) recipients. We retrospectively correlated preTx sCD30 levels (high versus low) on postTx graft survival, incidence of acute rejection, and graft function using stored preTx serum. Of 254 recipients who underwent kidney Tx, 120 recipients were enrolled under the uniform criteria (living donor, age >25 years, viral hepatitis free, diabetes free). The preTx sCD30 was not significantly associated with differences in graft survival rate during 47.5+/-11.4 months of follow-up (P = 0.5901). High sCD30 (> or =115 U/ml) was associated with a higher incidence of clinically or pathologically defined acute rejection than low sCD30, but the difference was not statistically significant (33.9% vs. 22.4%, P = 0.164). The response rate to antirejection therapy in patients with high sCD30 was inferior to those with low sCD30, but also was not statistically significant (33.3% vs. 7.7%, P = 0.087). However, mean serum creatinine levels in high sCD30 patients at one month, one year, and three years postTx were significantly different from those with low sCD30 (P acute rejection episodes, donor age, kidney weight/recipient body weight ratio, and preTx sCD30 levels were independent variables affecting the serum creatinine level three years postTx. PreTx sCD30 level has a limited effect on the incidence of acute rejection and response to antirejection treatment, but inversely and independently affects serum creatinine level after living donor kidney transplantation.

  19. Turbulent piloted partially-premixed flames with varying levels of O2/N2: stability limits and PDF calculations

    Science.gov (United States)

    Juddoo, Mrinal; Masri, Assaad R.; Pope, Stephen B.

    2011-12-01

    This paper reports measured stability limits and PDF calculations of piloted, turbulent flames of compressed natural gas (CNG) partially-premixed with either pure oxygen, or with varying levels of O2/N2. Stability limits are presented for flames of CNG fuel premixed with up to 20% oxygen as well as CNG-O2-N2 fuel where the O2 content is varied from 8 to 22% by volume. Calculations are presented for (i) Sydney flame B [Masri et al. 1988] which uses pure CNG as well as flames B15 to B25 where the CNG is partially-premixed with 15-25% oxygen by volume, respectively and (ii) Sandia methane-air (1:3 by volume) flame E [Barlow et al. 2005] as well as new flames E15 and E25 that are partially-premixed with 'reconstituted air' where the O2 content in nitrogen is 15 and 25% by volume, respectively. The calculations solve a transported PDF of composition using a particle-based Monte Carlo method and employ the EMST mixing model as well as detailed chemical kinetics. The addition of oxygen to the fuel increases stability, shortens the flames, broadens the reaction zone, and shifts the stoichiometric mixture fraction towards the inner side of the jet. It is found that for pure CNG flames where the reaction zone is narrow (∼0.1 in mixture fraction space), the PDF calculations fail to reproduce the correct level of local extinction on approach to blow-off. A broadening in the reaction zone up to about 0.25 in mixture fraction space is needed for the PDF/EMST approach to be able to capture these finite-rate chemistry effects. It is also found that for the same level of partial premixing, increasing the O2/N2 ratio increases the maximum levels of CO and NO but shifts the peak to richer mixture fractions. Over the range of oxygenation investigated here, stability limits have shown to improve almost linearly with increasing oxygen levels in the fuel and with increasing the contribution of release rate from the pilot.

  20. 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.

  1. Safety limit warning levels for the avoidance of excessive sound amplification to protect against further hearing loss.

    Science.gov (United States)

    Johnson, Earl E

    2017-11-01

    To determine safe output sound pressure levels (SPL) for sound amplification devices to preserve hearing sensitivity after usage. A mathematical model consisting of the Modified Power Law (MPL) (Humes & Jesteadt, 1991 ) combined with equations for predicting temporary threshold shift (TTS) and subsequent permanent threshold shift (PTS) (Macrae, 1994b ) was used to determine safe output SPL. The study involves no new human subject measurements of loudness tolerance or threshold shifts. PTS was determined by the MPL model for 234 audiograms and the SPL output recommended by four different validated prescription recommendations for hearing aids. PTS can, on rare occasion, occur as a result of SPL delivered by hearing aids at modern day prescription recommendations. The trading relationship of safe output SPL, decibel hearing level (dB HL) threshold, and PTS was captured with algebraic expressions. Better hearing thresholds lowered the safe output SPL and higher thresholds raised the safe output SPL. Safe output SPL can consider the magnitude of unaided hearing loss. For devices not set to prescriptive levels, limiting the output SPL below the safe levels identified should protect against threshold worsening as a result of long-term usage.

  2. A solubility-limited-source-term model for the geological disposal of cemented intermediate-level waste

    International Nuclear Information System (INIS)

    Robinson, P.C.; Hodgkinson, D.P.; Tasker, P.W.; Lever, D.A.; Windsor, M.E.; Grime, P.W.; Herbert, A.W.

    1988-01-01

    This paper presents and illustrates the use of a source-team model for an intermediate-level radioactive-waste repository. The model deals with the behaviour of long-lived nuclides after the initial containment period. The major processes occurring in the near-field are included, namely sorption, elemental solubility limits, chain decay and transport due to groundwater flow. The model is applied to a realistic example of ILW disposal. From this it is clear that some nuclides are present in sufficient quantities to reach their solubility limit even when the assumed sorption coefficients are large. For these nuclides the precise sorption coefficient is unimportant. It is also clear that some daughter products, in particular Pb-210, become significant. The toxicity of the repository porewater is calculated and it is shown that, although this toxicity is high compared to levels acceptable in drinking water, it is much lower than the toxicity of the waste itself. However, the near-field chemical environment is only one of a number of containment barriers. In addition, it has been shown that the rate at which radionuclides enter the rock surrounding the repository is very low. (author)

  3. Level-set reconstruction algorithm for ultrafast limited-angle X-ray computed tomography of two-phase flows.

    Science.gov (United States)

    Bieberle, M; Hampel, U

    2015-06-13

    Tomographic image reconstruction is based on recovering an object distribution from its projections, which have been acquired from all angular views around the object. If the angular range is limited to less than 180° of parallel projections, typical reconstruction artefacts arise when using standard algorithms. To compensate for this, specialized algorithms using a priori information about the object need to be applied. The application behind this work is ultrafast limited-angle X-ray computed tomography of two-phase flows. Here, only a binary distribution of the two phases needs to be reconstructed, which reduces the complexity of the inverse problem. To solve it, a new reconstruction algorithm (LSR) based on the level-set method is proposed. It includes one force function term accounting for matching the projection data and one incorporating a curvature-dependent smoothing of the phase boundary. The algorithm has been validated using simulated as well as measured projections of known structures, and its performance has been compared to the algebraic reconstruction technique and a binary derivative of it. The validation as well as the application of the level-set reconstruction on a dynamic two-phase flow demonstrated its applicability and its advantages over other reconstruction algorithms. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

  4. Factors limiting microbial growth and activity at a proposed high-level nuclear repository, Yucca Mountain, Nevada

    International Nuclear Information System (INIS)

    Kieft, T.L.; Kovacik, W.P. Jr.; Ringelberg, D.B.; White, D.C.; Haldeman, D.L.; Amy, P.S.; Hersman, L.E.

    1997-01-01

    As part of the characterization of Yucca Mountain, Nev., as a potential repository for high-level nuclear waste, volcanic tuff was analyzed for microbial abundance and activity. Tuff was collected aseptically from nine sites along a tunnel in Yucca Mountain. Microbial abundance was generally low: direct microscopic cell counts were near detection limits at all sites (3.2 X 10(1) to 2.0 X 10(5) cells g-1 [dry weight]); plate counts of aerobic heterotrophs ranged from 1.0 X 10(1) to 3.2 X 10(3) CFU g-1 (dry weight). Phospholipid fatty acid concentrations (0.1 to 3.7 pmol g-1) also indicated low microbial biomasses: diglyceride fatty acid concentrations, indicative of dead cells, were in a similar range (0.2 to 2.3 pmol g-1). Potential microbial activity was quantified as 14CO2 production in microcosms containing radiolabeled substrates (glucose, acetate, and glutamic acid); amendments with water and nutrient solutions (N and P) were used to test factors potentially limiting this activity. Similarly, the potential for microbial growth and the factors limiting growth were determined by performing plate counts before and after incubating volcanic tuff samples for 24 h under various conditions: ambient moisture, water-amended, and amended with various nutrient solutions (N, P, and organic C). A high potential for microbial activity was demonstrated by high rates of substrate mineralization (as much as 70% of added organic C in 3 weeks). Water was the major limiting factor to growth and microbial activity, while amendments with N and P resulted in little further stimulation. Organic C amendments stimulated growth more than water alone

  5. Variation of Enzyme Activities and Metabolite Levels in 24 Arabidopsis Accessions Growing in Carbon-Limited Conditions1[W

    Science.gov (United States)

    Cross, Joanna M.; von Korff, Maria; Altmann, Thomas; Bartzetko, Linda; Sulpice, Ronan; Gibon, Yves; Palacios, Natalia; Stitt, Mark

    2006-01-01

    Our understanding of the interaction of carbon (C) metabolism with nitrogen (N) metabolism and growth is based mainly on studies of responses to environmental treatments, and studies of mutants and transformants. Here, we investigate which metabolic parameters vary and which parameters change in a coordinated manner in 24 genetically diverse Arabidopsis (Arabidopsis thaliana) accessions, grown in C-limited conditions. The accessions were grown in short days, moderate light, and high nitrate, and analyzed for rosette biomass, levels of structural components (protein, chlorophyll), total phenols and major metabolic intermediates (sugars, starch, nitrate, amino acids), and the activities of seven representative enzymes from central C and N metabolism. The largest variation was found for plant weight, reducing sugars, starch at the end of the night, and several enzyme activities. High levels of one sugar correlated with high levels of other sugars and starch, and a trend to increased amino acids, slightly lower nitrate, and higher protein. The activities of enzymes at the interface of C and N metabolism correlated with each other, but were unrelated to carbohydrates, amino acid levels, and total protein. Rosette weight was unrelated or showed a weak negative trend to sugar and amino acid contents at the end of the day in most of the accessions, and was negatively correlated with starch at the end of the night. Rosette weight was positively correlated with several enzyme activities. We propose that growth is not related to the absolute levels of starch, sugars, and amino acids; instead, it is related to flux, which is indicated by the enzymatic capacity to use these central resources. PMID:17085515

  6. Feedback damping of a microcantilever at room temperature to the minimum vibration amplitude limited by the noise level.

    Science.gov (United States)

    Kawamura, Y; Kanegae, R

    2016-06-17

    Cooling the vibration amplitude of a microcantilever as low as possible is important to improve the sensitivity and resolutions of various types of scanning type microscopes and sensors making use of it. When the vibration amplitude is controlled to be smaller using a feed back control system, it is known that the obtainable minimum amplitude of the vibration is limited by the floor noise level of the detection system. In this study, we demonstrated that the amplitude of the thermal vibration of a microcantilever was suppressed to be about 0.15 pmHz(-1/2), which is the same value with the floor noise level, without the assistance of external cryogenic cooling. We think that one of the reason why we could reach the smaller amplitude at room temperature is due to stiffer spring constant of the lever, which leads to higher natural frequency and consequently lower floor noise level. The other reason is considered to be due to the increase in the laser power for the diagnostics, which lead to the decrease in the signal to noise ratio determined by the optical shot noise.

  7. The EPQ model under conditions of two levels of trade credit and limited storage capacity in supply chain management

    Science.gov (United States)

    Chung, Kun-Jen

    2013-09-01

    An inventory problem involves a lot of factors influencing inventory decisions. To understand it, the traditional economic production quantity (EPQ) model plays rather important role for inventory analysis. Although the traditional EPQ models are still widely used in industry, practitioners frequently question validities of assumptions of these models such that their use encounters challenges and difficulties. So, this article tries to present a new inventory model by considering two levels of trade credit, finite replenishment rate and limited storage capacity together to relax the basic assumptions of the traditional EPQ model to improve the environment of the use of it. Keeping in mind cost-minimisation strategy, four easy-to-use theorems are developed to characterise the optimal solution. Finally, the sensitivity analyses are executed to investigate the effects of the various parameters on ordering policies and the annual total relevant costs of the inventory system.

  8. Energy levels of a scalar particle in a static gravitational field close to the black hole limit

    Science.gov (United States)

    Gossel, G. H.; Berengut, J. C.; Flambaum, V. V.

    2011-10-01

    The bound-state energy levels of a scalar particle in the gravitational field of finite-sized objects with interiors described by the Florides and Schwarzschild metrics are found. For these metrics, bound states with zero energy (where the binding energy is equal to the rest mass of the scalar particle) only exist when a singularity occurs in the metric. Therefore, in contrast to the Coulomb case, no pairs are produced in the non-singular static metric. For the Florides metric the singularity occurs in the black hole limit, while for the Schwarzschild interior metric it corresponds to infinite pressure at the center. Moreover, the energy spectrum is shown to become quasi-continuous as the metric becomes singular.

  9. Seated limits-of-stability of athletes with disabilities with regard to competitive levels and sport classification.

    Science.gov (United States)

    Santos, P B R; Vigário, P S; Mainenti, M R M; Ferreira, A S; Lemos, T

    2017-12-01

    In this study, we asked whether wheelchair rugby (WR) classification and competitive level influence trunk function of athletes with disabilities, in terms of seated limits-of-stability (LoS). Twenty-eight athletes were recruited from international- and national-level WR teams, with each group exhibiting marked differences in years of sports practice and training volume. Athletes were also distributed into three groups according their classification: low-point (0.5-1.5-point); mid-point (2.0-2.5-point); and high-point (3.0-3.5-point). Athletes were asked to sit on a force platform and to lean the body as far as possible in eight predefined directions. Center of pressure (COP) coordinates were calculated from the ground reaction forces acquired with the force platform. LoS were computed as the area of ellipse adjusted to maximal COP excursion achieved for the eight directions. ANOVAs reveal that LoS were not different when international- and national-level players were compared (P=.744). Nevertheless, LoS were larger in players from the high-point group than from the low-point group (P=.028), with the mid-point group being not different from both (P>.194). In summary, (i) competitive level does not impact LoS measures and (ii) LoS are remarkably distinct when comparing both extremes of the WR classification range. Our results suggest that, as a training-resistant measure, LoS could be a valid assessment of trunk impairment, potentially contributing to the development of an evidence-based WR classification. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  10. Rates and limits of climatic change: Discussion of possible targets; Rates and limits of temperature, precipitation, and sea-level changes

    Energy Technology Data Exchange (ETDEWEB)

    Gleick, P H [Pacific Inst. for SiDES, Berkeley, CA (US); Sassin, W [Landl (AT)

    1990-10-01

    The rate of sea-level rise over the next century is likely to accelerate rapidly and exceed rates of rise experienced over the last several thousand years. Under these conditions, adverse effects on natural ecosystems such as coastal marshes and coral reef islands would be widely observable by 2050, and would be noticeable in vulnerable ecosystems by the year 2000, even under low sea-level rise scenario. Non-linearities and sudden events such as storm surges and a change in storm frequency and intensity could lead to damages even earlier. Similarly, change in temperature and precipitation patterns far greater than those experienced in the last 10000to 100000 years seem likely unless strong actions are taken soon. Rates of change in temperature, precipitation, and sea level over geologic time have often exceeded the rates expected over the next century from global warming. These large excursions, however, were often accompanied by dramatic changes in ecosystems and by large species extinctions, and they occurred when no human infrastructure existed. The adaptive abilities of natural ecosystems can be used to define targets of maximum rates of rise. For coral reef islands and coastal marshes, the maximum rate of accretion of materials is 10 to 15 mm/yr. At this rate, however, many reefs and marshes that accrete materials at slower rates will be inundated and destroyed. Average rates of accretion for marshes are lower - between 2 and 5 mm/yr, and between 5 and 10 mm/yr for coral reefs. Even at these lower rates, some ecosystem losses are to be expected. This information leads to a recommended target for the rate of sea-level rise of between 20 and 50 mm per decade, and a target for absolute sea-level rise of between 0.2 and 0.5 above the 1990 global mean sea level. (authors).

  11. Relation of N-terminal pro B-type natriuretic peptide levels after symptom-limited exercise to baseline and ischemia levels.

    Science.gov (United States)

    van der Zee, P Marc; Verberne, Hein J; van Spijker, Rianne C; van Straalen, Jan P; Fischer, Johan C; Sturk, Augueste; van Eck-Smit, Berthe L F; de Winter, Robbert J

    2009-03-01

    Circulating levels of B-type natriuretic peptide (BNP) and the amino-terminal portion of the prohormone (NT-proBNP) have been reported to increase immediately after myocardial ischemia. The association between extent of exercise-induced myocardial ischemia measured using myocardial perfusion scintigraphy and the magnitude and time course of changes in NT-proBNP was studied. One hundred one patients underwent symptom-limited exercise myocardial perfusion scintigraphy. Myocardial ischemia was assessed semiquantitatively. Serum samples were obtained before the start of exercise (baseline), at maximal exercise, and every hour up to 6 hours after maximal exercise. Myocardial ischemia was present in 37 patients (37%). NT-proBNP rapidly increased during exercise (to 113%, interquartile range 104 to 144, and 118%, interquartile range 106 to 142, of baseline, respectively), with a second peak at 4 (141%, interquartile range 119 to 169) and 5 hours (136%, interquartile range 93 to 188), respectively. Absolute changes between NT-proBNP at baseline and at maximum exercise in patients with versus without ischemia were similar (median, 30 pg/ml, interquartile range 7 to 45 vs 15, interquartile range 4 to 46, respectively, p = 0.230), but absolute change between baseline and the secondary peak was higher in patients with ischemia than in patients without ischemia (median 64 pg/ml, interquartile range 32 to 172 vs 34, interquartile range 19 to 85, respectively, p = 0.024). In multivariate linear stepwise regression analysis of determinants of changes in NT-proBNP after exercise, baseline NT-proBNP was the only independent determinant of absolute changes at maximum exercise, whereas the presence of ischemia was not predictive. Baseline NT-proBNP, cystatin C, and end-systolic volume were independent determinants of the absolute increase to secondary peak levels. In conclusion, myocardial ischemia per se did not lead to additional increases in NT-proBNP within 6 hours after exercise.

  12. Evaluation of functional limitations in female soccer players and their relationship with sports level--a cross sectional study.

    Directory of Open Access Journals (Sweden)

    Monika Grygorowicz

    Full Text Available THE MAIN OBJECTIVES OF THE STUDY: the aim of this study was to analyze: a abnormalities in the length of lower limb muscles, b the correctness of movement patterns, and c the impact of functional limitations of muscles on the correctness of fundamental movement patterns in a group of female soccer players, in relation to their skill level. MATERIALS AND METHODS: 21 female soccer players from Polish Ekstraklasa and 22 players from the 1(st Division were tested for lower limb muscle length restrictions and level of fundamental movement skills (with the Fundamental Movement Screen™ test concept by Gray Cook. Chi-square test was used for categorical unrelated variables. Differences between groups in absolute point values were analyzed using the non-parametric Mann-Whitney U test. Statistical significance was set at p<0.05. RESULTS: Statistically significant higher number of measurements indicating an abnormal length of rectus femoris was observed in the 1st Division group (p = 0.0433. In the group of Ekstraklasa the authors obtained a significantly higher number of abnormal hamstring test results (p = 0.0006. Ekstraklasa players scored higher in the rotational stability test of the trunk (p = 0.0008, whereas the 1st Division players scored higher in the following tests: deep squat (p = 0.0220, in-line lunge (p = 0.0042 and active straight leg raise (p = 0.0125. The results suggest that there are different functional reasons affecting point values obtained in the FMS™ tests in both analyzed groups. CONCLUSIONS: The differences in the flexibility of rectus femoris and hamstring muscle observed between female soccer players with different levels of training, may result from a long-term impact of soccer training on the muscle-tendon system and articular structures. Different causes of abnormalities in fundamental movement patterns in both analyzed groups suggest the need for tailoring prevention programs to the level of sport

  13. Concentration Limits in the Cement Based Swiss Repository for Long-lived, Intermediate-level Radioactive Wastes (LMA)

    International Nuclear Information System (INIS)

    Berner, Urs

    1999-12-01

    The Swiss repository concept for long-lived, intermediate-level radioactive wastes (LMA), in Swiss terminology) foresees cylindrical concrete silos surrounded by a ring of granulated bentonite to deposit the waste. As one of the possible options and similar to the repository for high level wastes, the silos will be located in a deep crystalline host rock. Solidified with concrete in steel drums, the waste is stacked into a silo and the silo is then backfilled with a porous mortar. To characterize the release of radionuclides from the repository, the safety assessment considers first the dissolution into the pore water of the concrete, and then diffusion through the outer bentonite ring into the deep crystalline groundwater. For 19 safety relevant radionuclides (isotopes of U, Th, Pa, Np, Pu, Am, Ni, Zr, Mo, Nb, Se, Sr, Ra, Tc, Sn, I, C, Cs, Cl) the report recommends maximum elemental concentrations to be expected in the cement pore water of the particularly considered repository. These limits will form the parameter base for subsequent release model chains. Concentration limits in a geochemical environment are usually obtained from thermodynamic equilibrium calculations performed with geochemical speciation codes. However, earlier studies revealed that this procedure does not always lead to reliable results. Main reasons for this are the complexity of the systems considered, as well as the lacking completeness of, and the uncertainty associated with the thermodynamic data. To improve the recommended maximum concentrations for a distinct repository design, this work includes additional design- and system-dependent criteria. The following processes, inventories and properties are considered in particular: a) recent experimental investigations, particularly from cement systems, b) thermodynamic model calculations when reliable data are available, c) total inventories of radionuclides, d) sorption- and co-precipitation processes, e) dilution with stable isotopes, f

  14. 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

  15. 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

  16. Prediction of radionuclide invention for low-and intermediate-level radioactive waste by considering concentration limit of waste package

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Kang Il; Kim, Min Seong; Jeong, Noh Gyeon; Park, Jin Beak [Korea Radioactive Waste Agency(KORAD), Daejeon (Korea, Republic of)

    2017-03-15

    The result of a preliminary safety assessment that was completed by applying the radionuclide inventory calculated on the basis of available data from radioactive waste generation agencies suggested that many difficulties are to be expected with regard to disposal safety and operation. Based on the results of the preliminary safety assessment of the entire disposal system, in this paper, a unit package exceeding the safety goal is selected that occupies a large proportion of radionuclides in intermediate-level radioactive waste. We introduce restrictions on the amount of radioactivity in a way that excludes the high surface dose rate of the package. The radioactivity limit for disposal will be used as the baseline data for establishing the acceptance criteria and the disposal criteria for each disposal facility to meet the safety standards. It is necessary to draw up a comprehensive safety development plan for the Gyeongju waste disposal facility that will contribute to the construction of a Safety Case for the safety optimization of radioactive waste disposal facilities.

  17. Quantum driving of a two level system: quantum speed limit and superadiabatic protocols – an experimental investigation

    International Nuclear Information System (INIS)

    Malossi, N; Arimondo, E; Ciampini, D; Mannella, R; Bason, M G; Viteau, M; Morsch, O

    2013-01-01

    A fundamental requirement in quantum information processing and in many other areas of science is the capability of precisely controlling a quantum system by preparing a quantum state with the highest fidelity and/or in the fastest possible way. Here we present an experimental investigation of a two level system, characterized by a time-dependent Landau-Zener Hamiltonian, aiming to test general and optimal high-fidelity control protocols. The experiment is based on a Bose-Einstein condensate (BEC) loaded into an optical lattice, then accelerated, which provides a high degree of control over the experimental parameters. We implement generalized Landau-Zener sweeps, comparing them with the well-known linear Landau-Zener sweep. We drive the system from an initial state to a final state with fidelity close to unity in the shortest possible time (quantum brachistochrone), thus reaching the ultimate speed limit imposed by quantum mechanics. On the opposite extreme of the quantum control spectrum, the aim is not to minimize the total transition time but to maximize the adiabaticity during the time-evolution, the system being constrained to the adiabatic ground state at any time. We implement such transitionless superadiabatic protocols by an appropriate transformation of the Hamiltonian parameters. This transformation is general and independent of the physical system.

  18. Pulsed vs. CW low level light therapy on osteoarticular signs and symptoms in limited scleroderma (CREST syndrome)

    Science.gov (United States)

    Barolet, Daniel

    2012-03-01

    Limited cutaneous systemic sclerosis (lcSSc) was formerly known as CREST syndrome in reference to the associated clinical features: Calcinosis, Raynaud's phenomenon, Esophageal dysfunction, Sclerodactyly, and Telangiectasias. The transforming growth factor beta (TGF-β) has been identified has a major player in the pathogenic process, while low level light therapy (LLLT) has been shown to modulate this cytokine superfamily. This case study was conducted to assess the efficacy of 940nm using microsecond domain pulsing and continuous wave mode (CW) on osteoarticular signs and symptoms associated with lcSSc. The patient was treated two to three times a week for 13 weeks, using a sequential pulsing mode on one elbow, and a CW mode on the other. Efficacy assessments included inflammation, symptoms, pain, and health scales, patient satisfaction, clinical global impression, and adverse effects monitoring. Significant functional and morphologic improvements were observed after LLLT, with best results seen with the pulsing mode. No significant adverse effects were noted. Two mechanisms of action may be at play. The 940nm wavelength provides inside-out heating possibly vasodilating capillaries which in turn increases catabolic processes leading to a reduction of in situ calcinosis. LLLT may also improve symptoms by triggering a cascade of cellular reactions, including the modulation of inflammatory mediators.

  19. Special Analysis: Updated Analysis of the Effect of Wood Products on Trench Disposal Limits at the E-Area Low-Level Waste Facility

    International Nuclear Information System (INIS)

    Cook, J.R.

    2001-01-01

    This Special Analysis (SA) develops revised radionuclide inventory limits for trench disposal of low-level radioactive waste in the presence of wood products in the E-Area Low-Level Waste Facility. These limits should be used to modify the Waste Acceptance Criteria (WAC) for trench disposal. Because the work on which this SA is based employed data from tests using 100 percent wood products, the 40 percent limitation on wood products for trench (i.e., slit or engineered trench) disposal is not needed in the modified WAC

  20. Exercise and limitations in physical activity levels among new dialysis patients in the United States: an epidemiologic study.

    Science.gov (United States)

    Stack, Austin G; Murthy, Bhamidipati

    2008-12-01

    Epidemiologic studies of physical activity among patients with end-stage renal disease (ESRD) are lacking. The aim of this study was to describe the patterns of physical activity among new dialysis patients in the United States. Multivariate logistic regression analyses examined associations of self-reported limitations in physical activity and exercise frequency with sociodemographic and clinical variables in 2,264 patients from Wave 2 of the Dialysis Morbidity and Mortality Study. Overall, 56% of patients exercised less than once a week, 75% reported severe limitations in vigorous activities, whereas 42% had severe limitations in moderate physical activities. Fewer limitations in moderate or vigorous activities correlated positively with male gender (odds-ratio [OR] = 1.61), black race OR =1.49), Hispanic ethnicity (OR = 2.39), serum albumin (OR = 1.69 per 1 g/L higher), positive affect (OR = 2.33), peritoneal dialysis (OR = 1.90), and negatively with age (OR = 0.67), heart failure (OR = 0.75), peripheral vascular disease (OR = 0.69), malnutrition (OR = 0.67), and depression (OR = 0.39). Patients reporting fewer limitations in moderate or vigorous activities (OR = 1.35 and 1.28, respectively), or frequent visits with a dietitian (2 to 3 times per week vs. less) (OR = 1.21) in the pre-ESRD period exercised more frequently. Limitations in physical activity are common among new ESRD patients and these, in part, are related to pre-existing cardiovascular disease, malnutrition, and mental health.

  1. Relation of N-Terminal Pro B-Type Natriuretic Peptide Levels After Symptom-Limited Exercise to Baseline and Ischemia Levels

    NARCIS (Netherlands)

    van der Zee, P. Marc; Verberne, Hein J.; van Spijker, Rianne C.; van Straalen, Jan P.; Fischer, Johan C.; Sturk, Augueste; van Eck-Smit, Berthe L. F.; de Winter, Robbert J.

    2009-01-01

    Circulating levels of B-type natriuretic peptide (BNP) and the amino-terminal portion of the prohormone (NT-proBNP) have been reported to increase immediately after myocardial ischemia. The association between extent of exercise-induced myocardial ischemia measured using myocardial perfusion

  2. High levels of time contraction in young children in dual tasks are related to their limited attention capacities.

    Science.gov (United States)

    Hallez, Quentin; Droit-Volet, Sylvie

    2017-09-01

    Numerous studies have shown that durations are judged shorter in a dual-task condition than in a simple-task condition. The resource-based theory of time perception suggests that this is due to the processing of temporal information, which is a demanding cognitive task that consumes limited attention resources. Our study investigated whether this time contraction in a dual-task condition is greater in younger children and, if so, whether this is specifically related to their limited attention capacities. Children aged 5-7years were given a temporal reproduction task in a simple-task condition and a dual-task condition. In addition, different neuropsychological tests were used to assess not only their attention capacities but also their capacities in terms of working memory and information processing speed. The results showed a shortening of perceived time in the dual task compared with the simple task, and this increased as age decreased. The extent of this shortening effect was directly linked to younger children's limited attentional capacities; the lower their attentional capacities, the greater the time contraction. This study demonstrated that children's errors in time judgments are linked to their cognitive capacities rather than to capacities that are specific to time. Copyright © 2017 Elsevier Inc. All rights reserved.

  3. Transuranium element toxicity: dose-response relationships at low exposure levels. Summary and speculative interpretation relative to exposure limits

    International Nuclear Information System (INIS)

    Thompson, R.C.

    1975-01-01

    A summary is given of information on transuranium element toxicity and the correlation of this information with current established exposure limits. It is difficult to calculate a biologically relevant radiation dose from deposited plutonium; it is exposure that must be controlled in order to prevent biological effect, and if the relationship between exposure and effect is known, then radiation dose is of no concern. There are extensive data on the effects of plutonium in bone. Results of studies at the University of Utah indicate that plutonium in beagles may be as much as ten times more toxic than radium. It has been suggested that this toxicity ratio may be even higher in man than in the beagle dog because of differences in surface-to-volume ratios and differences in the rate of burial of surface-deposited plutonium. The present capabilities for extrapolating dose-effect relationships seem to be limited to the setting of upper limits, based on assumptions of linearity and considerations related to natural background

  4. Glycogen synthase kinase 3 has a limited role in cell cycle regulation of cyclin D1 levels.

    Science.gov (United States)

    Yang, Ke; Guo, Yang; Stacey, William C; Harwalkar, Jyoti; Fretthold, Jonathan; Hitomi, Masahiro; Stacey, Dennis W

    2006-08-30

    The expression level of cyclin D1 plays a vital role in the control of proliferation. This protein is reported to be degraded following phosphorylation by glycogen synthase kinase 3 (GSK3) on Thr-286. We recently showed that phosphorylation of Thr-286 is responsible for a decline in cyclin D1 levels during S phase, an event required for efficient DNA synthesis. These studies were undertaken to test the possibility that phosphorylation by GSK3 is responsible for the S phase specific decline in cyclin D1 levels, and that this event is regulated by the phosphatidylinositol 3-kinase (PI3K)/AKT signaling pathway which controls GSK3. We found, however, that neither PI3K, AKT, GSK3, nor proliferative signaling activity in general is responsible for the S phase decline in cyclin D1 levels. In fact, the activity of these signaling kinases does not vary through the cell cycle of proliferating cells. Moreover, we found that GSK3 activity has little influence over cyclin D1 expression levels during any cell cycle phase. Inhibition of GSK3 activity by siRNA, LiCl, or other chemical inhibitors failed to influence cyclin D1 phosphorylation on Thr-286, even though LiCl efficiently blocked phosphorylation of beta-catenin, a known substrate of GSK3. Likewise, the expression of a constitutively active GSK3 mutant protein failed to influence cyclin D1 phosphorylation or total protein expression level. Because we were unable to identify any proliferative signaling molecule or pathway which is regulated through the cell cycle, or which is able to influence cyclin D1 levels, we conclude that the suppression of cyclin D1 levels during S phase is regulated by cell cycle position rather than signaling activity. We propose that this mechanism guarantees the decline in cyclin D1 levels during each S phase; and that in so doing it reduces the likelihood that simple over expression of cyclin D1 can lead to uncontrolled cell growth.

  5. Why Organization May Be the Primary Limitation to Implementing Sustainability at the Local Level: Examples from Swedish Case Studies

    Directory of Open Access Journals (Sweden)

    E. Carina H. Keskitalo

    2017-03-01

    Full Text Available Much of the effort to address environmental issues at the local level has focused on defining principles and aims rather than addressing the operational difficulties of implementation. Drawing upon insights from sustainability scholarship, this study reviews two cases: the development of a Swedish standard for implementing sustainable development at municipality, county council, and regional levels, and attempts by a small rural municipality to establish a process towards implementing the Aalborg Commitments. The research illustrates the specific organizational and managerial complexity of these case study experiences. It concludes that an organizational focus on integration and mainstreaming deserves particular attention to achieve broader sustainability, or related environmental or adaptation goals. The results, in particular, highlight the role that integrated management systems can play for sustainability work at the local level.

  6. Caveats and limitations of plate reader-based high-throughput kinetic measurements of intracellular calcium levels

    International Nuclear Information System (INIS)

    Heusinkveld, Harm J.; Westerink, Remco H.S.

    2011-01-01

    Calcium plays a crucial role in virtually all cellular processes, including neurotransmission. The intracellular Ca 2+ concentration ([Ca 2+ ] i ) is therefore an important readout in neurotoxicological and neuropharmacological studies. Consequently, there is an increasing demand for high-throughput measurements of [Ca 2+ ] i , e.g. using multi-well microplate readers, in hazard characterization, human risk assessment and drug development. However, changes in [Ca 2+ ] i are highly dynamic, thereby creating challenges for high-throughput measurements. Nonetheless, several protocols are now available for real-time kinetic measurement of [Ca 2+ ] i in plate reader systems, though the results of such plate reader-based measurements have been questioned. In view of the increasing use of plate reader systems for measurements of [Ca 2+ ] i a careful evaluation of current technologies is warranted. We therefore performed an extensive set of experiments, using two cell lines (PC12 and B35) and two fluorescent calcium-sensitive dyes (Fluo-4 and Fura-2), for comparison of a linear plate reader system with single cell fluorescence microscopy. Our data demonstrate that the use of plate reader systems for high-throughput real-time kinetic measurements of [Ca 2+ ] i is associated with many pitfalls and limitations, including erroneous sustained increases in fluorescence, limited sensitivity and lack of single cell resolution. Additionally, our data demonstrate that probenecid, which is often used to prevent dye leakage, effectively inhibits the depolarization-evoked increase in [Ca 2+ ] i . Overall, the data indicate that the use of current plate reader-based strategies for high-throughput real-time kinetic measurements of [Ca 2+ ] i is associated with caveats and limitations that require further investigation. - Research highlights: → The use of plate readers for high-throughput screening of intracellular Ca 2+ is associated with many pitfalls and limitations. → Single cell

  7. The Prediction of Reading Levels between Second and Third Grade Limited English Proficient Students in a Bilingual Program

    Science.gov (United States)

    Moses, Britani Creel

    2010-01-01

    The purpose of this study was to predict the third grade English reading TAKS scores while considering the same students' native language, Spanish, reading level as assessed by a state-approved reading assessment, the Evaluacion del desarrollo de la lectura (EDL), from the end of the second grade year. In addition, this study was been designed to…

  8. Dose limits

    International Nuclear Information System (INIS)

    Fitoussi, L.

    1987-12-01

    The dose limit is defined to be the level of harmfulness which must not be exceeded, so that an activity can be exercised in a regular manner without running a risk unacceptable to man and the society. The paper examines the effects of radiation categorised into stochastic and non-stochastic. Dose limits for workers and the public are discussed

  9. Sink limitation induces the expression of multiple soybean vegetative lipoxygenase mRNAs while the endogenous jasmonic acid level remains low.

    Science.gov (United States)

    Bunker, T W; Koetje, D S; Stephenson, L C; Creelman, R A; Mullet, J E; Grimes, H D

    1995-08-01

    The response of individual members of the lipoxygenase multigene family in soybeans to sink deprivation was analyzed. RNase protection assays indicated that a novel vegetative lipoxygenase gene, vlxC, and three other vegetative lipoxygenase mRNAs accumulated in mature leaves in response to a variety of sink limitations. These data suggest that several members of the lipoxygenase multigene family are involved in assimilate partitioning. The possible involvement of jasmonic acid as a signaling molecule regulating assimilate partitioning into the vegetative storage proteins and lipoxygenases was directly assessed by determining the endogenous level of jasmonic acid in leaves from plants with their pods removed. There was no rise in the level of endogenous jasmonic acid coincident with the strong increase in both vlxC and vegetative storage protein VspB transcripts in response to sink limitation. Thus, expression of the vegetative lipoxygenases and vegetative storage proteins is not regulated by jasmonic acid in sink-limited leaves.

  10. Management of endocrine disease: value and limitations of assessing vitamin D nutritional status and advised levels of vitamin D supplementation.

    Science.gov (United States)

    Romagnoli, Elisabetta; Pepe, Jessica; Piemonte, Sara; Cipriani, Cristiana; Minisola, Salvatore

    2013-10-01

    The growing attention to the role of vitamin D in skeletal and extra-skeletal diseases over the last decade induced an increased demand for vitamin D determination as well as a dramatic rise of sales of vitamin D supplement. However, several critical points in this field remain to be clarified. We lack a clear consensus about the definition of vitamin D deficiency, insufficiency, and sufficiency. The identification of different thresholds defining vitamin D status has relevant implications in clinical practice. In fact, the worldwide prevalence of low vitamin D status is highly varying according to the level of 25(OH)D utilized to define sufficiency. Therefore, the assessment of 25-hydroxyvitamin D levels may have a critical role, but a number of different technical problems associated with its determination may interfere in interpreting the results. The hydrophobic nature of vitamin D and the tight binding to its carrier (vitamin D binding protein), the different forms circulating in blood, and the issue of standardization are among the most important factors influencing the measurement of this metabolite. Another controversial point relies on the conflicting guidance on prevention and treatment of vitamin D deficiency endorsed by different medical and scientific communities. In particular, uncertainty exists about how to replete vitamin D stores, how to maintain normal 25(OH)D levels after repletion, which form of vitamin D is preferable for supplementation, and which route of administration and dosing regimens are advisable. Finally, concerns have been raised regarding vitamin D toxicity and its adverse effects.

  11. Quench limits

    International Nuclear Information System (INIS)

    Sapinski, M.

    2012-01-01

    With thirteen beam induced quenches and numerous Machine Development tests, the current knowledge of LHC magnets quench limits still contains a lot of unknowns. Various approaches to determine the quench limits are reviewed and results of the tests are presented. Attempt to reconstruct a coherent picture emerging from these results is taken. The available methods of computation of the quench levels are presented together with dedicated particle shower simulations which are necessary to understand the tests. The future experiments, needed to reach better understanding of quench limits as well as limits for the machine operation are investigated. The possible strategies to set BLM (Beam Loss Monitor) thresholds are discussed. (author)

  12. Convergent Evolution of Hemoglobin Function in High-Altitude Andean Waterfowl Involves Limited Parallelism at the Molecular Sequence Level.

    Directory of Open Access Journals (Sweden)

    Chandrasekhar Natarajan

    2015-12-01

    Full Text Available A fundamental question in evolutionary genetics concerns the extent to which adaptive phenotypic convergence is attributable to convergent or parallel changes at the molecular sequence level. Here we report a comparative analysis of hemoglobin (Hb function in eight phylogenetically replicated pairs of high- and low-altitude waterfowl taxa to test for convergence in the oxygenation properties of Hb, and to assess the extent to which convergence in biochemical phenotype is attributable to repeated amino acid replacements. Functional experiments on native Hb variants and protein engineering experiments based on site-directed mutagenesis revealed the phenotypic effects of specific amino acid replacements that were responsible for convergent increases in Hb-O2 affinity in multiple high-altitude taxa. In six of the eight taxon pairs, high-altitude taxa evolved derived increases in Hb-O2 affinity that were caused by a combination of unique replacements, parallel replacements (involving identical-by-state variants with independent mutational origins in different lineages, and collateral replacements (involving shared, identical-by-descent variants derived via introgressive hybridization. In genome scans of nucleotide differentiation involving high- and low-altitude populations of three separate species, function-altering amino acid polymorphisms in the globin genes emerged as highly significant outliers, providing independent evidence for adaptive divergence in Hb function. The experimental results demonstrate that convergent changes in protein function can occur through multiple historical paths, and can involve multiple possible mutations. Most cases of convergence in Hb function did not involve parallel substitutions and most parallel substitutions did not affect Hb-O2 affinity, indicating that the repeatability of phenotypic evolution does not require parallelism at the molecular level.

  13. Investigation levels of radioisotopes in the body and in urine consequences of the recent recommendations on the annual limits of intake

    International Nuclear Information System (INIS)

    Shamai, Y.; Tirkel, M.; Schlesinger, T.

    1980-01-01

    The recently presented recommendations of Committee 2 of the International Commission on Radiological Protection (ICRP) concerning annual limits of intake (ALI) for workers differ in many cases from the maximum permissible annual intake (MPAI) previously recommended. The new recommendations directly influence the derived health physics parameters, such as the acceptable body burden and concentration of radioisotopes in the urine. The investigation level at any time after intake was defined as the concentration of activity in the urine arising from an intake of 1/20 of an ALI. An analogous definition is used for the total body investigation level. A computer code was written which calculates the investigation levels in the body and urine. Results are given for some commonly used radioisotopes, as a function of time after ingestion. From these investigation levels it is possible to calculate the levels in urine and the body arising from an intake that corresponds to a particular committed dose. (H.K.)

  14. 25-hydroxy-Vitamin D status: limitations in comparison and clinical interpretation of serum-levels across different assay methods.

    Science.gov (United States)

    Enko, Dietmar; Fridrich, Leo; Rezanka, Erwin; Stolba, Robert; Ernst, Juliane; Wendler, Iris; Fabian, Daniel; Hauptlorenz, Susanne; Halwachs-Baumann, Gabriele

    2014-01-01

    Background: Over the last decade, clinical interest to evaluate human 25-hydroxy-vitamin D (25[OH]D) serum levels has increased exponentially. In the present study, four chemiluminescence immunoassays (CLIA), one radioimmunoassy (RIA), and one high performance liquid chromatography (HPLC) method were compared and also with the liquid chromatography-tandem mass spectrometry (LC-MS/MS) method in view of 25(OH)D serum level determination. Methods: For the method comparison, blood samples from 133 consecutive patients were prospectively collected. All participants gave written informed consent for their blood samples to be used in this study. They came to the Department of Nuclear Medicine of the Central Hospital Steyr (Austria) for osteodensidometric measurement as part of their preventive medical check-up. Pearson's correlation coefficients, Bland-Altman plots, and paired t-tests were calculated. Assay-specific reference ranges were considered using blood samples from persons with normal parathormone, calcium, and total-protein values (n = 97). Results: The highest correlation was between the HPLC and the LC-MS/MS method (r = 0.96). The lowest correlation was between the cobas Vitamin D3 assay (Roche) and any of the evaluated assays (r = 0.46 - 0.63). Bland-Altman plots revealed a big negative mean bias in three assays (cobas Vitamin D3 assay [Roche]: -22.8; DiaSorin LIAISON [25[OH]D total CLIA [Diasorin]: -18.4; Diasorin 25[OH]D125 I RIA [Diasorin]: -23.8 [nmol/L]) and a much smaller positive mean bias in the other assays (ClinRep complete 25[OH]D2/D3 HPLC kit [Recipe]: 2.7; ADVIA Centaur Vitamin D total assay [Siemens]: 8.2; IDS total vitamin D assay [Immunodiagnostic Systems]: 12.1 [nmol/L]) compared to the LC-MS/MS method. Meanwhile, the manufacturer has withdrawn the cobas Vitamin D3 assay from the market. Conclusions: Poor antibody specificity with cross-reactivity to other vitamin D metabolites, incomplete extraction of the 25(OH)D analyte from the vitamin D

  15. Level of data quality from Health Management Information Systems in a resources limited setting and its associated factors, eastern Ethiopia

    Directory of Open Access Journals (Sweden)

    Kidist Teklegiorgis

    2016-08-01

    Methods: A cross-sectional study was conducted by using structured questionnaires in Dire Dawa Administration health facilities. All unit and/or department heads from all government health facilities were selected. The data was analysed using STATA version 11. Frequency and percentages were computed to present the descriptive findings. Association between variables was computed using binary logistic regression. Results: Over all data quality was found to be 75.3% in unit and/or departments. Trained staff to fill format, decision based on supervisor directives and department heads seek feedback were significantly associated with data quality and their magnitudes were (AOR = 2.253, 95% CI [1.082, 4.692], (AOR = 2.131, 95% CI [1.073, 4.233] and (AOR = 2.481, 95% CI [1.262, 4.876], respectively. Conclusion: Overall data quality was found to be below the national expectation level. Low data quality was found at health posts compared to health centres and hospitals. There was also a shortage of assigned HIS personnel, separate HIS offices, and assigned budgets for HIS across all units and/or departments.

  16. Radio-frequency electromagnetic field (RF-EMF) exposure levels in different European outdoor urban environments in comparison with regulatory limits.

    Science.gov (United States)

    Urbinello, Damiano; Joseph, Wout; Huss, Anke; Verloock, Leen; Beekhuizen, Johan; Vermeulen, Roel; Martens, Luc; Röösli, Martin

    2014-07-01

    Concerns of the general public about potential adverse health effects caused by radio-frequency electromagnetic fields (RF-EMFs) led authorities to introduce precautionary exposure limits, which vary considerably between regions. It may be speculated that precautionary limits affect the base station network in a manner that mean population exposure unintentionally increases. The objectives of this multicentre study were to compare mean exposure levels in outdoor areas across four different European cities and to compare with regulatory RF-EMF exposure levels in the corresponding areas. We performed measurements in the cities of Amsterdam (the Netherlands, regulatory limits for mobile phone base station frequency bands: 41-61 V/m), Basel (Switzerland, 4-6 V/m), Ghent (Belgium, 3-4.5 V/m) and Brussels (Belgium, 2.9-4.3 V/m) using a portable measurement device. Measurements were conducted in three different types of outdoor areas (central and non-central residential areas and downtown), between 2011 and 2012 at 12 different days. On each day, measurements were taken every 4s for approximately 15 to 30 min per area. Measurements per urban environment were repeated 12 times during 1 year. Arithmetic mean values for mobile phone base station exposure ranged between 0.22 V/m (Basel) and 0.41 V/m (Amsterdam) in all outdoor areas combined. The 95th percentile for total RF-EMF exposure varied between 0.46 V/m (Basel) and 0.82 V/m (Amsterdam) and the 99th percentile between 0.81 V/m (Basel) and 1.20 V/m (Brussels). All exposure levels were far below international reference levels proposed by ICNIRP (International Commission on Non-Ionizing Radiation Protection). Our study did not find indications that lowering the regulatory limit results in higher mobile phone base station exposure levels. Copyright © 2014 Elsevier Ltd. All rights reserved.

  17. Current limiters

    Energy Technology Data Exchange (ETDEWEB)

    Loescher, D.H. [Sandia National Labs., Albuquerque, NM (United States). Systems Surety Assessment Dept.; Noren, K. [Univ. of Idaho, Moscow, ID (United States). Dept. of Electrical Engineering

    1996-09-01

    The current that flows between the electrical test equipment and the nuclear explosive must be limited to safe levels during electrical tests conducted on nuclear explosives at the DOE Pantex facility. The safest way to limit the current is to use batteries that can provide only acceptably low current into a short circuit; unfortunately this is not always possible. When it is not possible, current limiters, along with other design features, are used to limit the current. Three types of current limiters, the fuse blower, the resistor limiter, and the MOSFET-pass-transistor limiters, are used extensively in Pantex test equipment. Detailed failure mode and effects analyses were conducted on these limiters. Two other types of limiters were also analyzed. It was found that there is no best type of limiter that should be used in all applications. The fuse blower has advantages when many circuits must be monitored, a low insertion voltage drop is important, and size and weight must be kept low. However, this limiter has many failure modes that can lead to the loss of over current protection. The resistor limiter is simple and inexpensive, but is normally usable only on circuits for which the nominal current is less than a few tens of milliamperes. The MOSFET limiter can be used on high current circuits, but it has a number of single point failure modes that can lead to a loss of protective action. Because bad component placement or poor wire routing can defeat any limiter, placement and routing must be designed carefully and documented thoroughly.

  18. Dose limits, constraints, reference levels. What does it mean for radiation protection?; Grenzwerte, Richtwerte, Referenzwerte. Was bedeutet das fuer den Strahlenschutz

    Energy Technology Data Exchange (ETDEWEB)

    Breckow, J. [Technische Hochschule Mittelhessen (THM), Giessen (Germany). Inst. fuer Medizinische Physik und Strahlenschutz (IMPS)

    2016-07-01

    The established concept of radiation protection with its basic principles justification, optimization, and limitation has proved its value and is going to be continued. In its deeper meaning, however, the concept is rather subtle and complex. Furthermore, in some aspects there remain some breaches or inconsistencies. This is just true for the terms dose limit, reference lever, and constraint that are tightly associated with the radiation protection principles. In order to guarantee the ability of radiation protection in whole extent, the subtle differences of meaning have to be communicated. There is a permanent need to defend the conceptual function of these terms against deliberate or undeliberate misinterpretations. Reference levels are definitely not the same as dose limits and they may not be misused as such. Any attempt to misinterpret fundamental radiation protection principles for selfish purposes should discouraged vigorously.

  19. The metabolic response of P. putida KT2442 producing high levels of polyhydroxyalkanoate under single- and multiple-nutrient-limited growth: Highlights from a multi-level omics approach

    Directory of Open Access Journals (Sweden)

    Poblete-Castro Ignacio

    2012-03-01

    Full Text Available Abstract Background Pseudomonas putida KT2442 is a natural producer of polyhydroxyalkanoates (PHAs, which can substitute petroleum-based non-renewable plastics and form the basis for the production of tailor-made biopolymers. However, despite the substantial body of work on PHA production by P. putida strains, it is not yet clear how the bacterium re-arranges its whole metabolism when it senses the limitation of nitrogen and the excess of fatty acids as carbon source, to result in a large accumulation of PHAs within the cell. In the present study we investigated the metabolic response of KT2442 using a systems biology approach to highlight the differences between single- and multiple-nutrient-limited growth in chemostat cultures. Results We found that 26, 62, and 81% of the cell dry weight consist of PHA under conditions of carbon, dual, and nitrogen limitation, respectively. Under nitrogen limitation a specific PHA production rate of 0.43 (g·(g·h-1 was obtained. The residual biomass was not constant for dual- and strict nitrogen-limiting growth, showing a different feature in comparison to other P. putida strains. Dual limitation resulted in patterns of gene expression, protein level, and metabolite concentrations that substantially differ from those observed under exclusive carbon or nitrogen limitation. The most pronounced differences were found in the energy metabolism, fatty acid metabolism, as well as stress proteins and enzymes belonging to the transport system. Conclusion This is the first study where the interrelationship between nutrient limitations and PHA synthesis has been investigated under well-controlled conditions using a system level approach. The knowledge generated will be of great assistance for the development of bioprocesses and further metabolic engineering work in this versatile organism to both enhance and diversify the industrial production of PHAs.

  20. Effectiveness of enforcement levels of speed limit and drink driving laws and associated factors – Exploratory empirical analysis using a bivariate ordered probit model

    Directory of Open Access Journals (Sweden)

    Behram Wali

    2017-06-01

    Full Text Available The contemporary traffic safety research comprises little information on quantifying the simultaneous association between drink driving and speeding among fatally injured drivers. Potential correlation between driver's drink driving and speeding behavior poses a substantial methodological concern which needs investigation. This study therefore focused on investigating the simultaneous impact of socioeconomic factors, fatalities, vehicle ownership, health services and highway agency road safety policies on enforcement levels of speed limit and drink driving laws. The effectiveness of enforcement levels of speed limit and drink driving laws has been investigated through development of bivariate ordered probit model using data extricated from WHO's global status report on road safety in 2013. The consistent and intuitive parameter estimates along with statistically significant correlation between response outcomes validates the statistical supremacy of bivariate ordered probit model. The results revealed that fatalities per thousand registered vehicles, hospital beds per hundred thousand population and road safety policies are associated with a likely medium or high effectiveness of enforcement levels of speed limit and drink driving laws, respectively. Also, the model encapsulates the effect of several other agency related variables and socio-economic status on the response outcomes. Marginal effects are reported for analyzing the impact of such factors on intermediate categories of response outcomes. The results of this study are expected to provide necessary insights to elemental enforcement programs. Also, marginal effects of explanatory variables may provide useful directions for formulating effective policy countermeasures for overcoming driver's speeding and drink driving behavior.

  1. An assessment of racial differences in the upper limits of normal ALT levels in children and the effect of obesity on elevated values.

    Science.gov (United States)

    Kliethermes, S; Ma, M; Purtell, C; Balasubramanian, N; Gonzalez, B; Layden, T J; Cotler, S J

    2017-10-01

    Childhood obesity is a risk factor for non-alcoholic fatty liver disease and poses important public health issues for children. Racial differences in alanine aminotransferase (ALT) levels among children have not been described. This study aimed to identify racial differences in upper limit normal (ULN) ALT levels and evaluate the effect of obesity on elevated levels in children without other metabolic risk factors. National Health and Nutrition Examination Surveys and clinical data from the Loyola University Health System were used to determine ULN ALT by race and gender. Quantile regression was used to evaluate the impact of obesity on elevated ALT and to identify potential risk factors for ALT above the ULN. Upper limit normal (ULN) ALT was approximately 28.0 and 21.0-24.0 U/L for boys and girls, respectively. No significant difference in ULN ALT across race was observed. Obesity was significantly associated with elevated ALT; obese children with elevated ALT had values 10 U/L higher than normal-weight children. Racial differences in ALT levels among adults are not evident in children. Obesity, in the absence of metabolic risk factors and other causes of liver disease, is associated with elevated ALT, providing evidence against the concept of healthy obesity in children. © 2016 World Obesity Federation.

  2. Energy Level Statistics of SO(5) Limit of Super-symmetry U(6/4) in Interacting Boson-Fermion Model

    International Nuclear Information System (INIS)

    Bai Hongbo; Zhang Jinfu; Zhou Xianrong

    2005-01-01

    We study the energy level statistics of the SO(5) limit of super-symmetry U(6/4) in odd-A nucleus using the interacting boson-fermion model. The nearest neighbor spacing distribution (NSD) and the spectral rigidity (Δ 3 ) are investigated, and the factors that affect the properties of level statistics are also discussed. The results show that the boson number N is a dominant factor. If N is small, both the interaction strengths of subgroups SO B (5) and SO BF (5) and the spin play important roles in the energy level statistics, however, along with the increase of N, the statistics distribution would tend to be in Poisson form.

  3. Brain-derived neurotrophic factor (BDNF) serum basal levels is not affected by power training in mobility-limited older adults - A randomized controlled trial.

    Science.gov (United States)

    Hvid, L G; Nielsen, M K F; Simonsen, C; Andersen, M; Caserotti, P

    2017-07-01

    Brain-derived neurotrophic factor (BDNF) is a potential important factor involved in neuroplasticity, and may be a mediator for eliciting adaptations in neuromuscular function and physical function in older individuals following physical training. As power training taxes the neural system to a very high extent, it may be particularly effective in terms of eliciting increases in systemic BDNF levels. We examined the effects of 12weeks of power training on mature BDNF (mBDNF) and total BDNF (tBDNF) in mobility-limited older adults from the Healthy Ageing Network of Competence (HANC) study. We included 47 older men and women: n=22 in the training group (TG: progressive high intensity power training, 2 sessions per week; age 82.7±5.4years, 55% women) and n=25 in the control group (CG: no interventions; age 82.2±4.5years, 76% women). Following overnight fasting, basal serum levels of mBDNF and tBDNF were assessed (human ELISA kits) at baseline and post-intervention. At baseline, mBDNF and tBDNF levels were comparable in the two groups, TG and CG. Post-intervention, no significant within-group or between-group changes were observed in mBDNF or tBDNF. Moreover, when divided into responder tertiles based upon changes in mBDNF and tBDNF (i.e. decliners, maintainers, improvers), respectively, comparable findings were observed for TG and CG. Altogether, basal systemic levels of serum mBDNF and tBDNF are not affected in mobility-limited older adults following 12-weeks of power training, and do not appear to be a major mechanistic factor mediating neuroplasticity in mobility-limited older adults. Copyright © 2017 Elsevier Inc. All rights reserved.

  4. Paleoclimatological context and reference level of the 2°C and 1.5°C Paris Agreement long-term temperature limits

    Science.gov (United States)

    Lüning, Sebastian; Vahrenholt, Fritz

    2017-12-01

    The Paris Agreement adopted in December 2015 during the COP21 conference stipulates that the increase in the global average temperature is to be kept well below 2°C above “pre-industrial levels” and that efforts are pursued to limit the temperature increase to 1.5°C above “pre-industrial levels”. In order to further increase public acceptance of these limits it is important to transparently place the target levels and their baselines in a paleoclimatic context of the past 150,000 years (Last Interglacial, LIG) and in particular of the last 10,000 years (Holocene; Present Interglacial, PIG). Intense paleoclimatological research of the past decade has firmed up that pre-industrial temperatures have been highly variable which needs to be reflected in the pre-industrial climate baseline definitions. The currently used reference level 1850-1900 represents the end of the Little Ice Age (LIA).The LIA represents the coldest phase of the last 10,000 years when mean temperatures deviated strongly negatively from the Holocene average and which therefore are hard to justify as a representative pre-industrial baseline. The temperature level reached during the interval 1940-1970 may serve as a better reference level as it appears to roughly correspond to the average pre-industrial temperature of the past two millennia. Placing the climate limits in an enlarged paleoclimatic context will help to demonstrate that the chosen climate targets are valid and represent dangerous extremes of the known natural range of Holocene temperature variability.

  5. Change in Vitamin D Levels Occurs Early after Antiretroviral Therapy Initiation and Depends on Treatment Regimen in Resource-Limited Settings

    Science.gov (United States)

    Havers, Fiona P.; Detrick, Barbara; Cardoso, Sandra W.; Berendes, Sima; Lama, Javier R.; Sugandhavesa, Patcharaphan; Mwelase, Noluthando H.; Campbell, Thomas B.; Gupta, Amita

    2014-01-01

    Study Background Vitamin D has wide-ranging effects on the immune system, and studies suggest that low serum vitamin D levels are associated with worse clinical outcomes in HIV. Recent studies have identified an interaction between antiretrovirals used to treat HIV and reduced serum vitamin D levels, but these studies have been done in North American and European populations. Methods Using a prospective cohort study design nested in a multinational clinical trial, we examined the effect of three combination antiretroviral (cART) regimens on serum vitamin D levels in 270 cART-naïve, HIV-infected adults in nine diverse countries, (Brazil, Haiti, Peru, Thailand, India, Malawi, South Africa, Zimbabwe and the United States). We evaluated the change between baseline serum vitamin D levels and vitamin D levels 24 and 48 weeks after cART initiation. Results Serum vitamin D levels decreased significantly from baseline to 24 weeks among those randomized to efavirenz/lamivudine/zidovudine (mean change: −7.94 [95% Confidence Interval (CI) −10.42, −5.54] ng/ml) and efavirenz/emtricitabine/tenofovir-DF (mean change: −6.66 [95% CI −9.40, −3.92] ng/ml) when compared to those randomized to atazanavir/emtricitabine/didanosine-EC (mean change: −2.29 [95% CI –4.83, 0.25] ng/ml). Vitamin D levels did not change significantly between week 24 and 48. Other factors that significantly affected serum vitamin D change included country (p<0.001), season (p<0.001) and baseline vitamin D level (p<0.001). Conclusion Efavirenz-containing cART regimens adversely affected vitamin D levels in patients from economically, geographically and racially diverse resource-limited settings. This effect was most pronounced early after cART initiation. Research is needed to define the role of Vitamin D supplementation in HIV care. PMID:24752177

  6. Limited copy number-high resolution melting (LCN-HRM) enables the detection and identification by sequencing of low level mutations in cancer biopsies.

    Science.gov (United States)

    Do, Hongdo; Dobrovic, Alexander

    2009-10-08

    Mutation detection in clinical tumour samples is challenging when the proportion of tumour cells, and thus mutant alleles, is low. The limited sensitivity of conventional sequencing necessitates the adoption of more sensitive approaches. High resolution melting (HRM) is more sensitive than sequencing but identification of the mutation is desirable, particularly when it is important to discriminate false positives due to PCR errors or template degradation from true mutations.We thus developed limited copy number - high resolution melting (LCN-HRM) which applies limiting dilution to HRM. Multiple replicate reactions with a limited number of target sequences per reaction allow low level mutations to be detected. The dilutions used (based on Ct values) are chosen such that mutations, if present, can be detected by the direct sequencing of amplicons with aberrant melting patterns. Using cell lines heterozygous for mutations, we found that the mutations were not readily detected when they comprised 10% of total alleles (20% tumour cells) by sequencing, whereas they were readily detectable at 5% total alleles by standard HRM. LCN-HRM allowed these mutations to be identified by direct sequencing of those positive reactions.LCN-HRM was then used to review formalin-fixed paraffin-embedded (FFPE) clinical samples showing discordant findings between sequencing and HRM for KRAS exon 2 and EGFR exons 19 and 21. Both true mutations present at low levels and sequence changes due to artefacts were detected by LCN-HRM. The use of high fidelity polymerases showed that the majority of the artefacts were derived from the damaged template rather than replication errors during amplification. LCN-HRM bridges the sensitivity gap between HRM and sequencing and is effective in distinguishing between artefacts and true mutations.

  7. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

    Science.gov (United States)

    Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

    2013-12-01

    Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔEAB. Counterpoise-corrected interaction energies ΔEAB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A-B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [EMP2/CBS] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔECC-MP, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔEAB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the computational

  8. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

    International Nuclear Information System (INIS)

    Maranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causà, Mauro; Pavone, Michele

    2013-01-01

    Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔE AB . Counterpoise-corrected interaction energies ΔE AB are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A−B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [E MP2/CBS ] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔE CC-MP , a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔE AB with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting deviation from the

  9. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

    Energy Technology Data Exchange (ETDEWEB)

    Maranzana, Andrea, E-mail: andrea.maranzana@unito.it, E-mail: anna.giordana@hotmail.com, E-mail: vincenzo.barone@sns.it, E-mail: mauro.causa@unina.it, E-mail: mipavone@unina.it; Giordana, Anna, E-mail: andrea.maranzana@unito.it, E-mail: anna.giordana@hotmail.com, E-mail: vincenzo.barone@sns.it, E-mail: mauro.causa@unina.it, E-mail: mipavone@unina.it; Indarto, Antonius, E-mail: antonius.indarto@che.itb.ac.id; Tonachini, Glauco, E-mail: glauco.tonachini@unito.it [Dipartimento di Chimica, Università di Torino, Corso Massimo D’Azeglio 48, I-10125 Torino (Italy); Barone, Vincenzo, E-mail: andrea.maranzana@unito.it, E-mail: anna.giordana@hotmail.com, E-mail: vincenzo.barone@sns.it, E-mail: mauro.causa@unina.it, E-mail: mipavone@unina.it [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126, Pisa (Italy); Causà, Mauro, E-mail: andrea.maranzana@unito.it, E-mail: anna.giordana@hotmail.com, E-mail: vincenzo.barone@sns.it, E-mail: mauro.causa@unina.it, E-mail: mipavone@unina.it [Dipartimento di Ingegneria Chimica, dei Materiali e della Produzione Industriale, Università di Napoli “Federico II,” Via Cintia, 80126 Napoli (Italy); Pavone, Michele, E-mail: andrea.maranzana@unito.it, E-mail: anna.giordana@hotmail.com, E-mail: vincenzo.barone@sns.it, E-mail: mauro.causa@unina.it, E-mail: mipavone@unina.it [Dipartimento di Scienze Chimiche, Università di Napoli “Federico II,” Complesso Universitario di Monte Sant’Angelo, Via Cintia, I-80126 Napoli (Italy)

    2013-12-28

    Our purpose is to identify a computational level sufficiently dependable and affordable to assess trends in the interaction of a variety of radical or closed shell unsaturated hydro-carbons A adsorbed on soot platelet models B. These systems, of environmental interest, would unavoidably have rather large sizes, thus prompting to explore in this paper the performances of relatively low-level computational methods and compare them with higher-level reference results. To this end, the interaction of three complexes between non-polar species, vinyl radical, ethyne, or ethene (A) with benzene (B) is studied, since these species, involved themselves in growth processes of polycyclic aromatic hydrocarbons (PAHs) and soot particles, are small enough to allow high-level reference calculations of the interaction energy ΔE{sub AB}. Counterpoise-corrected interaction energies ΔE{sub AB} are used at all stages. (1) Density Functional Theory (DFT) unconstrained optimizations of the A−B complexes are carried out, using the B3LYP-D, ωB97X-D, and M06-2X functionals, with six basis sets: 6-31G(d), 6-311 (2d,p), and 6-311++G(3df,3pd); aug-cc-pVDZ and aug-cc-pVTZ; N07T. (2) Then, unconstrained optimizations by Møller-Plesset second order Perturbation Theory (MP2), with each basis set, allow subsequent single point Coupled Cluster Singles Doubles and perturbative estimate of the Triples energy computations with the same basis sets [CCSD(T)//MP2]. (3) Based on an additivity assumption of (i) the estimated MP2 energy at the complete basis set limit [E{sub MP2/CBS}] and (ii) the higher-order correlation energy effects in passing from MP2 to CCSD(T) at the aug-cc-pVTZ basis set, ΔE{sub CC-MP}, a CCSD(T)/CBS estimate is obtained and taken as a computational energy reference. At DFT, variations in ΔE{sub AB} with basis set are not large for the title molecules, and the three functionals perform rather satisfactorily even with rather small basis sets [6-31G(d) and N07T], exhibiting

  10. 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

  11. 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

  12. Critical levels and loads of atmospheric pollutants for terrestrial and aquatic ecosystems. The emergence of a scientific concept. Application potentials and their limits

    International Nuclear Information System (INIS)

    Landmann, G.

    1993-01-01

    The 'critical loads and levels' are defined as the highest atmospheric deposition rate or concentration of a gaseous pollutant, respectively, that will not cause harmful effects on sensitive elements of an ecosystem. The recent emergence of the concept of critical loads and levels is described, from the first explicit mention in 1986 to the production of the first European maps in 1991. The difficulties linked to the definition of the concept and to its english-derived terminology are discussed. The main approaches used for assessing critical loads and levels are briefly described. Important research is developed under the auspices of the Convention of Geneva (Long Range Transboundary Air Pollution Transport, UN-ECE), arising from intensive studies which have been carried out on the effects of air pollution on terrestrial and aquatic ecosystems for the past ten or fifteen years. Current knowledge is summarized, as well as the remaining gaps (and questions) which hinder the calculation of the critical thresholds. Finally, beyond the fundamental relevance of this scientifically sound and easily understood concept, its limits are pointed out. In brief, the 'critical loads and levels' concept is attractive and motivating to many scientists: it implies to apply an integrated and finalized approach, favors the prospecting of poorly known ecosystems and regions, and represents an interesting interface with decision makers

  13. Refined energetic ordering for sulphate-water (n = 3-6) clusters using high-level electronic structure calculations

    Science.gov (United States)

    Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

    2012-10-01

    This work reports refinements of the energetic ordering of the known low-energy structures of sulphate-water clusters ? (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second-order Møller-Plesset theory. Harmonic zero-point energy (ZPE), included at the B3LYP/6-311 + + G(3df,3pd) level, was found to have a significant effect on the energetic ordering. In fact, we show that the energetic ordering is a result of a delicate balance between the electronic and vibrational energies. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPEs, even alters the global minimum for n = 5. Experiments on deuterated clusters, as well as more sophisticated vibrational calculations, may therefore be quite interesting.

  14. Correlation of cardiac Troponin I levels (10 folds upper limit of normal) and extent of coronary artery disease in Non-ST elevation myocardial infarction

    International Nuclear Information System (INIS)

    Qadir, F.; Khan, M.; Hanif, B.; Lakhani, S.L.; Farooq, S.

    2010-01-01

    Objective: To determine the correlation of cardiac troponin I (cTnI) 10 folds upper limit of normal (ULN) and extent of coronary artery disease (CAD) in Non-ST-elevation myocardial infarction (NSTEMI). Methods: A cross-sectional study was conducted on 230 consecutive NSTEMI patients admitted in Tabba Heart Institute, Karachi between April to December 2008. cTnI was measured using MEIA method. All patients underwent coronary angiography in the index hospitalization. Stenosis > 70% in any of the three major epicardial vessels was considered significant CAD. Extent of CAD was defined as significant single, two or three vessel CAD. Chi-square test was applied to test the association between cTnI levels and CAD extent. Results: Out of 230 patients, in 111 patients with cTnI levels 10 folds ULN, 23(19.3%) had single vessel, 37(31.1 %) had two vessel and 55(46.2%) had three vessel significant CAD. The results suggest that there was an insignificant association between the cTnI levels and single vessel, two vessel and the overall CAD extent (p= 0.35, p= 0.21 and p= 0.13 respectively), however there was a statistically significant association between the cTnI levels and three vessel CAD (p < 0.04). Conclusion: Higher cTnI levels are associated with an increased proportion of severe three vessel CAD involvement. Prompt identification and referral of this patient subset to early revascularization strategies would improve clinical outcomes. (author)

  15. Higher Levels of Caregiver Strain Perceived by Indian Mothers of Children and Young Adults with Cerebral Palsy Who have Limited Self-Mobility.

    Science.gov (United States)

    Prakash, V; Patel, Anjali M; Hariohm, K; Palisano, Robert J

    2017-02-01

    Describe and compare the caregiver strain experienced among Indian mothers of children and young adults with cerebral palsy (CP) living in low resource settings. 62 consecutive children and young adults with spastic CP (mean age 6.0 ± 4.5, range 2-21) and their parents were recruited from an outpatient physiotherapy department for this cross-sectional study. Ability to walk was classified using the Gross Motor Function Classification System and mother's caregiver strain was measured using caregiver strain index (CSI). Mothers of children and young adults who have limited self-mobility perceived higher caregiver strain (mean CSI score 12.0 ± 1.3, p < 0.05) than mothers of children who can walk (mean CSI score 4.5 ± 3.0, p < 0.05). All 46 mothers of children and youth in GMFCS levels IV and V reported high levels of caregiver stress compared with only three of 16 mothers of children and youth who walk (levels I and II). Physiotherapists and occupational therapists serving children and youth with CP are encouraged to partner with families to identify goals for ease of caregiving, activity, and participation at home and in the community.

  16. Using a Bayesian Probabilistic Forecasting Model to Analyze the Uncertainty in Real-Time Dynamic Control of the Flood Limiting Water Level for Reservoir Operation

    DEFF Research Database (Denmark)

    Liu, Dedi; Li, Xiang; Guo, Shenglian

    2015-01-01

    Dynamic control of the flood limiting water level (FLWL) is a valuable and effective way to maximize the benefits from reservoir operation without exceeding the design risk. In order to analyze the impacts of input uncertainty, a Bayesian forecasting system (BFS) is adopted. Applying quantile water...... inflow values and their uncertainties obtained from the BFS, the reservoir operation results from different schemes can be analyzed in terms of benefits, dam safety, and downstream impacts during the flood season. When the reservoir FLWL dynamic control operation is implemented, there are two fundamental......, also deterministic water inflow was tested. The proposed model in the paper emphasizes the importance of analyzing the uncertainties of the water inflow forecasting system for real-time dynamic control of the FLWL for reservoir operation. For the case study, the selected quantile inflow from...

  17. Contrasting levels of heavy metals in the feathers of urban pigeons from close habitats suggest limited movements at a restricted scale

    International Nuclear Information System (INIS)

    Frantz, Adrien; Pottier, Marie-Anne; Karimi, Battle; Corbel, Hélène; Aubry, Emmanuel; Haussy, Claudy; Gasparini, Julien; Castrec-Rouelle, Maryse

    2012-01-01

    Despite restrictions in emissions, heavy metals may remain a major environmental issue due to their numerous sources and their persistence. Here, we assessed current levels of 4 metals (Copper, Cadmium, Lead, Zinc) in the feathers of 91 feral pigeons (Columba livia) from 7 sites in the urbanized region of Paris. Elements were detected in all pigeons, indicating that metals persist in urbanized areas. The ratio between metal concentrations in the feathers vs. in the environment calculated using data from other studies was 2–90 times higher for cadmium than for other metals, underlying its ecological importance. Concentrations in the feathers depended on locality, suggesting that pigeons remain in local habitats at this restricted scale, as expected from previous observations. Overall, our study suggests that urban feral pigeons may represent a good model system for metal biomonitoring. Highlights: ► We measured the concentrations of 4 heavy metals in pigeon feathers through Paris. ► Cadmium, Copper, Lead and Zinc were present in pigeons from all 7 sites. ► Metals thus still persist in the city though their emissions have been reduced. ► Metal concentrations in the feathers depended on the local origin of the pigeons. ► These differences suggest limited pigeon movements at a very restricted scale. - Concentrations of metals in the feathers of Parisian feral pigeons (Columba livia) strongly differ at a restricted spatial scale, suggesting limited movements in urban areas.

  18. Pulsed versus continuous wave low-level light therapy on osteoarticular signs and symptoms in limited scleroderma (CREST syndrome): a case report

    Science.gov (United States)

    Barolet, Daniel

    2014-11-01

    Limited cutaneous systemic sclerosis (lcSSc) was formerly known as CREST syndrome in reference to the associated clinical features: calcinosis, Raynaud's phenomenon, esophageal dysfunction, sclerodactyly, and telangiectasias. The transforming growth factor beta has been identified as a major player in the pathogenic process, where low-level light therapy (LLLT) has been shown to modulate this cytokine superfamily. This case study was conducted to assess the efficacy of 940 nm using millisecond pulsing and continuous wave (CW) modes on osteoarticular signs and symptoms associated with lcSSc. The patient was treated two to three times a week for 13 weeks using a sequential pulsing mode on one elbow and a CW mode on the other. Efficacy assessments included inflammation, symptoms, pain, health scales, patient satisfaction, clinical global impression, and adverse effects monitoring. Considerable functional and morphologic improvements were observed after LLLT, with the best results seen with the pulsing mode. No adverse effects were noted. Pulsed LLLT represents a treatment alternative for osteoarticular signs and symptoms in limited scleroderma (CREST syndrome).

  19. Low reproductive isolation and highly variable levels of gene flow reveal limited progress towards speciation between European river and brook lampreys.

    Science.gov (United States)

    Rougemont, Q; Gaigher, A; Lasne, E; Côte, J; Coke, M; Besnard, A-L; Launey, S; Evanno, G

    2015-12-01

    Ecologically based divergent selection is a factor that could drive reproductive isolation even in the presence of gene flow. Population pairs arrayed along a continuum of divergence provide a good opportunity to address this issue. Here, we used a combination of mating trials, experimental crosses and population genetic analyses to investigate the evolution of reproductive isolation between two closely related species of lampreys with distinct life histories. We used microsatellite markers to genotype over 1000 individuals of the migratory parasitic river lamprey (Lampetra fluviatilis) and freshwater-resident nonparasitic brook lamprey (Lampetra planeri) distributed in 10 sympatric and parapatric population pairs in France. Mating trials, parentage analyses and artificial fertilizations demonstrated a low level of reproductive isolation between species even though size-assortative mating may contribute to isolation. Most parapatric population pairs were strongly differentiated due to the joint effects of geographic distance and barriers to migration. In contrast, we found variable levels of gene flow between sympatric populations ranging from panmixia to moderate differentiation, which indicates a gradient of divergence with some population pairs that may correspond to alternative morphs or ecotypes of a single species and others that remain partially isolated. Ecologically based divergent selection may explain these variable levels of divergence among sympatric population pairs, but incomplete genome swamping following secondary contact could have also played a role. Overall, this study illustrates how highly differentiated phenotypes can be maintained despite high levels of gene flow that limit the progress towards speciation. © 2015 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2015 European Society For Evolutionary Biology.

  20. Quantification of 226Ra at environmental relevant levels in natural waters by ICP-MS: Optimization, validation and limitations of an extraction and preconcentration approach.

    Science.gov (United States)

    Lagacé, François; Foucher, Delphine; Surette, Céline; Clarisse, Olivier

    2017-05-15

    Radium (Ra) at environmental relevant levels in natural waters was determined by ICP-MS after an off-line pre-concentration procedure. The latter consisted of Ra selective elution from potential interfering elements (i.e. other alkaline earth cations: Ba 2+ , Sr 2+ , Ca 2+ , Mg 2+ ) on a series of two different ion exchange resins (AG50W-X8 and Sr-resin). The overall analytical method was optimized according to the instrumental performance, the volume of water sample loaded on resins, and the sample salinity. Longer acquisition time (up to 150 s) was required to ensure stable measurement of Ra by ICP-MS at ultra trace level (1.0pgL -1 ). For a synthetic groundwater spiked with Ra at 10.0pgL -1 , the analytical procedure demonstrated efficient separation of the analyte from its potential interfering elements and a complete recovery, independent of the sample volume tested from 10 up to 100mL. For synthetic seawater spiked at a level of 10.0pgL -1 of Ra, the total load of salts on the two resins should not exceed 0.35g in order to ensure a complete separation and recovery of Ra. The method was validated on natural waters (i.e. groundwater, freshwater and seawater samples) spiked with Ra at different levels (0.0, 0.5, 1.0 and 5.0pgL -1 ). Absolute Ra detection limits were determined at 0.020pgL -1 (0.73mBqL -1 ) and 0.12pgL -1 (4.4mBqL -1 ) respectively for 60.0mL of freshwater sample and for 10.0mL of seawater. Copyright © 2017 Elsevier B.V. All rights reserved.

  1. Evaluation of limit feeding varying levels of distillers dried grains with solubles in non-feed-withdrawal molt programs for laying hens.

    Science.gov (United States)

    Mejia, L; Meyer, E T; Studer, D L; Utterback, P L; Utterback, C W; Parsons, C M; Koelkebeck, K W

    2011-02-01

    An experiment was conducted with 672 Hy-Line W-36 Single Comb White Leghorn hens (69 wk of age) to evaluate the effects of feeding varying levels of corn distillers dried grains with solubles (DDGS) with corn, wheat middlings, and soybean hulls on long-term laying hen postmolt performance. The control molt treatment consisted of a 47% corn:47% soybean hulls (C:SH) diet fed ad libitum for 28 d. Hens fed the other 7 treatments were limit fed 65 g/hen per day for 16 d, and then fed 55 g/hen per day for 12 d. Hens on treatments 2 and 3 were fed 49% C:35% wheat middlings (WM) or SH:10% DDGS diets (C:WM:10DDGS, C:SH:10DDGS). Hens on treatments 4 and 5 were fed 49% C:25% WM or SH:20% DDGS diets (C:WM:20DDGS, C:SH:20DDGS). Those on treatments 6 and 7 were fed 47% C:47% DDGS (C:DDGS) or 47% WM:47% DDGS (WM:DDGS) diets. Those on treatment 8 were fed a 94% DDGS diet. At 28 d, all hens were fed a corn-soybean meal layer diet (16% CP) and production performance was measured for 36 wk. None of the hens fed the molt diets went completely out of production, and only the C:SH and C:SH:10DDGS molt diets decreased hen-day egg production to below 5% by wk 4 of the molt period. Postmolt egg production was lowest (P 0.05) in egg weights were detected among treatments throughout the postmolt period. In addition, no consistent differences were observed among treatments for egg mass throughout the postmolt period. Overall results of this study indicated that limit feeding diets containing DDGS at levels of 65 or 55 g/hen per day during the molt period did not cause hens to totally cease egg production.

  2. The levels of heavy metals in water and all aquatic in Ismailia canal, (Egypt) compared with the international permissible limits and accumulative studies for these metals in biota

    International Nuclear Information System (INIS)

    Saleh, H.M.; Moloukhia, H.; Belacy, N.; Abd El-Rahman, G.A.

    2011-01-01

    The concentration of Pb, Cd, Cu, Zu, Ni, Fe and Mn were determined in water, and in different organs of fishes, bivalves, snails and plants in Ismailia canal, Egypt. Moreover, accumulation of the investigated heavy metals by aquatic biota in Ismailia canal and the concentration factor values for this accumulation were calculated to qualify the degree of pollution and compare these levels with the international permissible limits. Results showed that Pb, Cd, Cu and Zn were exceeded the permissible limits especially in the industrial area of Abu- Zaabal, Kalubia governorate. The relative order of heavy metal levels in the canal water was: Fe>Mn>Pb>Zn>Ni>Cd>Cu.Accumulation of heavy metals by the aquatic biota was determined. The accumulation of heavy metals by common snails, namely physa acuta and biomphalaria alexandrina and the bivalve oyster Caelatura (caelatura) companyoi was found mainly in the edible parts (soft parts), whereas, the accumulation by their shells, which are mainly formed of calcium carbonate was via adsorption and surface complexation, since all the accumulated heavy metals were released by adding 0.1 M HCl for few minutes . Moreover, accumulation of heavy metals by common plants namely water hyacinth plant (Eichhornia crassipes) and freshwater weeds were determined. It was found that the accumulation of heavy metals was higher in roots than in leaves. On the other hand, the accumulation of heavy metals by common fish namely, Oreochromis niloticus (Nile Tilapia) was measured in its organs : muscles, liver, gills and gonads. It was found that there is variation of distribution of heavy metals among fish organs. Since the high accumulation of heavy metals among the investigated biota, they can be used as biological indicator for pollution of heavy metals in aquatic ecosystem . The average values and standard deviation for all measurements were determined. Data obtained were compared with the permissible concentrations of the environmental protection

  3. Brain-derived neurotrophic factor (BDNF) serum basal levels is not affected by power training in mobility-limited older adults - A randomized controlled trial

    DEFF Research Database (Denmark)

    Hvid, Lars G; Nielsen, Martin KF; Simonsen, Casper

    2017-01-01

    high extent, it may be particularly effective in terms of eliciting increases in systemic BDNF levels. We examined the effects of 12 weeks of power training on mature BDNF (mBDNF) and total BDNF (tBDNF) in mobility-limited older adults from the Healthy Ageing Network of Competence (HANC) study. We......Brain-derived neurotrophic factor (BDNF) is a potential important factor involved in neuroplasticity, and may be a mediator for eliciting adaptations in neuromuscular function and physical function in older individuals following physical training. As power training taxes the neural system to a very...... included 47 older men and women: n = 22 in the training group (TG: progressive high intensity power training, 2 sessions per week; age 82.7 ± 5.4 years, 55% women) and n = 25 in the control group (CG: no interventions; age 82.2 ± 4.5 years, 76% women). Following overnight fasting, basal serum levels of m...

  4. Multiple-level stakeholder engagement in malaria clinical trials: addressing the challenges of conducting clinical research in resource-limited settings.

    Science.gov (United States)

    Mtove, George; Kimani, Joshua; Kisinza, William; Makenga, Geofrey; Mangesho, Peter; Duparc, Stephan; Nakalembe, Miriam; Phiri, Kamija S; Orrico, Russell; Rojo, Ricardo; Vandenbroucke, Pol

    2018-03-22

    Multinational clinical trials are logistically complex and require close coordination between various stakeholders. They must comply with global clinical standards and are accountable to multiple regulatory and ethical bodies. In resource-limited settings, it is challenging to understand how to apply global clinical standards to international, national, and local factors in clinical trials, making multiple-level stakeholder engagement an important element in the successful conduct of these clinical trials. During the planning and implementation of a large multinational clinical trial for intermittent preventive treatment of malaria in pregnancy in resource-limited areas of sub-Saharan Africa, we encountered numerous challenges, which required implementation of a range of engagement measures to ensure compliance with global clinical and regulatory standards. These challenges included coordination with ongoing global malaria efforts, heterogeneity in national regulatory structures, sub-optimal healthcare infrastructure, local practices and beliefs, and perspectives that view healthcare providers with undue trust or suspicion. In addition to engagement with international bodies, such as the World Health Organization, the Malaria in Pregnancy Consortium, the Steve Biko Centre for Bioethics, and the London School of Hygiene and Tropical Medicine, in order to address the challenges just described, Pfizer Inc. and Medicines for Malaria Venture (the "Sponsoring Entities" for these studies) and investigators liaised with national- and district-level stakeholders such as health ministers and regional/local community health workers. Community engagement measures undertaken by investigators included local meetings with community leaders to explain the research aims and answer questions and concerns voiced by the community. The investigators also engaged with family members of prospective trial participants in order to be sensitive to local practices and beliefs. Engagement

  5. Centrobin-mediated Regulation of the Centrosomal Protein 4.1-associated Protein (CPAP) Level Limits Centriole Length during Elongation Stage*

    Science.gov (United States)

    Gudi, Radhika; Haycraft, Courtney J.; Bell, P. Darwin; Li, Zihai; Vasu, Chenthamarakshan

    2015-01-01

    Microtubule-based centrioles in the centrosome mediate accurate bipolar cell division, spindle orientation, and primary cilia formation. Cellular checkpoints ensure that the centrioles duplicate only once in every cell cycle and achieve precise dimensions, dysregulation of which results in genetic instability and neuro- and ciliopathies. The normal cellular level of centrosomal protein 4.1-associated protein (CPAP), achieved by its degradation at mitosis, is considered as one of the major mechanisms that limits centriole growth at a predetermined length. Here we show that CPAP levels and centriole elongation are regulated by centrobin. Exogenous expression of centrobin causes abnormal elongation of centrioles due to massive accumulation of CPAP in the cell. Conversely, CPAP was undetectable in centrobin-depleted cells, suggesting that it undergoes degradation in the absence of centrobin. Only the reintroduction of full-length centrobin, but not its mutant form that lacks the CPAP binding site, could restore cellular CPAP levels in centrobin-depleted cells, indicating that persistence of CPAP requires its interaction with centrobin. Interestingly, inhibition of the proteasome in centrobin-depleted cells restored the cellular and centriolar CPAP expression, suggesting its ubiquitination and proteasome-mediated degradation when centrobin is absent. Intriguingly, however, centrobin-overexpressing cells also showed proteasome-independent accumulation of ubiquitinated CPAP and abnormal, ubiquitin-positive, elongated centrioles. Overall, our results show that centrobin interacts with ubiquitinated CPAP and prevents its degradation for normal centriole elongation function. Therefore, it appears that loss of centrobin expression destabilizes CPAP and triggers its degradation to restrict the centriole length during biogenesis. PMID:25616662

  6. Phenylalanine and tyrosine levels are rate-limiting factors in production of health promoting metabolites in Vitis vinifera cv. Gamay Red cell suspension.

    Science.gov (United States)

    Manela, Neta; Oliva, Moran; Ovadia, Rinat; Sikron-Persi, Noga; Ayenew, Biruk; Fait, Aaron; Galili, Gad; Perl, Avichai; Weiss, David; Oren-Shamir, Michal

    2015-01-01

    Environmental stresses such as high light intensity and temperature cause induction of the shikimate pathway, aromatic amino acids (AAA) pathways, and of pathways downstream from AAAs. The induction leads to production of specialized metabolites that protect the cells from oxidative damage. The regulation of the diverse AAA derived pathways is still not well understood. To gain insight on that regulation, we increased AAA production in red grape Vitis vinifera cv. Gamay Red cell suspension, without inducing external stress on the cells, and characterized the metabolic effect of this induction. Increased AAA production was achieved by expressing a feedback-insensitive bacterial form of 3-deoxy- D-arabino-heptulosonate 7-phosphate synthase enzyme (AroG (*)) of the shikimate pathway under a constitutive promoter. The presence of AroG(*) protein led to elevated levels of primary metabolites in the shikimate and AAA pathways including phenylalanine and tyrosine, and to a dramatic increase in phenylpropanoids. The AroG (*) transformed lines accumulated up to 20 and 150 fold higher levels of resveratrol and dihydroquercetin, respectively. Quercetin, formed from dihydroquercetin, and resveratrol, are health promoting metabolites that are induced due to environmental stresses. Testing the expression level of key genes along the stilbenoids, benzenoids, and phenylpropanoid pathways showed that transcription was not affected by AroG (*). This suggests that concentrations of AAAs, and of phenylalanine in particular, are rate-limiting in production of these metabolites. In contrast, increased phenylalanine production did not lead to elevated concentrations of anthocyanins, even though they are also phenylpropanoid metabolites. This suggests a control mechanism of this pathway that is independent of AAA concentration. Interestingly, total anthocyanin concentrations were slightly lower in AroG(*) cells, and the relative frequencies of the different anthocyanins changed as well.

  7. Phenylalanine and tyrosine levels are rate-limiting factors in production of health promoting metabolites in Vitis vinifera cv. Gamay Red cell suspension

    Directory of Open Access Journals (Sweden)

    Neta eManela

    2015-07-01

    Full Text Available Environmental stresses such as high light intensity and temperature cause induction of the shikimate pathway, aromatic amino acids (AAA pathways, and of pathways downstream from AAAs. The induction leads to production of specialized metabolites that protect the cells from oxidative damage. The regulation of the diverse AAA derived pathways is still not well understood. To gain insight on that regulation, we increased AAA production in red grape Vitis vinifera cv. Gamay Red cell suspension, without inducing external stress on the cells, and characterized the metabolic effect of this induction. Increased AAA production was achieved by expressing a feedback-insensitive bacterial form of 3-deoxy- D-arabino-heptulosonate 7-phosphate synthase enzyme (AroG* of the shikimate pathway under a constitutive promoter. The presence of AroG* protein led to elevated levels of primary metabolites in the shikimate and AAA pathways including phenylalanine and tyrosine, and to a dramatic increase in phenylpropanoids. The AroG* transformed lines accumulated up to 20 and 150 fold higher levels of resveratrol and dihydroquercetin, respectively. Quercetin, formed from dihydroquercetin, and resveratrol, are health promoting metabolites that are induced due to environmental stresses. Testing the expression level of key genes along the stilbenoids, benzenoids and phenylpropanoid pathways showed that transcription was not affected by AroG*. This suggests that concentrations of AAAs, and of phenylalanine in particular, are rate-limiting in production of these metabolites. In contrast, increased phenylalanine production did not lead to elevated concentrations of anthocyanins, even though they are also phenylpropanoid metabolites. This suggests a control mechanism of this pathway that is independent of AAA concentration. Interestingly, total anthocyanin concentrations were slightly lower in AroG* cells, and the relative frequencies of the different anthocyanins changed as

  8. Glyphosate has limited short-term effects on commensal bacterial community composition in the gut environment due to sufficient aromatic amino acid levels.

    Science.gov (United States)

    Nielsen, Lene Nørby; Roager, Henrik M; Casas, Mònica Escolà; Frandsen, Henrik L; Gosewinkel, Ulrich; Bester, Kai; Licht, Tine Rask; Hendriksen, Niels Bohse; Bahl, Martin Iain

    2018-02-01

    Recently, concerns have been raised that residues of glyphosate-based herbicides may interfere with the homeostasis of the intestinal bacterial community and thereby affect the health of humans or animals. The biochemical pathway for aromatic amino acid synthesis (Shikimate pathway), which is specifically inhibited by glyphosate, is shared by plants and numerous bacterial species. Several in vitro studies have shown that various groups of intestinal bacteria may be differently affected by glyphosate. Here, we present results from an animal exposure trial combining deep 16S rRNA gene sequencing of the bacterial community with liquid chromatography mass spectrometry (LC-MS) based metabolic profiling of aromatic amino acids and their downstream metabolites. We found that glyphosate as well as the commercial formulation Glyfonova ® 450 PLUS administered at up to fifty times the established European Acceptable Daily Intake (ADI = 0.5 mg/kg body weight) had very limited effects on bacterial community composition in Sprague Dawley rats during a two-week exposure trial. The effect of glyphosate on prototrophic bacterial growth was highly dependent on the availability of aromatic amino acids, suggesting that the observed limited effect on bacterial composition was due to the presence of sufficient amounts of aromatic amino acids in the intestinal environment. A strong correlation was observed between intestinal concentrations of glyphosate and intestinal pH, which may partly be explained by an observed reduction in acetic acid produced by the gut bacteria. We conclude that sufficient intestinal levels of aromatic amino acids provided by the diet alleviates the need for bacterial synthesis of aromatic amino acids and thus prevents an antimicrobial effect of glyphosate in vivo. It is however possible that the situation is different in cases of human malnutrition or in production animals. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

  9. Limitations of variable number of tandem repeat typing identified through whole genome sequencing of Mycobacterium avium subsp. paratuberculosis on a national and herd level.

    Science.gov (United States)

    Ahlstrom, Christina; Barkema, Herman W; Stevenson, Karen; Zadoks, Ruth N; Biek, Roman; Kao, Rowland; Trewby, Hannah; Haupstein, Deb; Kelton, David F; Fecteau, Gilles; Labrecque, Olivia; Keefe, Greg P; McKenna, Shawn L B; De Buck, Jeroen

    2015-03-08

    identify closely and distantly related isolates, limiting the applicability of using this typing scheme to study the molecular epidemiology of MAP at a national and herd-level.

  10. Limited predictive value of achieving beneficial plasma (Z)-endoxifen threshold level by CYP2D6 genotyping in tamoxifen-treated Polish women with breast cancer

    International Nuclear Information System (INIS)

    Hennig, Ewa E.; Piatkowska, Magdalena; Karczmarski, Jakub; Goryca, Krzysztof; Brewczynska, Elzbieta; Jazwiec, Radoslaw; Kluska, Anna; Omiotek, Robert; Paziewska, Agnieszka; Dadlez, Michal; Ostrowski, Jerzy

    2015-01-01

    Tamoxifen, the most frequently used drug for treating estrogen receptor-positive breast cancer, must be converted into active metabolites to exert its therapeutic efficacy, mainly through CYP2D6 enzymes. The objective of this study was to investigate the impact of CYP2D6 polymorphisms on (Z)-endoxifen-directed tamoxifen metabolism and to assess the usefulness of CYP2D6 genotyping for identifying patients who are likely to have insufficient (Z)-endoxifen concentrations to benefit from standard therapy. Blood samples from 279 Polish women with breast cancer receiving tamoxifen 20 mg daily were analyzed for CYP2D6 genotype and drug metabolite concentration. Steady-state plasma levels of tamoxifen and its 14 metabolites were measured by using the ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS) method. In nearly 60 % of patients, including over 30 % of patients with fully functional CYP2D6, (Z)-endoxifen concentration was below the predefined threshold of therapeutic efficacy. The most frequently observed CYP2D6 genotype was EM/PM (34.8 %), among which 83.5 % of patients had a combination of wild-type and *4 alleles. Plasma concentration of five metabolites was significantly correlated with CYP2D6 genotype. For the first time, we identified an association between decreased (E/Z)-4-OH-N-desmethyl-tamoxifen-β-D-glucuronide levels (r 2 = 0.23; p < 10 −16 ) and increased CYP2D6 functional impairment. The strongest correlation was observed for (Z)-endoxifen, whose concentration was significantly lower in groups of patients carrying at least one CYP2D6 null allele, compared with EM/EM patients. The CYP2D6 genotype accounted for plasma level variability of (Z)-endoxifen by 27 % (p < 10 −16 ) and for the variability of metabolic ratio indicating (Z)-endoxifen-directed metabolism of tamoxifen by 51 % (p < 10 −43 ). The majority of breast cancer patients in Poland may not achieve a therapeutic level of (Z)-endoxifen upon receiving a standard

  11. The Strain Index (SI) and Threshold Limit Value (TLV) for Hand Activity Level (HAL): risk of carpal tunnel syndrome (CTS) in a prospective cohort.

    Science.gov (United States)

    Garg, A; Kapellusch, J; Hegmann, K; Wertsch, J; Merryweather, A; Deckow-Schaefer, G; Malloy, E J

    2012-01-01

    A cohort of 536 workers was enrolled from 10 diverse manufacturing facilities and was followed monthly for six years. Job physical exposures were individually measured. Worker demographics, medical history, psychosocial factors, current musculoskeletal disorders (MSDs) and nerve conduction studies (NCS) were obtained. Point and lifetime prevalence of carpal tunnel syndrome (CTS) at baseline (symptoms + abnormal NCS) were 10.3% and 19.8%. During follow-up, there were 35 new CTS cases (left, right or both hands). Factors predicting development of CTS included: job physical exposure (American conference of governmental industrial hygienists Threshold Limit Value (ACGIH TLV) for Hand Activity Level (HAL) and the Strain Index (SI)), age, BMI, other MSDs, inflammatory arthritis, gardening outside of work and feelings of depression. In the adjusted models, the TLV for HAL and the SI were both significant per unit increase in exposure with hazard ratios (HR) increasing up to a maximum of 5.4 (p = 0.05) and 5.3 (p = 0.03), respectively; however, similar to other reports, both suggested lower risk at higher exposures. Data suggest that the TLV for HAL and the SI are useful metrics for estimating exposure to biomechanical stressors. This study was conducted to determine how well the TLV for HAL and the SI predict risk of CTS using a prospective cohort design with survival analysis. Both the TLV for HAL and the SI were found to predict risk of CTS when adjusted for relevant covariates.

  12. A model for mild traumatic brain injury that induces limited transient memory impairment and increased levels of axon related serum biomarkers

    Directory of Open Access Journals (Sweden)

    Elham eRostami

    2012-07-01

    Full Text Available Mild traumatic brain injury (mTBI is one of the most common neuronal insults and can lead to long-term disabilities. mTBI occurs when the head is exposed to a rapid acceleration-deceleration movement triggering axonal injuries. Our limited understanding of the underlying pathological changes makes it difficult to predict the outcome of mTBI. In this study we used a scalable rat model for rotational acceleration TBI, previously characterized for the threshold of axonal pathology. We have analyzed whether a TBI just above the defined threshold would induce any detectable behavioral changes and/or changes in serum biomarkers. The effect of injury on sensory motor functions, memory and anxiety were assessed by beam walking, radial arms maze and elevated plus maze at 3 to 7 days following TBI. The only behavioral deficits found were transient impairments in working and reference memory. Blood serum was analyzed at 1, 3 and 14 days after injury for changes in selected protein biomarkers. Serum levels of neurofilament heavy chain (NF-H and Tau, as well as S100B and myelin basic protein (MBP showed significant increases in the injured animals at all time points. No signs of macroscopic injuries such as intracerebral hematomas or contusions were found. Amyloid precursor protein (APP immunostaining indicated axonal injuries at all time points analyzed. In summary, this model mimics some of the key symptoms of mTBI, such as transient memory impairment, which is paralleled by an increase in serum biomarkers. Our findings suggest that serum biomarkers may be used to detect mTBI. The model provides a suitable foundation for further investigation of the underlying pathology of mTBI.

  13. Radio-frequency electromagnetic field (RF-EMF) exposure levels in different European outdoor urban environments in comparison with regulatory limits

    NARCIS (Netherlands)

    Urbinello, Damiano; Joseph, Wout; Huss, Anke|info:eu-repo/dai/nl/331385880; Verloock, Leen; Beekhuizen, Johan|info:eu-repo/dai/nl/34472641X; Vermeulen, Roel|info:eu-repo/dai/nl/216532620; Martens, Luc; Röösli, Martin

    Background: Concerns of the general public about potential adverse health effects caused by radio-frequency electromagnetic fields (RF-EMFs) led authorities to introduce precautionary exposure limits, which vary considerably between regions. It may be speculated that precautionary limits affect the

  14. Simple serum markers for significant liver inflammation in chronic hepatitis B patients with an alanine aminotransferase level lower than 2 times upper limit of normal

    Directory of Open Access Journals (Sweden)

    LI Qiang

    2016-06-01

    Full Text Available ObjectiveTo investigate the simple serum markers for significant liver inflammation in chronic hepatitis B (CHB patients with an alanine aminotransferase (ALT level of <2 times upper limit of normal (ULN. MethodsThe clinical data of 278 CHB patients with ALT <2×ULN (ULN=40 U/L were analyzed retrospectively. Significant liver inflammation was defined as a liver inflammatory activity grade (G ≥2. The t-test was used for comparison of normally distributed continuous data between groups, and the Kruskal-Wallis rank sum test was used for non-normally distributed continuous data; the chi-square test was used for comparison of categorical data between groups. Multivariate logistic regression analysis was used to identify independent predictors for significant liver inflammation in CHB patients with ALT <2×ULN. The receiver operating characteristic (ROC curve was used to evaluate the diagnostic value of serum markers in significant liver inflammation. ResultsOf the 278 CHB patients enrolled, 175 (62.9% had no significant liver inflammation (G0-1 group and 103 (37.1% had significant liver inflammation (G2-4 group. There were significant differences in ALT, aspartate aminotransferase, alkaline phosphatase, gamma-glutamyl transpeptidase (GGT, albumin, globulin, prothrombin time (PT, platelet, absolute neutrophil count, hyaluronic acid (HA, glycocholic acid, precollagen Ⅲ, and collagen type Ⅳ(ⅣC between the two groups (all P<0.05. The multivariate regression analysis showed that GGT, PT, ⅣC, and HA were independent predictors for significant liver inflammation in CHB patients with ALT<2×ULN (OR=1.015, 1.600, 1.151, and 1.014, P=0.008, 0.021, 0.003, and 0.018. The areas under the ROC curve for GGT, PT, IVC, and HA to diagnose significant liver inflammation were 0.804, 0.722, 0.707, and 0.632, respectively. The cut-off value of 48.5 U/L for GGT to predict significant liver inflammation had a specificity of 90.3% and a negative

  15. Early Liver and Kidney Dysfunction Associated with Occupational Exposure to Sub-Threshold Limit Value Levels of Benzene, Toluene, and Xylenes in Unleaded Petrol

    Directory of Open Access Journals (Sweden)

    Masoud Neghab

    2015-12-01

    Conclusion: The average exposure of petrol station workers to BTX did not exceed the current threshold limit values (TLVs for these chemicals. However, evidence of subtle, subclinical and prepathologic early liver and kidney dysfunction was evident in exposed individuals.

  16. Insecticide-treated bed nets reduce plasma antibody levels and limit the repertoire of antibodies to Plasmodium falciparum variant surface antigens

    DEFF Research Database (Denmark)

    Askjaer, N; Maxwell, C; Chambo, W

    2001-01-01

    The use of insecticide-treated bed nets (ITN) has been documented to reduce malaria morbidity and mortality in areas with endemic malaria, but concerns have been raised that ITN usage could affect the acquisition of malaria immunity. Several lines of evidence have indicated that antibodies against...... variant surface antigens (VSA) are important in the development of naturally acquired immunity to Plasmodium falciparum malaria and may thus be good indicators of immune status. We have compared the levels of VSA antibodies in plasma from children who have used ITN for 4 years to levels in plasma from...

  17. Short communication: Glucose kinetics in dairy heifers limit-fed a low- or high-forage ration at four levels of nitrogen intake

    Science.gov (United States)

    The objective of this research was to evaluate the effect of level of forage and nitrogen (N) intake on glucose kinetics in growing dairy heifers. Eight Holstein heifers (beginning at 362 ± 7 kg body weight (BW) and 12.3 ± 0.4 months of age) were fed eight rations according to a split-plot, 4 x 4 La...

  18. Glyphosate has limited short-term effects on commensal bacterial community composition in the gut environment due to sufficient aromatic amino acid levels

    DEFF Research Database (Denmark)

    Nielsen, Lene Nørby; Roager, Henrik Munch; Casas, Mònica Escolà

    2017-01-01

    in acetic acid produced by the gut bacteria. We conclude that sufficient intestinal levels of aromatic amino acids provided by the diet alleviates the need for bacterial synthesis of aromatic amino acids and thus prevents an antimicrobial effect of glyphosate in vivo. It is however possible...

  19. Early Liver and Kidney Dysfunction Associated with Occupational Exposure to Sub-Threshold Limit Value Levels of Benzene, Toluene, and Xylenes in Unleaded Petrol.

    Science.gov (United States)

    Neghab, Masoud; Hosseinzadeh, Kiamars; Hassanzadeh, Jafar

    2015-12-01

    Unleaded petrol contains significant amounts of monocyclic aromatic hydrocarbons such as benzene, toluene, and xylenes (BTX). Toxic responses following occupational exposure to unleaded petrol have been evaluated only in limited studies. The main purpose of this study was to ascertain whether (or not) exposure to unleaded petrol, under normal working conditions, is associated with any hepatotoxic or nephrotoxic response. This was a cross-sectional study in which 200 employees of Shiraz petrol stations with current exposure to unleaded petrol, as well as 200 unexposed employees, were investigated. Atmospheric concentrations of BTX were measured using standard methods. Additionally, urine and fasting blood samples were taken from individuals for urinalysis and routine biochemical tests of kidney and liver function. The geometric means of airborne concentrations of BTX were found to be 0.8 mg m(-3), 1.4 mg m(-3), and 2.8 mg m(-3), respectively. Additionally, means of direct bilirubin, alanine aminotransferase, aspartate aminotransferase, blood urea and plasma creatinine were significantly higher in exposed individuals than in unexposed employees. Conversely, serum albumin, total protein, and serum concentrations of calcium and sodium were significantly lower in petrol station workers than in their unexposed counterparts. The average exposure of petrol station workers to BTX did not exceed the current threshold limit values (TLVs) for these chemicals. However, evidence of subtle, subclinical and prepathologic early liver and kidney dysfunction was evident in exposed individuals.

  20. Project Opalinus Clay: Radionuclide Concentration Limits in the Near-Field of a Repository for Spent Fuel and Vitrified High-Level Waste

    Energy Technology Data Exchange (ETDEWEB)

    Berner, U

    2002-10-01

    The disposal feasibility study currently performed by Nagra includes a succession of quantitative models, aiming at describing the fate of radionuclides potentially escaping from the repository system. In this chain of models the present report provides the so called 'solubility limits' (maximum expected concentrations) for safety relevant radionuclides from SF/HLW wastes, disposed of in a reducing clay (Opalinus Clay, bentonite) environment. Solubility and speciation calculations in bentonite pore waters were performed using the very recently updated Nagra/PSI Chemical Thermodynamic Data Base (TDB) for the majority of the 37 elements addressed as potentially relevant. Particularly for the most relevant actinides, the straightforward applications with this updated TDB yielded results in contradiction to chemical analogy considerations. This was a consequence of incomplete data and called for problem specific TDB extensions, which were evaluated in a separate study. However, a summary of these problem specific extensions is provided in section 4.1. The results presented in this report solely depend on geochemical model calculations. Thus, it is of utmost importance that the underlying data and assumptions are made clear to the reader. In order to ensure traceability, all thermodynamic data not included in the Nagra/PSI TDB are explicitly specified in the report, in order to provide complete documentation for quality assurance and for comprehensibility. In order to clearly distinguish between results derived from data carefully reviewed in the Nagra/PSI TDB and those calculated from 'other' data, the summary of expected maximum concentrations provided in Table 1 includes two columns. The heading CALCULATED provides maximum concentrations based on data fully documented in the updated TDB, whereas maximum concentrations, which include additional problem specific data and/or data from other sources, are given under the heading RECOMMENDED. The

  1. Project Opalinus Clay: Radionuclide Concentration Limits in the Near-Field of a Repository for Spent Fuel and Vitrified High-Level Waste

    International Nuclear Information System (INIS)

    Berner, U.

    2002-10-01

    The disposal feasibility study currently performed by Nagra includes a succession of quantitative models, aiming at describing the fate of radionuclides potentially escaping from the repository system. In this chain of models the present report provides the so called 'solubility limits' (maximum expected concentrations) for safety relevant radionuclides from SF/HLW wastes, disposed of in a reducing clay (Opalinus Clay, bentonite) environment. Solubility and speciation calculations in bentonite pore waters were performed using the very recently updated Nagra/PSI Chemical Thermodynamic Data Base (TDB) for the majority of the 37 elements addressed as potentially relevant. Particularly for the most relevant actinides, the straightforward applications with this updated TDB yielded results in contradiction to chemical analogy considerations. This was a consequence of incomplete data and called for problem specific TDB extensions, which were evaluated in a separate study. However, a summary of these problem specific extensions is provided in section 4.1. The results presented in this report solely depend on geochemical model calculations. Thus, it is of utmost importance that the underlying data and assumptions are made clear to the reader. In order to ensure traceability, all thermodynamic data not included in the Nagra/PSI TDB are explicitly specified in the report, in order to provide complete documentation for quality assurance and for comprehensibility. In order to clearly distinguish between results derived from data carefully reviewed in the Nagra/PSI TDB and those calculated from 'other' data, the summary of expected maximum concentrations provided in Table 1 includes two columns. The heading CALCULATED provides maximum concentrations based on data fully documented in the updated TDB, whereas maximum concentrations, which include additional problem specific data and/or data from other sources, are given under the heading RECOMMENDED. The present study also pays

  2. Organizing by covenant : the organization of transitional labor markets : paper IREC Conference 2004 'Governance issues in shifting industrial and employment relations' Utrecht, The Netherlands, August 26-28, 2004 : session potential and limits of national level socio-economic governance

    NARCIS (Netherlands)

    Korver, T.; Oeij, P.R.A.

    2004-01-01

    From 26-28 August 2004 in Utrecht the Industrial Relations in Europe Conference (IREC) was held on governance issues in shifting industrial and employment relations. As part of the session 'potential and limits of national level socio-economic governance' this paper about the organization of

  3. Limit of detection in the presence of instrumental and non-instrumental errors: study of the possible sources of error and application to the analysis of 41 elements at trace levels by inductively coupled plasma-mass spectrometry technique

    International Nuclear Information System (INIS)

    Badocco, Denis; Lavagnini, Irma; Mondin, Andrea; Tapparo, Andrea; Pastore, Paolo

    2015-01-01

    In this paper the detection limit was estimated when signals were affected by two error contributions, namely instrumental errors and operational-non-instrumental errors. The detection limit was theoretically obtained following the hypothesis testing schema implemented with the calibration curve methodology. The experimental calibration design was based on J standards measured I times with non-instrumental errors affecting each standard systematically but randomly among the J levels. A two-component variance regression was performed to determine the calibration curve and to define the detection limit in these conditions. The detection limit values obtained from the calibration at trace levels of 41 elements by ICP-MS resulted larger than those obtainable from a one component variance regression. The role of the reagent impurities on the instrumental errors was ascertained and taken into account. Environmental pollution was studied as source of non-instrumental errors. The environmental pollution role was evaluated by Principal Component Analysis technique (PCA) applied to a series of nine calibrations performed in fourteen months. The influence of the seasonality of the environmental pollution on the detection limit was evidenced for many elements usually present in the urban air particulate. The obtained results clearly indicated the need of using the two-component variance regression approach for the calibration of all the elements usually present in the environment at significant concentration levels. - Highlights: • Limit of detection was obtained considering a two variance component regression. • Calibration data may be affected by instrumental and operational conditions errors. • Calibration model was applied to determine 41 elements at trace level by ICP-MS. • Non instrumental errors were evidenced by PCA analysis

  4. Inverse Limits

    CERN Document Server

    Ingram, WT

    2012-01-01

    Inverse limits provide a powerful tool for constructing complicated spaces from simple ones. They also turn the study of a dynamical system consisting of a space and a self-map into a study of a (likely more complicated) space and a self-homeomorphism. In four chapters along with an appendix containing background material the authors develop the theory of inverse limits. The book begins with an introduction through inverse limits on [0,1] before moving to a general treatment of the subject. Special topics in continuum theory complete the book. Although it is not a book on dynamics, the influen

  5. Zebra mussel filter feeding and food-limited production of Daphnia: Recent changes in lower trophic level dynamics of Oneida Lake, New York, U.S.A.

    Science.gov (United States)

    Horgan, M.J.; Mills, E.L.

    1999-01-01

    Exotic zebra mussels can alter lower trophic level dynamics in lakes that they colonize by consuming large quantities of phytoplankton. We simulated the indirect effects of zebra mussel grazing on Daphnia by artificially reducing phytoplankton concentration for in situ Daphnia reproduction experiments. The response of Daphnia reproduction to reduced phytoplankton was evaluated for both the in situ experiments and field observations in Oneida Lake, New York, U.S.A. Oneida Lake has had an abundant population of zebra mussels since 1992. Our experiments revealed that fecundity of individuals from two species of Daphnia was positively related to phytoplankton concentration during the spring clearwater phase, although there was no discernible effect of food concentration on fecundity in summer cyanobacteria-dominated assemblages. The experimental results suggest that Daphnia fecundity responds to chlorophyll a concentrations zebra mussels became abundant in Oneida Lake have been characterized by high water clarity, low chlorophyll concentrations, long clearwater phases, and low Daphnia biomass compared with the previous 17 years. The food web effects of zebra mussel grazing are complex and it will take more years for impacts at higher trophic levels to develop and be identified.

  6. The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

    International Nuclear Information System (INIS)

    Luppi, Eleonora; Head-Gordon, Martin

    2013-01-01

    We study the role of Rydberg bound-states and continuum levels in the field-induced electronic dynamics associated with the High-Harmonic Generation (HHG) spectroscopy of the hydrogen atom. Time-dependent configuration-interaction (TD-CI) is used with very large atomic orbital (AO) expansions (up to L= 4 with sextuple augmentation and off-center functions) to describe the bound Rydberg levels, and some continuum levels. To address the lack of ionization losses in TD-CI with finite AO basis sets, we employed a heuristic lifetime for energy levels above the ionization potential. The heuristic lifetime model is compared against the conventional atomic orbital treatment (infinite lifetimes), and a third approximation which is TD-CI using only the bound levels (continuum lifetimes go to zero). The results suggest that spectra calculated using conventional TD-CI do not converge with increasing AO basis set size, while the zero lifetime and heuristic lifetime models converge to qualitatively similar spectra, with implications for how best to apply bound state electronic structure methods to simulate HHG. The origin of HHG spectral features including the cutoff and extent of interference between peaks is uncovered by separating field-induced coupling between different types of levels (ground state, bound Rydberg levels, and continuum) in the simulated electronic dynamics. Thus the origin of deviations between the predictions of the semi-classical three step model and the full simulation can be associated with particular physical contributions, which helps to explain both the successes and the limitations of the three step model

  7. LANSCE beam current limiter

    International Nuclear Information System (INIS)

    Gallegos, F.R.

    1996-01-01

    The Radiation Security System (RSS) at the Los Alamos Neutron Science Center (LANSCE) provides personnel protection from prompt radiation due to accelerated beam. Active instrumentation, such as the Beam Current Limiter, is a component of the RSS. The current limiter is designed to limit the average current in a beam line below a specific level, thus minimizing the maximum current available for a beam spill accident. The beam current limiter is a self-contained, electrically isolated toroidal beam transformer which continuously monitors beam current. It is designed as fail-safe instrumentation. The design philosophy, hardware design, operation, and limitations of the device are described

  8. Limitations of quantitative bone-mass measurements using assessments of first-order statistics of grey-level histograms in plain radiographs

    Energy Technology Data Exchange (ETDEWEB)

    Kouloulias, V.E.; Matsopoulos, G.; Kouvaris, J.R.; Antypas, C.; Uzunoglu, N.C.; Varela, M.N.; Metafa, A.; Sandilos, P.; Vlahos, L.J. [Areteion Univ. Hospital, Athens (Greece). Radiology Dept.

    2004-04-01

    PURPOSE: To evaluate the quality assurance of image-processing techniques in plain radiographs of skeletal structures. MATERIAL AND METHODS: Twenty-two patients were studied, each with one osteolytic metastasis. Accuracy and precision of tube voltage and timer were confirmed. The mean value of grey-level histograms in plain radiographs (MVGLHs) was assessed. The deviation was monitored after five sets of sequential X-rays retaining the same settings for each radiograph. RESULTS: Deviation was significantly higher in anatomical areas of thorax (21.2%) and abdomen (42.4%), while the consistency of MVGLH for weight-bearing bones was satisfactory with a maximum deviation of 2.9% (P<0.001, Kruskal-Wallis test). CONCLUSION: Assessment of MVGLH in plain radiographs is a reliable method for the extremities and generally for regions without superimposed movable tissues.

  9. Limitations of quantitative bone-mass measurements using assessments of first-order statistics of grey-level histograms in plain radiographs

    International Nuclear Information System (INIS)

    Kouloulias, V.E.; Matsopoulos, G.; Kouvaris, J.R.; Antypas, C.; Uzunoglu, N.C.; Varela, M.N.; Metafa, A.; Sandilos, P.; Vlahos, L.J.

    2004-01-01

    PURPOSE: To evaluate the quality assurance of image-processing techniques in plain radiographs of skeletal structures. MATERIAL AND METHODS: Twenty-two patients were studied, each with one osteolytic metastasis. Accuracy and precision of tube voltage and timer were confirmed. The mean value of grey-level histograms in plain radiographs (MVGLHs) was assessed. The deviation was monitored after five sets of sequential X-rays retaining the same settings for each radiograph. RESULTS: Deviation was significantly higher in anatomical areas of thorax (21.2%) and abdomen (42.4%), while the consistency of MVGLH for weight-bearing bones was satisfactory with a maximum deviation of 2.9% (P<0.001, Kruskal-Wallis test). CONCLUSION: Assessment of MVGLH in plain radiographs is a reliable method for the extremities and generally for regions without superimposed movable tissues

  10. Efficiency of Iron-Based Oxy-Hydroxides in Removing Antimony from Groundwater to Levels below the Drinking Water Regulation Limits

    Directory of Open Access Journals (Sweden)

    Konstantinos Simeonidis

    2017-02-01

    Full Text Available This study evaluates the efficiency of iron-based oxy-hydroxides to remove antimony from groundwater to meet the requirements of drinking water regulations. Results obtained by batch adsorption experiments indicated that the qualified iron oxy-hydroxide (FeOOH, synthesized at pH 4 for maintaining a high positive charge density (2.5 mmol OH−/g achieved a residual concentration of Sb(III below the EU drinking water regulation limit of 5 μg/L by providing an adsorption capacity of 3.1 mg/g. This is more than twice greater compared either to similar commercial FeOOHs (GFH, Bayoxide or to tetravalent manganese feroxyhyte (Fe-MnOOH adsorbents. In contrast, all tested adsorbents failed to achieve a residual concentration below 5 μg/L for Sb(V. The higher efficiency of the qualified FeOOH was confirmed by rapid small-scale column tests, since an adsorption capacity of 3 mg Sb(III/g was determined at a breakthrough concentration of 5 μg/L. However, it completely failed to achieve Sb(V concentrations below 5 μg/L even at the beginning of the column experiments. The results of leaching tests classified the spent qualified FeOOH to inert wastes. Considering the rapid kinetics of this process (i.e., 85% of total removal was performed within 10 min, the developed qualified adsorbent may be promoted as a prospective material for point-of-use Sb(III removal from water in vulnerable communities, since the adsorbent’s cost was estimated to be close to 30 ± 3.4 €/103 m3 for every 10 μg Sb(III/L removed.

  11. Feasibility of establishing a biosafety level 3 tuberculosis culture laboratory of acceptable quality standards in a resource-limited setting: an experience from Uganda.

    Science.gov (United States)

    Ssengooba, Willy; Gelderbloem, Sebastian J; Mboowa, Gerald; Wajja, Anne; Namaganda, Carolyn; Musoke, Philippa; Mayanja-Kizza, Harriet; Joloba, Moses Lutaakome

    2015-01-15

    Despite the recent innovations in tuberculosis (TB) and multi-drug resistant TB (MDR-TB) diagnosis, culture remains vital for difficult-to-diagnose patients, baseline and end-point determination for novel vaccines and drug trials. Herein, we share our experience of establishing a BSL-3 culture facility in Uganda as well as 3-years performance indicators and post-TB vaccine trials (pioneer) and funding experience of sustaining such a facility. Between September 2008 and April 2009, the laboratory was set-up with financial support from external partners. After an initial procedure validation phase in parallel with the National TB Reference Laboratory (NTRL) and legal approvals, the laboratory registered for external quality assessment (EQA) from the NTRL, WHO, National Health Laboratories Services (NHLS), and the College of American Pathologists (CAP). The laboratory also instituted a functional quality management system (QMS). Pioneer funding ended in 2012 and the laboratory remained in self-sustainability mode. The laboratory achieved internationally acceptable standards in both structural and biosafety requirements. Of the 14 patient samples analyzed in the procedural validation phase, agreement for all tests with NTRL was 90% (P 80% in all years from NTRL, CAP, and NHLS, and culture was 100% for CAP panels and above regional average scores for all years with NHLS. Quarterly DST scores from WHO-EQA ranged from 78% to 100% in 2010, 80% to 100% in 2011, and 90 to 100% in 2012. From our experience, it is feasible to set-up a BSL-3 TB culture laboratory with acceptable quality performance standards in resource-limited countries. With the demonstrated quality of work, the laboratory attracted more research groups and post-pioneer funding, which helped to ensure sustainability. The high skilled experts in this research laboratory also continue to provide an excellent resource for the needed national discussion of the laboratory and quality management systems.

  12. Analysis of a Farquhar-von Caemmerer-Berry leaf-level photosynthetic rate model for Populus tremuloides in the context of modeling and measurement limitations

    International Nuclear Information System (INIS)

    Lenz, Kathryn E.; Host, George E.; Roskoski, Kyle; Noormets, Asko; Sober, Anu; Karnosky, David F.

    2010-01-01

    The balance of mechanistic detail with mathematical simplicity contributes to the broad use of the Farquhar, von Caemmerer and Berry (FvCB) photosynthetic rate model. Here the FvCB model was coupled with a stomatal conductance model to form an [A,g s ] model, and parameterized for mature Populus tremuloides leaves under varying CO 2 and temperature levels. Data were selected to be within typical forest light, CO 2 and temperature ranges, reducing artifacts associated with data collected at extreme values. The error between model-predicted photosynthetic rate (A) and A data was measured in three ways and found to be up to three times greater for each of two independent data sets than for a base-line evaluation using parameterization data. The evaluation methods used here apply to comparisons of model validation results among data sets varying in number and distribution of data, as well as to performance comparisons of [A,g s ] models differing in internal-process components. - A photosynthetic rate model is parameterized for Populus tremuloides and evaluated based on its ability to predict dependent as well as independent data.

  13. Level of community mental health literacy in sub-Saharan Africa: current studies are limited in number, scope, spread, and cognizance of cultural nuances.

    Science.gov (United States)

    Atilola, Olayinka

    2015-02-01

    The combination of high prevalence of mental disorders and the scarcity of resources to care for them in sub-Saharan Africa underscores the need for good mental health literacy as a potential mental health resource. To conduct a systematic review of the findings of studies that have examined aspects of mental health literacy among community dwellers in sub-Saharan Africa. A search was conducted using local and international indexes like MEDLINE, EMBASE and PsychInfo. Only 19 studies from eight different countries met inclusion criteria. Key aspects of the functional mental health literacy that has been examined include recognition of mental disorders, knowledge about causation, and treatment preferences. The modes of seeking mental health information are yet to be examined. Some studies utilized a methodology that allowed for respondents to use local labels to describe their understanding of various mental disorders. Otherwise, respondents were largely unable to label orthodox psychiatry syndromes correctly. Supernatural and ultra-human views were rampant, and alternative mental health services were mostly preferred. Quantitative modes of assessment were the most common, and authors-especially those that adopted this mode of assessment-did not take full cognizance of socio-cultural underpinnings of the concept of mental health literacy in their conclusion and recommendations. There is need for more studies to adopt more comprehensive approaches to the assessment of mental health literacy. The outcomes of such studies will provide the right context for making profound statements on the level of knowledge and skills for mental health promotion in sub-Saharan Africa.

  14. Reactor limit control system

    International Nuclear Information System (INIS)

    Rubbel, F.E.

    1982-01-01

    The very extensive use of limitations in the operational field between protection system and closed-loop controls is an important feature of German understanding of operational safety. The design of limitations is based on very large activities in the computational field but mostly on the high level of the plant-wide own commissioning experience of a turnkey contractor. Limitations combine intelligence features of closed-loop controls with the high availability of protection systems. (orig.)

  15. Detector limitations, STAR

    Energy Technology Data Exchange (ETDEWEB)

    Underwood, D. G.

    1998-07-13

    Every detector has limitations in terms of solid angle, particular technologies chosen, cracks due to mechanical structure, etc. If all of the presently planned parts of STAR [Solenoidal Tracker At RHIC] were in place, these factors would not seriously limit our ability to exploit the spin physics possible in RHIC. What is of greater concern at the moment is the construction schedule for components such as the Electromagnetic Calorimeters, and the limited funding for various levels of triggers.

  16. The phantom menace. Determination of the true Method Detection Limit (MDL) for background levels of PCDDs, PCDFs, and cPCBs in human serum by high-resolution mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Turner, W.; Welch, S.; DiPietro, E.; Cash, T.; McClure, C.; Needham, L.; Patterson, D. [CDC/ATSDR, Atlanta, GA (United States)

    2004-09-15

    The recent worldwide decline in background serum levels of polychlorinated dibenzo-p-dioxins, furans, and coplanar biphenyls (PCDDs/PCDFs/cPCBs) is unquestionably an important finding. However, as serum levels continue to diminish, our analytical methods for measuring these toxicants will continue to be ''pushed to their limit''. In a previous article, we investigated some of the variables that influence the quantification of ''ultra-trace'' (fg/g) concentrations of PCDDs/PCDFs and cPCBs in human serum. In this report, we continue to explore parameters that can affect the determination of the ''true'' detection limit of our method (MDL), using both analytical standards and matrix-based samples.

  17. Limitations of MIRD at the cellular level

    International Nuclear Information System (INIS)

    Makrigiorgos, M.G.; Aldestein, S.J.; Kassis, A.I.

    1989-01-01

    The MIRD formulation assumes a homogeneous distribution of radionuclides over the human organ of interest. The dosimetric impact of making this assumption when calculating the dose to individual cells in an organ is examined in the present work. For this purpose, a computer program has been written to calculate radiation dose to individual cells of a human organ for various three-dimensional distributions of radiopharmaceutical in this organ. The effects of two variables have been considered in the calculations: (a) the intracellular -to-extracellular radionuclide concentration [k], and (b) the fraction of the organ volume occupied by the radiolabeled cells [f]. Both photons and electrons emitted by the radionuclide have been accounted for in these dose estimations. For small f and large k values, the MIRD formulation is shown to underestimate severely the dose to individual labeled cells. To demonstrate the relevance of such considerations to current clinical practice, an example is presented from diagnostic nuclear medicine: technetium-99m labeled Microlite, a commonly used agent for spleen, liver and lung imaging that concentrates exclusively and highly in macrophages. Based on the dosimetric model developed, it is shown that the actual dose to labeled cells is 10 to 60 times higher than that predicted by the conventional MIRD formulation

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

    Energy Technology Data Exchange (ETDEWEB)

    Sylvetsky, Nitai, E-mail: gershom@weizmann.ac.il; Martin, Jan M. L., E-mail: gershom@weizmann.ac.il [Department of Organic Chemistry, Weizmann Institute of Science, 76100 Rehovot (Israel); Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States); Karton, Amir, E-mail: amir.karton@uwa.edu.au [School of Chemistry and Biochemistry, The University of Western Australia, Perth, WA 6009 (Australia)

    2016-06-07

    In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, on the one hand, orbital-based CCSD/AV{5,6}Z + d and CCSD/ACV{5,6}Z extrapolation, and on the other hand CCSD-F12b calculations with cc-pVQZ-F12 and cc-pV5Z-F12 basis sets. This latter basis set, now available for H–He, B–Ne, and Al–Ar, is shown to be very close to the basis set limit. Apparent differences (which can reach 0.35 kcal/mol for systems like CCl{sub 4}) between orbital-based and CCSD-F12b basis set limits disappear if basis sets with additional radial flexibility, such as ACV{5,6}Z, are used for the orbital calculation. Counterpoise calculations reveal that, while total atomization energies with V5Z-F12 basis sets are nearly free of BSSE, orbital calculations have significant BSSE even with AV(6 + d)Z basis sets, leading to non-negligible differences between raw and counterpoise-corrected extrapolated limits. This latter problem is greatly reduced by switching to ACV{5,6}Z core-valence basis sets, or simply adding an additional zeta to just the valence orbitals. Previous reports that all-electron approaches like HEAT (high-accuracy extrapolated ab-initio thermochemistry) lead to different CCSD(T) limits than “valence limit + CV correction” approaches like Feller-Peterson-Dixon and Weizmann-4 (W4) theory can be rationalized in terms of the greater radial flexibility of core-valence basis sets. For (T) corrections, conventional CCSD(T)/AV{Q,5}Z + d calculations are found to be superior to scaled or extrapolated CCSD(T)-F12b calculations of similar cost. For a W4-F12 protocol, we recommend obtaining the Hartree-Fock and valence CCSD components from CCSD-F12b

  19. Ab initio calculations on the X (2)B1 and A (2)A1 states of AsH2, and Franck-Condon simulation, including anharmonicity, of the A(0,0,0)-X single vibronic level emission spectrum of AsH2.

    Science.gov (United States)

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

    2010-06-21

    Restricted-spin coupled-cluster single-double plus perturbative triple excitation {RCCSD(T)} calculations were carried out on the X (2)B(1) and A (2)A(1) states of AsH(2) employing the fully relativistic small-core effective core potential (ECP10MDF) for As and basis sets of up to the augmented correlation-consistent polarized valence quintuple-zeta (aug-cc-pV5Z) quality. Minimum-energy geometrical parameters and relative electronic energies were evaluated, including contributions from extrapolation to the complete basis set limit and from outer core correlation of the As 3d(10) electrons employing additional tight 4d3f2g2h functions designed for As. In addition, simplified, explicitly correlated CCSD(T)-F12 calculations were also performed employing different atomic orbital basis sets of up to aug-cc-pVQZ quality, and associated complementary auxiliary and density-fitting basis sets. The best theoretical estimate of the relative electronic energy of the A (2)A(1) state of AsH(2) relative to the X (2)B(1) state including zero-point energy correction (T(0)) is 19,954(32) cm(-1), which agrees very well with available experimental T(0) values of 19,909.4531(18) and 19,909.4910(17) cm(-1) obtained from recent laser induced fluorescence and cavity ringdown absorption spectroscopic studies. In addition, potential energy functions (PEFs) of the X (2)B(1) and A (2)A(1) states of AsH(2) were computed at different RCCSD(T) and CCSD(T)-F12 levels. These PEFs were used in variational calculations of anharmonic vibrational wave functions, which were then utilized to calculate Franck-Condon factors (FCFs) between these two states, using a method which includes allowance for anharmonicity and Duschinsky rotation. The A(0,0,0)-X single vibronic level (SVL) emission spectrum of AsH(2) was simulated using these computed FCFs. Comparison between simulated and available experimental vibrationally resolved spectra of the A(0,0,0)-X SVL emission of AsH(2), which consist essentially of

  20. Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

    Science.gov (United States)

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

    2009-03-10

    RCCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃(1)A' and Ã(1)A'' states of HSiCl employing basis sets of up to the aug-cc-pV5Z quality. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HSiCl. Franck-Condon factors which include allowance for anharmonicity and Duschinsky rotation between these two states of HSiCl and DSiCl were calculated employing RCCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate the Ã(1)A'' ← X̃(1)A' absorption and Ã(1)A'' → X̃(1)A' single vibronic level (SVL) emission spectra of HSiCl and DSiCl. Simulated absorption and experimental LIF spectra, and simulated and observed Ã(1)A''(0,0,0) → X̃(1)A' SVL emission spectra, of HSiCl and DSiCl are in very good agreement. However, agreement between simulated and observed Ã(1)A''(0,1,0) → X̃(1)A' and Ã(1)A''(0,2,1) → X̃(1)A' SVL emission spectra of DSiCl is not as good. Preliminary calculations on low-lying excited states of HSiCl suggest that vibronic interaction between low-lying vibrational levels of the Ã(1)A'' state and highly excited vibrational levels of the ã(3)A'' is possible. Such vibronic interaction may change the character of the low-lying vibrational levels of the Ã(1)A'' state, which would lead to perturbation in the SVL emission spectra from these vibrational levels.

  1. Exposure to non-ionizing electromagnetic radiation and public health : review of safety levels; Exposicion a radiaciones no ionizantes ambientales y salud publica: Una revision de las bases biomedicas de los limites de seguridad

    Energy Technology Data Exchange (ETDEWEB)

    Ubeda, A.; Trillo, M. A.

    2005-07-01

    The potential health effects of the exposure to non-ionizing electromagnetic radiation are a source of increasing interest on the part of the public and the authorities. This article summarizes the theoretical-experimental basis supporting the safety levels proposed by international committees, and reviews the recent scientific literature on non-ionizing radiation's bioeffects that are relevant to the validation or modification of the present exposure limits. Because of its social interest, special consideration is given to power frequency fields (50-60Hz) and to the radio communication signals of mobile telephony. The paper also describes how interpretations of the scientific evidence, other than those of the international committees, have generated some controversy and have provided a basis for more restrictive limits, like those adopted in Europe by Switzerland and Italy. The article also identifies some gaps in the present scientific knowledge on the bioelectromagnetics discipline and proposes that additional research is needed to complete our present knowledge on the biological responses to non-ionizing radiation. (Author) 80 refs.

  2. Distinct Patterns of Cognitive Aging Modified by Education Level and Gender among Adults with Limited or No Formal Education: A Normative Study of the Mini-Mental State Examination.

    Science.gov (United States)

    Xie, Haiqun; Zhang, Chengguo; Wang, Yukai; Huang, Shuyun; Cui, Wei; Yang, Wenbin; Koski, Lisa; Xu, Xiping; Li, Youbao; Zheng, Meili; He, Mingli; Fu, Jia; Shi, Xiuli; Wang, Kai; Tang, Genfu; Wang, Binyan; Huo, Yong

    2016-01-01

    Dementia is increasingly prevalent due to rapid aging of the population, but under-recognized among people with low education levels. This is partly due to a lack of appropriate and precise normative data, which underestimates cognitive aging in the use of screening tools for dementia. We aimed to improve the precision of screening for cognitive impairment, by characterizing the patterns of cognitive aging and derived normative data of the Mini-Mental State Examination (MMSE) for illiterate and low-educated populations. This community-based study included data from 2,280 individuals aged 40 years or older from two rural areas. Multiple linear modeling examined the effect of aging on cognition reflected by the MMSE, stratified by education level and gender. Threshold effect of age on cognition was performed using a smoothing function. The majority of participants (60.4%) were illiterate or had attended only primary school (24.6%). The effect of aging on cognition varied by gender and education. Primary-school educated females and males remained cognitively stable up to 62 and 71 years of age, respectively, with MMSE score declining 0.4 and 0.8 points/year in females and males thereafter. Illiterates females scored 2.3 points lower than illiterate males, and scores for both declined 0.2 points/year. According to these results, normative data stratified by age, education and gender was generated. This study suggests gender and educational differences exist in cognitive aging among adults with limited or no formal education. To improve screening precision for cognitive impairment with the use of MMSE in low-educated population, age, gender, and education level should be considered.

  3. The centroid shift of the 5d levels of Ce3+ with respect to the 4f levels in ionic crystals, a theoretical investigation

    International Nuclear Information System (INIS)

    Andriessen, J.; Dorenbos, P.; Eijk, C.W.E van

    2002-01-01

    The centroid shifts of the 5d level of Ce 3+ in BaF 2 , LaAlO 3 and LaCl 3 have been calculated using the ionic cluster approach. By applying configuration interaction as extension of the basic HF-LCAO approach the dynamical polarization contribution to the centroid shift was calculated. This was found to be only successful if basis sets are used optimized for polarization of the anions

  4. Intramolecular hydrogen bond: Can it be part of the basis set of ...

    Indian Academy of Sciences (India)

    However, we know that IMHB is a weak bond and hence its RFC has to be a measure of bond strength. .... oxalic acid, 1,4-butanediol, and 1,2-ethanediol, where .... −59.0. −56.2. −62.8. −165.8 −59.4 −179.4 −170.9. Relative energies∗∗. HF.

  5. 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

  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. Accurate DFT-D3 Calculations in a Small Basis Set

    Czech Academy of Sciences Publication Activity Database

    Hostaš, Jiří; Řezáč, Jan

    2017-01-01

    Roč. 13, č. 8 (2017), s. 3575-3585 ISSN 1549-9618 R&D Projects: GA ČR(CZ) GJ16-11321Y Institutional support: RVO:61388963 Keywords : density functional theory * molecular orbital methods * quantum chemical methods Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 5.245, year: 2016

  8. 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.

  9. Gaussian basis sets for highly excited and resonance states of helium

    Czech Academy of Sciences Publication Activity Database

    Kaprálová-Žďánská, Petra Ruth; Šmydke, Jan

    2013-01-01

    Roč. 138, č. 2 (2013), 024105 ISSN 0021-9606 R&D Projects: GA AV ČR IAAX00100903; GA MŠk(CZ) ME10046; GA ČR GAP205/11/0571 Institutional support: RVO:68378271 Keywords : approximation theory * Gaussian processes * ground states * helium neutral atoms * optimisation * resonant states * Rydberg states Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 3.122, year: 2013

  10. Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes

    Czech Academy of Sciences Publication Activity Database

    Černý, Jiří; Pitoňák, M.; Riley, Kevin Eugene; Hobza, Pavel

    2011-01-01

    Roč. 7, č. 12 (2011), s. 3924-3934 ISSN 1549-9618 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z50520701; CEZ:AV0Z40550506 Keywords : potential-energy surface * benzene dimer * stacking * convergence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.215, year: 2011

  11. Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods

    Czech Academy of Sciences Publication Activity Database

    Platts, J. A.; Hill, J. G.; Riley, K. E.; Řezáč, Jan; Hobza, Pavel

    2013-01-01

    Roč. 9, č. 1 (2013), s. 330-337 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : plesset perturbation-theory * intermolecular interaction energies * density fitting approximations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013

  12. 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.

  13. 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 ...

  14. Calculation of non-adiabatic coupling vectors in a local-orbital basis set

    Czech Academy of Sciences Publication Activity Database

    Abad, E.; Lewis, J.P.; Zobač, Vladimír; Hapala, Prokop; Jelínek, Pavel; Ortega, J.

    2013-01-01

    Roč. 138, č. 15 (2013), "154106-1"-"154106-8" ISSN 0021-9606 R&D Projects: GA ČR GAP204/10/0952; GA MŠk ME09048 Institutional support: RVO:68378271 Keywords : non adiabatic couplings * molecular dynamics * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.122, year: 2013

  15. 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

  16. Current limiter circuit system

    Science.gov (United States)

    Witcher, Joseph Brandon; Bredemann, Michael V.

    2017-09-05

    An apparatus comprising a steady state sensing circuit, a switching circuit, and a detection circuit. The steady state sensing circuit is connected to a first, a second and a third node. The first node is connected to a first device, the second node is connected to a second device, and the steady state sensing circuit causes a scaled current to flow at the third node. The scaled current is proportional to a voltage difference between the first and second node. The switching circuit limits an amount of current that flows between the first and second device. The detection circuit is connected to the third node and the switching circuit. The detection circuit monitors the scaled current at the third node and controls the switching circuit to limit the amount of the current that flows between the first and second device when the scaled current is greater than a desired level.

  17. Dose limits for ionising radiation

    International Nuclear Information System (INIS)

    Gifford, D.

    1989-01-01

    Dose limits for exposure to ionising radiation are assessed to see if they give sufficient protection both for the occupationally exposed and for the general public. It is concluded that current limits give a level of safety that satisfies the necessary criteria in the light of present knowledge and further reductions would be unlikely to improve standards of safety. (author)

  18. Time Limits : Effects on Recall

    OpenAIRE

    Hirano, Kinue

    2000-01-01

    This study investigates the effects of differing time limits and the level of language proficiency on the written recalls of 66 Japanese EFL undergraduates. Results showed that different time limits affected total recall, but not main ideas recalled. Regardless of proficiency level, the 20-minute group (Group 2) recalled a greater number of idea units than the 8-minute group (Group 1). However, no significant difference was found between Groups 1 and 2 regarding the recall of main ideas, alth...

  19. Interference and memory capacity limitations.

    Science.gov (United States)

    Endress, Ansgar D; Szabó, Szilárd

    2017-10-01

    Working memory (WM) is thought to have a fixed and limited capacity. However, the origins of these capacity limitations are debated, and generally attributed to active, attentional processes. Here, we show that the existence of interference among items in memory mathematically guarantees fixed and limited capacity limits under very general conditions, irrespective of any processing assumptions. Assuming that interference (a) increases with the number of interfering items and (b) brings memory performance to chance levels for large numbers of interfering items, capacity limits are a simple function of the relative influence of memorization and interference. In contrast, we show that time-based memory limitations do not lead to fixed memory capacity limitations that are independent of the timing properties of an experiment. We show that interference can mimic both slot-like and continuous resource-like memory limitations, suggesting that these types of memory performance might not be as different as commonly believed. We speculate that slot-like WM limitations might arise from crowding-like phenomena in memory when participants have to retrieve items. Further, based on earlier research on parallel attention and enumeration, we suggest that crowding-like phenomena might be a common reason for the 3 major cognitive capacity limitations. As suggested by Miller (1956) and Cowan (2001), these capacity limitations might arise because of a common reason, even though they likely rely on distinct processes. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

  20. Partnerships – Limited partnerships and limited liability limited partnerships

    OpenAIRE

    Henning, Johan J.

    2000-01-01

    Consideration of the Limited Liability Partnership Act 2000 which introduced a new corporate entity, carrying the designations “partnership” and “limited” which allow members to limit their liability whilst organising themselves internally as a partnership. Article by Professor Johan Henning (Director of the Centre for Corporate Law and Practice, IALS and Dean of the Faculty of Law, University of the Free State, South Africa). Published in Amicus Curiae - Journal of the Institute of Advanced ...

  1. Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels.

    Science.gov (United States)

    Flaig, Denis; Maurer, Marina; Hanni, Matti; Braunger, Katharina; Kick, Leonhard; Thubauville, Matthias; Ochsenfeld, Christian

    2014-02-11

    An extensive study of error distributions for calculating hydrogen and carbon NMR chemical shifts at Hartree-Fock (HF), density functional theory (DFT), and Møller-Plesset second-order perturbation theory (MP2) levels is presented. Our investigation employs accurate CCSD(T)/cc-pVQZ calculations for providing reference data for 48 hydrogen and 40 carbon nuclei within an extended set of chemical compounds covering a broad range of the NMR scale with high relevance to chemical applications, especially in organic chemistry. Besides the approximations of HF, a variety of DFT functionals, and conventional MP2, we also present results with respect to a spin component-scaled MP2 (GIAO-SCS-MP2) approach. For each method, the accuracy is analyzed in detail for various basis sets, allowing identification of efficient combinations of method and basis set approximations.

  2. HOME Income Limits

    Data.gov (United States)

    Department of Housing and Urban Development — HOME Income Limits are calculated using the same methodology that HUD uses for calculating the income limits for the Section 8 program. These limits are based on HUD...

  3. Chasing the limits of the one electron approximation

    Energy Technology Data Exchange (ETDEWEB)

    Kędziera, Dariusz [Department of Chemistry, Nicolaus Copernicus University, Gagarina 7, 87-100 Toruń (Poland); Mentel, Łukasz M. [Section of Theoretical Chemistry, VU University, Amsterdam (Netherlands)

    2014-10-06

    Rapid progress in the development of computational methods for quantum chemistry is not properly balanced by the development of basis sets. Even in the case of few-electron systems it is hard to find basis set which are able to reproduce the ECG benchmarks with the mhartree accuracy. In this paper we show early work on improvements of the basis sets for small atomic and molecular systems. As a starting point the ground state of lithium atom and the lowest states of lithium dimer will be investigated. The exploratory optimization of the exponents of primitive gaussians will be based on even tempered scheme combined with CISD method.

  4. Toward Modeling Limited Plasticity in Ceramic Materials

    National Research Council Canada - National Science Library

    Grinfeld, Michael; Schoenfeld, Scott E; Wright, Tim W

    2008-01-01

    The characteristic features of many armor-related ceramic materials are the anisotropy on the micro-scale level and the very limited, though non-vanishing, plasticity due to limited number of the planes for plastic slip...

  5. First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium

    DEFF Research Database (Denmark)

    Rusakov, Yury Yu; Krivdin, Leonid B.; Østerstrøm, Freja From

    2013-01-01

    This paper documents a very first example of a high-level correlated calculation of spin-spin coupling constants involving tellurium taking into account relativistic effects, vibrational corrections and solvent effects for the medium sized organotellurium molecules. The 125Te-1H spin-spin coupling...... constants of tellurophene and divinyl telluride were calculated at the SOPPA and DFT levels in a good agreement with experiment. A new full-electron basis set av3z-J for tellurium derived from the "relativistic" Dyall's basis set, dyall.av3z, and specifically optimized for the correlated calculations...... of spin-spin coupling constants involving tellurium, was developed. The SOPPA methods show much better performance as compared to 15 those of DFT, if relativistic effects calculated within the ZORA scheme are taken into account. Vibrational and solvent corrections are next to negligible, while...

  6. Limits on fundamental limits to computation.

    Science.gov (United States)

    Markov, Igor L

    2014-08-14

    An indispensable part of our personal and working lives, computing has also become essential to industries and governments. Steady improvements in computer hardware have been supported by periodic doubling of transistor densities in integrated circuits over the past fifty years. Such Moore scaling now requires ever-increasing efforts, stimulating research in alternative hardware and stirring controversy. To help evaluate emerging technologies and increase our understanding of integrated-circuit scaling, here I review fundamental limits to computation in the areas of manufacturing, energy, physical space, design and verification effort, and algorithms. To outline what is achievable in principle and in practice, I recapitulate how some limits were circumvented, and compare loose and tight limits. Engineering difficulties encountered by emerging technologies may indicate yet unknown limits.

  7. Solubility limits on radionuclide dissolution

    Energy Technology Data Exchange (ETDEWEB)

    Kerrisk, J.F.

    1984-12-31

    This paper examines the effects of solubility in limiting dissolution rates of a number of important radionuclides from spent fuel and high-level waste. Two simple dissolution models were used for calculations that would be characteristics of a Yucca Mountain repository. A saturation-limited dissolution model, in which the water flowing through the repository is assumed to be saturated with each waste element, is very conservative in that it overestimates dissolution rates. A diffusion-limited dissolution model, in which element-dissolution rates are limited by diffusion of waste elements into water flowing past the waste, is more realistic, but it is subject to some uncertainty at this time. Dissolution rates of some elements (Pu, Am, Sn, Th, Zr, Sm) are always limited by solubility. Dissolution rates of other elements (Cs, Tc, Np, Sr, C, I) are never solubility limited; their release would be limited by dissolution of the bulk waste form. Still other elements (U, Cm, Ni, Ra) show solubility-limited dissolution under some conditions. 9 references, 3 tables.

  8. Variance in total levels of phospholipase C zeta (PLC-ζ) in human sperm may limit the applicability of quantitative immunofluorescent analysis as a diagnostic indicator of oocyte activation capability.

    Science.gov (United States)

    Kashir, Junaid; Jones, Celine; Mounce, Ginny; Ramadan, Walaa M; Lemmon, Bernadette; Heindryckx, Bjorn; de Sutter, Petra; Parrington, John; Turner, Karen; Child, Tim; McVeigh, Enda; Coward, Kevin

    2013-01-01

    To examine whether similar levels of phospholipase C zeta (PLC-ζ) protein are present in sperm from men whose ejaculates resulted in normal oocyte activation, and to examine whether a predominant pattern of PLC-ζ localization is linked to normal oocyte activation ability. Laboratory study. University laboratory. Control subjects (men with proven oocyte activation capacity; n = 16) and men whose sperm resulted in recurrent intracytoplasmic sperm injection failure (oocyte activation deficient [OAD]; n = 5). Quantitative immunofluorescent analysis of PLC-ζ protein in human sperm. Total levels of PLC-ζ fluorescence, proportions of sperm exhibiting PLC-ζ immunoreactivity, and proportions of PLC-ζ localization patterns in sperm from control and OAD men. Sperm from control subjects presented a significantly higher proportion of sperm exhibiting PLC-ζ immunofluorescence compared with infertile men diagnosed with OAD (82.6% and 27.4%, respectively). Total levels of PLC-ζ in sperm from individual control and OAD patients exhibited significant variance, with sperm from 10 out of 16 (62.5%) exhibiting levels similar to OAD samples. Predominant PLC-ζ localization patterns varied between control and OAD samples with no predictable or consistent pattern. The results indicate that sperm from control men exhibited significant variance in total levels of PLC-ζ protein, as well as significant variance in the predominant localization pattern. Such variance may hinder the diagnostic application of quantitative PLC-ζ immunofluorescent analysis. Copyright © 2013 American Society for Reproductive Medicine. Published by Elsevier Inc. All rights reserved.

  9. Study on the effect of stressful surrounding on the immuno-function and sex-hormones levels in mouse models of stress (limited space of activity surtounded by water)

    International Nuclear Information System (INIS)

    Ye Huolin; Yang Junping; Qiu Liying

    2008-01-01

    Objective: to study the animal behavior and immuno-function changes under psychostressful conditions through investigating those reactions in mouse models of stress. Methods: Mouse models of stress (n=60) were prepared with the animals isolated and confined to a 4 cm 2 wooden platfrom 20 cm above water surface for 12h (n=20), 24h (n=20) or 48h (n=20). The animals were sacrificed after the experiment: thymas and spleen weight were measured in half of the animals and serum cortisol, aldoste- tone, E 2 , T levels were measured with RIA in the other half. Twenty animals were kept under hormal enviromenat and served as controls. Results: The genelal behavior in the stressful models changes markedly with evidence in favor of anxiety resulting in decreased stamina. The thymas weight and thymic index (at 24h, 48h) as well as splenic weight and splenic index (at 12, 24 and 48h) in the models were significantly lower than those in the controls (P 2 , T, levels were significantly lower (P also <0.01). Conclusion: Psychostress could induce behavior changes with alteration of immuno-function and hormone levels in the experimental animals (mouse models of stress), resulting in deterioration of general health condition. (authors)

  10. The need to promote behaviour change at the cultural level: one factor explaining the limited impact of the MEMA kwa Vijana adolescent sexual health intervention in rural Tanzania. A process evaluation

    Directory of Open Access Journals (Sweden)

    Wight Daniel

    2012-09-01

    Full Text Available Abstract Background Few of the many behavioral sexual health interventions in Africa have been rigorously evaluated. Where biological outcomes have been measured, improvements have rarely been found. One of the most rigorous trials was of the multi-component MEMA kwa Vijana adolescent sexual health programme, which showed improvements in knowledge and reported attitudes and behaviour, but none in biological outcomes. This paper attempts to explain these outcomes by reviewing the process evaluation findings, particularly in terms of contextual factors. Methods A large-scale, primarily qualitative process evaluation based mainly on participant observation identified the principal contextual barriers and facilitators of behavioural change. Results The contextual barriers involved four interrelated socio-structural factors: culture (i.e. shared practices and systems of belief, economic circumstances, social status, and gender. At an individual level they appeared to operate through the constructs of the theories underlying MEMA kwa Vijana - Social Cognitive Theory and the Theory of Reasoned Action – but the intervention was unable to substantially modify these individual-level constructs, apart from knowledge. Conclusion The process evaluation suggests that one important reason for this failure is that the intervention did not operate sufficiently at a structural level, particularly in regard to culture. Recently most structural interventions have focused on gender or/and economics. Complementing these with a cultural approach could address the belief systems that justify and perpetuate gender and economic inequalities, as well as other barriers to behaviour change.

  11. MAESPA: a model to study interactions between water limitation, environmental drivers and vegetation function at tree and stand levels, with an example application to [CO2] × drought interactions

    Directory of Open Access Journals (Sweden)

    B. E. Medlyn

    2012-07-01

    Full Text Available Process-based models (PBMs of vegetation function can be used to interpret and integrate experimental results. Water limitation to plant carbon uptake is a highly uncertain process in the context of environmental change, and many experiments have been carried out that study drought limitations to vegetation function at spatial scales from seedlings to entire canopies. What is lacking in the synthesis of these experiments is a quantitative tool incorporating a detailed mechanistic representation of the water balance that can be used to integrate and analyse experimental results at scales of both the whole-plant and the forest canopy. To fill this gap, we developed an individual tree-based model (MAESPA, largely based on combining the well-known MAESTRA and SPA ecosystem models. The model includes a hydraulically-based model of stomatal conductance, root water uptake routines, drainage, infiltration, runoff and canopy interception, as well as detailed radiation interception and leaf physiology routines from the MAESTRA model. The model can be applied both to single plants of arbitrary size and shape, as well as stands of trees. The utility of this model is demonstrated by studying the interaction between elevated [CO2] (eCa and drought. Based on theory, this interaction is generally expected to be positive, so that plants growing in eCa should be less susceptible to drought. Experimental results, however, are varied. We apply the model to a previously published experiment on droughted cherry, and show that changes in plant parameters due to long-term growth at eCa (acclimation may strongly affect the outcome of Ca × drought experiments. We discuss potential applications of MAESPA and some of the key uncertainties in process representation.

  12. Robust test limits

    NARCIS (Netherlands)

    Albers, Willem/Wim; Kallenberg, W.C.M.; Otten, G.D.

    1997-01-01

    Because of inaccuracies of the measurement process inspection of manufactured parts requires test limits which are more strict than the given specification limits. Test limits derived under the assumption of normality for product characteristics turn out to violate the prescribed bound on the

  13. 7 CFR 1400.204 - Limited partnerships, limited liability partnerships, limited liability companies, corporations...

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 10 2010-01-01 2010-01-01 false Limited partnerships, limited liability partnerships..., limited liability partnerships, limited liability companies, corporations, and other similar legal entities. (a) A limited partnership, limited liability partnership, limited liability company, corporation...

  14. Passive fault current limiting device

    Science.gov (United States)

    Evans, Daniel J.; Cha, Yung S.

    1999-01-01

    A passive current limiting device and isolator is particularly adapted for use at high power levels for limiting excessive currents in a circuit in a fault condition such as an electrical short. The current limiting device comprises a magnetic core wound with two magnetically opposed, parallel connected coils of copper, a high temperature superconductor or other electrically conducting material, and a fault element connected in series with one of the coils. Under normal operating conditions, the magnetic flux density produced by the two coils cancel each other. Under a fault condition, the fault element is triggered to cause an imbalance in the magnetic flux density between the two coils which results in an increase in the impedance in the coils. While the fault element may be a separate current limiter, switch, fuse, bimetal strip or the like, it preferably is a superconductor current limiter conducting one-half of the current load compared to the same limiter wired to carry the total current of the circuit. The major voltage during a fault condition is in the coils wound on the common core in a preferred embodiment.

  15. JET pump limiter

    International Nuclear Information System (INIS)

    Sonnenberg, K.; Deksnis, E.; Shaw, R.; Reiter, D.

    1988-01-01

    JET plans to install two pump limiter modules which can be used for belt-limiter, inner-wall and X-point discharges and, also, for 1-2s as the main limiter. A design is presented which is compatible with two diagnostic systems, and which allows partial removal of the pump limiter to provide access for remote-handling operations. The high heat-flux components are initially cooled during a pulse. Heat is removed between discharges by radiation and pressure contacts to a water-cooled support structure. The pumping edge will be made of annealed pyrolytic graphite. Exhaust efficiency has been estimated, for a 1-d edge model, using a Monte-Carlo calculation of neutral gas transport. When the pump limiter is operated together with other wall components we expect an efficiency of ≅ 5% (2.5 x 10 21 part/s). As a main limiter the efficiency increases to about 10%. (author)

  16. Reply to ''Limitation on numerical bounds on transition probabilities''

    International Nuclear Information System (INIS)

    Storm, D.

    1975-01-01

    It is demonstrated that a good share of the error Shakeshaft attributes to the failure to account for ionization in customary impact-parameter calculations for proton--hydrogen-atom scattering amplitudes really results from the inadequacy of the traveling hydrogenic basis set to account for the dynamic polarization of the hydrogen atom by the moving proton. The lower limit for the first-order bound can be reduced by using hydrogenlike basis functions that allow for this polarization. Bounds on the cross sections obtained by using the bound Δ 1 need not be infinite. The inclusion of time-dependent adjustable parameters in the basis functions provides a method for modifying the projection of the deviation vector or error term in the Schroedinger equation in the continuum. The exploratory work of Storm and Rapp appears to offer hope that reasonably accurate bounds on at least the 1s charge-exchange amplitudes and cross sections can be obtained by employing only square-integrable basis functions that contain time-dependent variable parameters. However, if it is necessary to account for the flux in the ionization channels, it is shown that an account could be made without the bound becoming infinite

  17. Performance limitations at ISABELLE

    International Nuclear Information System (INIS)

    Keil, E.

    1975-01-01

    The transverse stability of coasting beams in the planned ISABELLE storage rings was studied. The beam--beam tune shift limitation at 0.005 can be avoided, and a computer simulation seems to show 0.005 is a pessimistic limit. For beams of reasonable smoothness on the edge, the actual limit should be somewhat higher. Some coupling effects due to the beam--beam interaction are also examined

  18. Limit loads in nozzles

    International Nuclear Information System (INIS)

    Zouain, N.

    1983-01-01

    The static method for the evaluation of the limit loads of a perfectly elasto-plastic structure is presented. Using the static theorem of Limit Analysis and the Finite Element Method, a lower bound for the colapso load can be obtained through a linear programming problem. This formulation if then applied to symmetrically loaded shells of revolution and some numerical results of limit loads in nozzles are also presented. (Author) [pt

  19. Limit analysis via creep

    International Nuclear Information System (INIS)

    Taroco, E.; Feijoo, R.A.

    1981-07-01

    In this paper it is presented a variational method for the limit analysis of an ideal plastic solid. This method has been denominated as Modified Secundary Creep and enables to find the collapse loads through a minimization of a functional and a limit process. Given an ideal plastic material it is shown how to determinate the associated secundary creep constitutive equation. Finally, as an application, it is found the limit load in an pressurized von Mises rigid plastic sphere. (Author) [pt

  20. Over the limit.

    Science.gov (United States)

    Qu, G

    1989-01-01

    With over 1 billion population, China is adding some 15 million to that total each year. And in the 18 years from 1982 to 2000, the net increase of Chinese population is expected to exceed 200 million. Because of the gigantic pressure from population and some mistakes in policies, the levels of ecological destruction and environment pollution are both serious. This includes deforestation, grassland degradation, desert encroachment, water resources shortage, and waste of mineral resources. Natural disasters including floods and droughts caused by those problems happen more and more frequently. If development damages the resource base, it can only result in a false prosperity, the so-called hollow economy. A large number of environmental problems result directly or indirectly from the pressure of population growth. Studies show that the appropriate number of people that can be supported by China's 9.6 million sq. km is about 700 million. However, this limit is now exceeded by over 300 million people, and will be exceeded by 500 million by the end of this century. Therefore, the task is to implement a birth control policy. At present, in urban areas, the goal of family planning has been reached, but in rural areas hard work is needed. Population control in urban areas, especially in big and medium-sized cities, includes dealing with the inflow of migrants from the countryside. There are 13 cities with a population above 2 million, 37 cities above 1-2 million, and 75 cities above 0.5-1 million. A lot of cities are very crowded, exerting great pressure on the environment. The booming of rural enterprises could provide a good solution to control the flow of rural people into big and medium-sized cities. The relationship between population, resources, environment, and development should be managed properly.

  1. Numerical Limit Analysis:

    DEFF Research Database (Denmark)

    Damkilde, Lars

    2007-01-01

    Limit State analysis has a long history and many prominent researchers have contributed. The theoretical foundation is based on the upper- and lower-bound theorems which give a very comprehensive and elegant formulation on complicated physical problems. In the pre-computer age Limit State analysis...... also enabled engineers to solve practical problems within reinforced concrete, steel structures and geotechnics....

  2. Advanced limiters for ISX

    International Nuclear Information System (INIS)

    Mioduszewski, P.K.; Edmonds, P.H.; Sheffield, J.

    1982-01-01

    Continuous removal of heat and particles becomes a vital necessity in future steady-state fusion devices. The pump limiter seems to be an attractive concept to combine these two tasks. On ISX, various schemes of pump limiters are being explored with the final goal to furnish the ISX--C device with a pump limiter to handle heat removal and particle control in steady state. The emphasis of the present paper is on pump limiters based on ballistic particle collection. If this concept turns out to be successful in supplying sufficient pumping efficiency, it may be possible to design pump limiters without a leading edge. Analytical calculations of the particle collection efficiency are given for various limiter configurations. Pumping efficiencies of approximately 4--10%, depending on the specific configuration, seem to be feasible and should be sufficient for steady-state operation. Initial experimental results on pump limiter studies in ISX--B confirm the calculated collection efficiencies. By measuring the ion saturation current to the limiter blade and the pressure buildup simultaneously, we found a correlation between the incident particle flux and the pressure rise that agrees well with a simple model

  3. Limits to Inclusion

    Science.gov (United States)

    Hansen, Janne Hedegaard

    2012-01-01

    In this article, I will argue that a theoretical identification of the limit to inclusion is needed in the conceptual identification of inclusion. On the one hand, inclusion is formulated as a vision that is, in principle, limitless. On the other hand, there seems to be an agreement that inclusion has a limit in the pedagogical practice. However,…

  4. Mitigating greenhouse: Limited time, limited options

    International Nuclear Information System (INIS)

    Moriarty, Patrick; Honnery, Damon

    2008-01-01

    Most human-caused climate change comes from fossil fuel combustion emissions. To avoid the risk of serious climate change, very recent research suggests that emission reductions will need to be both large and rapidly implemented. We argue that technical solutions-improving energy efficiency, use of renewable and nuclear energy, and carbon capture and sequestration-can only be of minor importance, mainly given the limited time available to take effective climate action. Only curbing energy use, perhaps through 'social efficiency' gains, particularly in the high-energy consumption countries, can provide the rapid emissions reductions needed. The social efficiency approach requires a basic rethinking in how we can satisfy our human needs with low environmental impacts. Large cuts in emissions could then occur rapidly, but only if resistance to such changes can be overcome. Particularly in transport, there are also serious potential conflicts between the technical and the social efficiency approaches, requiring a choice to be made

  5. Modeling Complex Time Limits

    Directory of Open Access Journals (Sweden)

    Oleg Svatos

    2013-01-01

    Full Text Available In this paper we analyze complexity of time limits we can find especially in regulated processes of public administration. First we review the most popular process modeling languages. There is defined an example scenario based on the current Czech legislature which is then captured in discussed process modeling languages. Analysis shows that the contemporary process modeling languages support capturing of the time limit only partially. This causes troubles to analysts and unnecessary complexity of the models. Upon unsatisfying results of the contemporary process modeling languages we analyze the complexity of the time limits in greater detail and outline lifecycles of a time limit using the multiple dynamic generalizations pattern. As an alternative to the popular process modeling languages there is presented PSD process modeling language, which supports the defined lifecycles of a time limit natively and therefore allows keeping the models simple and easy to understand.

  6. Moving toroidal limiter

    International Nuclear Information System (INIS)

    Ikuta, Kazunari; Miyahara, Akira.

    1983-06-01

    The concept of the limiter-divertor proposed by Mirnov is extended to a toroidal limiter-divertor (which we call moving toroidal limiter) using the stream of ferromagnetic balls coated with a low Z materials such as plastics, graphite and ceramics. An important advantage of the use of the ferromagnetic materials would be possible soft landing of the balls on a catcher, provided that the temperature of the balls is below Curie point. Moreover, moving toroidal limiter would work as a protector of the first wall not only against the vertical movement of plasma ring but also against the violent inward motion driven by major disruption because the orbit of the ball in the case of moving toroidal limiter distributes over the small major radius side of the toroidal plasma. (author)

  7. Approach to DOE threshold guidance limits

    International Nuclear Information System (INIS)

    Shuman, R.D.; Wickham, L.E.

    1984-01-01

    The need for less restrictive criteria governing disposal of extremely low-level radioactive waste has long been recognized. The Low-Level Waste Management Program has been directed by the Department of Energy (DOE) to aid in the development of a threshold guidance limit for DOE low-level waste facilities. Project objectives are concernd with the definition of a threshold limit dose and pathway analysis of radionuclide transport within selected exposure scenarios at DOE sites. Results of the pathway analysis will be used to determine waste radionuclide concentration guidelines that meet the defined threshold limit dose. Methods of measurement and verification of concentration limits round out the project's goals. Work on defining a threshold limit dose is nearing completion. Pathway analysis of sanitary landfill operations at the Savannah River Plant and the Idaho National Engineering Laboratory is in progress using the DOSTOMAN computer code. Concentration limit calculations and determination of implementation procedures shall follow completion of the pathways work. 4 references

  8. Upper limit of peak area

    International Nuclear Information System (INIS)

    Helene, O.A.M.

    1982-08-01

    The determination of the upper limit of peak area in a multi-channel spectra, with a known significance level is discussed. This problem is specially important when the peak area is masked by the background statistical fluctuations. The problem is exactly solved and, thus, the results are valid in experiments with small number of events. The results are submitted to a Monte Carlo test and applied to the 92 Nb beta decay. (Author) [pt

  9. Application of fault current limiters

    Energy Technology Data Exchange (ETDEWEB)

    Neumann, A.

    2007-11-30

    This report presents the results of a study commissioned by the Department for Business, Enterprise and Industry (BERR; formerly the Department of Trade and Industry) into the application of fault current limiters in the UK. The study reviewed the current state of fault current limiter (FCL) technology and regulatory position in relation to all types of current limiters. It identified significant research and development work with respect to medium voltage FCLs and a move to high voltage. Appropriate FCL technologies being developed include: solid state breakers; superconducting FCLs (including superconducting transformers); magnetic FCLs; and active network controllers. Commercialisation of these products depends on successful field tests and experience, plus material development in the case of high temperature superconducting FCL technologies. The report describes FCL techniques, the current state of FCL technologies, practical applications and future outlook for FCL technologies, distribution fault level analysis and an outline methodology for assessing the materiality of the fault level problem. A roadmap is presented that provides an 'action agenda' to advance the fault level issues associated with low carbon networks.

  10. Tokamak pump limiters

    International Nuclear Information System (INIS)

    Conn, R.W.

    1984-05-01

    Recent experiments with a scoop limiter without active internal pumping have been carried out in the PDX tokamak with up to 6MW of auxiliary neutral beam heating. Experiments have also been done with a rotating head pump limiter in the PLT tokamak in conjunction with RF plasma heating. Extensive experiments have been done in the ISX-B tokamak and first experiments have been completed with the ALT-I limiter in TEXTOR. The pump limiter modules in these latter two machines have internal getter pumping. Experiments in ISX-B are with ohmic and auxiliary neutral beam heating. The results in ISX-B and TEXTOR show that active density control and particle removal is achieved with pump limiters. In ISX-B, the boundary layer (or scape-off layer) plasma partially screens the core plasma from gas injection. In both ISX-B and TEXTOR, the pressure internal to the module scales linearly with plasma density but in ISX-B, with neutral beam injection, a nonlinear increase is observed at the highest densities studied. Plasma plugging is the suspected cause. Results from PDX suggest that a region may exist in which core plasma energy confinement improves using a pump limiter during neutral beam injection. Asymmetric radial profiles and an increased edge electron temperature are observed in discharges with improved confinement. The injection of small amounts of neon into ISX-B has more clearly shown an improved electron core energy confinement during neutral beam injection. While carried out with a regular limiter, this Z-mode of operation is ideal for use with pump limiters and should be a way to achieve energy confinement times similar to values for H-mode tokamak plasmas. The implication of all these results for the design of a reactor pump limiter is described

  11. Tokamak pump limiters

    International Nuclear Information System (INIS)

    Conn, R.W.; California Univ., Los Angeles

    1984-01-01

    Recent experiments with a scoop limiter without active internal pumping have been carried out in the PDX tokamak with up to 6 MW of auxiliary neutral beam heating. Experiments have also been performed with a rotating head pump limiter in the PLT tokamak in conjunction with RF plasma heating. Extensive experiments have been done in the ISX-B tokamak and first experiments have been completed with the ALT-I limiter in TEXTOR. The pump limiter modules in these latter two machines have internal getter pumping. Experiments in ISX-B are with ohmic and auxiliary neutral beam heating. The results in ISX-B and TEXTOR show that active density control and particle removal is achieved with pump limiters. In ISX-B, the boundary layer (or scrape-off layer) plasma partially screens the core plasma from gas injection. In both ISX-B and TEXTOR, the pressure internal to the module scales linearly with plasma density but in ISX-B, with neutral beam injection, a nonlinear increase is observed at the highest densities studied. Plasma plugging is the suspected cause. Results from PDX suggest that a regime may exist in which core plasma energy confinement improves using a pump limiter during neutral beam injection. Asymmetric radial profiles and an increased edge electron temperature are observed in discharges with improved confinement. The injection of small amounts of neon into ISX-B has more clearly shown an improved electron core energy confinement during neutral beam injection. While carried out with a regular limiter, this 'Z-mode' of operation is ideal for use with pump limiters and should be a way to achieve energy confinement times similar to values for H-mode tokamak plasmas. The implication of all these results for the design of a reactor pump limiter is described. (orig.)

  12. Novel limiter pump topologies

    International Nuclear Information System (INIS)

    Schultz, J.H.

    1981-01-01

    The use of limiter pumps as the principle plasma exhaust system of a magnetic confinement fusion device promises significant simplification, when compared to previously investigating divertor based systems. Further simplifications, such as the integration of the exhaust system with a radio frequency heating system and with the main reactor shield and structure are investigated below. The integrity of limiters in a reactor environment is threatened by many mechanisms, the most severe of which may be erosion by sputtering. Two novel topolgies are suggested which allow high erosion without limiter failure

  13. Novel limiter pump topologies

    International Nuclear Information System (INIS)

    Schultz, J.H.

    1981-01-01

    The use of limiter pumps as the principle plasma exhaust system of a magnetic confinement fusion device promises significant simplification, when compared to previously investigating divertor based systems. Further simplifications, such as the integration of the exhaust system with a radio frequency heating system and with the main reactor shield and structure are investigated below. The integrity of limiters in a reactor environment is threatened by many mechanisms, the most severe of which may be erosion by sputtering. Two novel topologies are suggested which allow high erosion without limiter failure

  14. HUD Program Income Limits

    Data.gov (United States)

    Department of Housing and Urban Development — Income limits used to determine the income eligibility of applicants for assistance under three programs authorized by the National Housing Act. These programs are...

  15. Limited Income and Resources

    Data.gov (United States)

    U.S. Department of Health & Human Services — Information for those with limited income and resources (those who may qualify for or already have the Low Income Subsidy to lower their prescription drug coverage...

  16. SIS - Annual Catch Limit

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Annual Catch Limit (ACL) dataset within the Species Information System (SIS) contains information and data related to management reference points and catch data.

  17. Limited Denial of Participation

    Data.gov (United States)

    Department of Housing and Urban Development — A Limited Denial of Participation (LDP) is an action taken by a HUD Field Office or the Deputy Assistant Secretary for Single Family (DASSF) or Multifamily (DASMF)...

  18. Towards Improved Optical Limiters

    National Research Council Canada - National Science Library

    Huffman, Peter

    2002-01-01

    .... The first approach was to synthesize and study soluble thallium phthalocyanines. Thallium, due to its proximity to lead and indium on the periodic table, should exhibit favorable optical limiting properties...

  19. ACA Federal Upper Limits

    Data.gov (United States)

    U.S. Department of Health & Human Services — Affordable Care Act Federal Upper Limits (FUL) based on the weighted average of the most recently reported monthly average manufacturer price (AMP) for...

  20. HOME Rent Limits

    Data.gov (United States)

    Department of Housing and Urban Development — In accordance with 24 CFR Part 92.252, HUD provides maximum HOME rent limits. The maximum HOME rents are the lesser of: The fair market rent for existing housing for...

  1. Limit lines for risk

    International Nuclear Information System (INIS)

    Cox, D.C.; Baybutt, P.

    1982-01-01

    Approaches to the regulation of risk from technological systems, such as nuclear power plants or chemical process plants, in which potential accidents may result in a broad range of adverse consequences must take into account several different aspects of risk. These include overall or average risk, accidents posing high relative risks, the rate at which accident probability decreases with increasing accident consequences, and the impact of high frequency, low consequence accidents. A hypothetical complementary cumulative distribution function (CCDF), with appropriately chosen parametric form, meets all these requirements. The Farmer limit line, by contrast, places limits on the risks due to individual accident sequences, and cannot adequately account for overall risk. This reduces its usefulness as a regulatory tool. In practice, the CCDF is used in the Canadian nuclear licensing process, while the Farmer limit line approach, supplemented by separate qualitative limits on overall risk, is employed in the United Kingdom

  2. Adjusting estimative prediction limits

    OpenAIRE

    Masao Ueki; Kaoru Fueda

    2007-01-01

    This note presents a direct adjustment of the estimative prediction limit to reduce the coverage error from a target value to third-order accuracy. The adjustment is asymptotically equivalent to those of Barndorff-Nielsen & Cox (1994, 1996) and Vidoni (1998). It has a simpler form with a plug-in estimator of the coverage probability of the estimative limit at the target value. Copyright 2007, Oxford University Press.

  3. Smoothness of limit functors

    Indian Academy of Sciences (India)

    Abstract. Let S be a scheme. Assume that we are given an action of the one dimen- sional split torus Gm,S on a smooth affine S-scheme X. We consider the limit (also called attractor) subfunctor Xλ consisting of points whose orbit under the given action. 'admits a limit at 0'. We show that Xλ is representable by a smooth ...

  4. Safety and design limits

    International Nuclear Information System (INIS)

    Shishkov, L. K.; Gorbaev, V. A.; Tsyganov, S. V.

    2007-01-01

    The paper touches upon the issues of NPP safety ensuring at the stage of fuel load design and operation by applying special limitations for a series of parameters, that is, design limits. Two following approaches are compared: the one used by west specialists for the PWR reactor and the Russian approach employed for the WWER reactor. The closeness of approaches is established, differences that are mainly peculiarities of terms are noted (Authors)

  5. Altruism and Reproductive Limitations

    Directory of Open Access Journals (Sweden)

    Carey J. Fitzgerald

    2009-04-01

    Full Text Available We examined how different types of reproductive limitations — functional (schizoid personality disorder and schizophrenia, physical (malnutrition, and sexual (bisexuality and homosexuality — influenced altruistic intentions toward hypothetical target individuals of differing degrees of relatedness (r = 0, .25, and .50. Participants were 312 undergraduate students who completed a questionnaire on altruism toward hypothetical friends, half-siblings, and siblings with these different types of reproductive limitations. Genetic relatedness and reproductive limitations did not influence altruistic decision-making when the cost of altruism was low but did as the cost of altruism increased, with participants being more likely to help a sibling over a half-sibling and a half-sibling over a friend. Participants also indicated they were more likely to help a healthy (control person over people with a reproductive limitation. Of the three types of reproductive limitations, functional limitations had the strongest effect on altruistic decision-making, indicating that people were less likely to help those who exhibit abnormal social behavior.

  6. Effluent release limits, sources and control

    International Nuclear Information System (INIS)

    Swindell, G.E.

    1977-01-01

    Objectives of radiation protection in relation to releases. Environmental transfer models for radionuclides. Relationship between releases, environmental levels and doses to persons. Establishment of release limits: Limits based on critical population group concept critical pathway analysis and identification of critical group. Limits based on optimization of radiation protection individual dose limits, collective doses and dose commitments 1) differential cost benefit analysis 2) authorized and operational limits taking account of future exposures. Monitoring of releases to the environment: Objectives of effluent monitoring. Typical sources and composition of effluents; design and operation of monitoring programmes; recording and reporting of monitoring results; complementary environmental monitoring. (orig.) [de

  7. Waste tank characterization sampling limits

    International Nuclear Information System (INIS)

    Tusler, L.A.

    1994-01-01

    This document is a result of the Plant Implementation Team Investigation into delayed reporting of the exotherm in Tank 241-T-111 waste samples. The corrective actions identified are to have immediate notification of appropriate Tank Farm Operations Shift Management if analyses with potential safety impact exceed established levels. A procedure, WHC-IP-0842 Section 12.18, ''TWRS Approved Sampling and Data Analysis by Designated Laboratories'' (WHC 1994), has been established to require all tank waste sampling (including core, auger and supernate) and tank vapor samples be performed using this document. This document establishes levels for specified analysis that require notification of the appropriate shift manager. The following categories provide numerical values for analysis that may indicate that a tank is either outside the operating specification or should be evaluated for inclusion on a Watch List. The information given is intended to translate an operating limit such as heat load, expressed in Btu/hour, to an analysis related limit, in this case cesium-137 and strontium-90 concentrations. By using the values provided as safety flags, the analytical laboratory personnel can notify a shift manager that a tank is in potential violation of an operating limit or that a tank should be considered for inclusion on a Watch List. The shift manager can then take appropriate interim measures until a final determination is made by engineering personnel

  8. Force Limit System

    Science.gov (United States)

    Pawlik, Ralph; Krause, David; Bremenour, Frank

    2011-01-01

    The Force Limit System (FLS) was developed to protect test specimens from inadvertent overload. The load limit value is fully adjustable by the operator and works independently of the test system control as a mechanical (non-electrical) device. When a test specimen is loaded via an electromechanical or hydraulic test system, a chance of an overload condition exists. An overload applied to a specimen could result in irreparable damage to the specimen and/or fixturing. The FLS restricts the maximum load that an actuator can apply to a test specimen. When testing limited-run test articles or using very expensive fixtures, the use of such a device is highly recommended. Test setups typically use electronic peak protection, which can be the source of overload due to malfunctioning components or the inability to react quickly enough to load spikes. The FLS works independently of the electronic overload protection.

  9. Theory of limit cycles

    CERN Document Server

    Ye, Yan-Qian; Lo, Chi Y

    1986-01-01

    Over the past two decades the theory of limit cycles, especially for quadratic differential systems, has progressed dramatically in China as well as in other countries. This monograph, updating the 1964 first edition, includes these recent developments, as revised by eight of the author's colleagues in their own areas of expertise. The first part of the book deals with limit cycles of general plane stationary systems, including their existence, nonexistence, stability, and uniqueness. The second section discusses the global topological structure of limit cycles and phase-portraits of quadratic systems. Finally, the last section collects important results that could not be included under the subject matter of the previous two sections or that have appeared in the literature very recently. The book as a whole serves as a reference for college seniors, graduate students, and researchers in mathematics and physics.

  10. 41 CFR 109-50.204 - Limitations.

    Science.gov (United States)

    2010-07-01

    ... DISPOSAL AUTHORITIES 50.2-Math and Science Equipment Gift Program § 109-50.204 Limitations. (a) Excess and... (or unlimited) level of authority. (d) Gifts shall be serviceable and in working order. Disposal...

  11. Hadron collider luminosity limitations

    CERN Document Server

    Evans, Lyndon R

    1992-01-01

    The three colliders operated to date have taught us a great deal about the behaviour of both bunched and debunched beams in storage rings. The main luminosity limitations are now well enough understood that most of them can be stronglu attenuated or eliminated by approriate design precautions. Experience with the beam-beam interaction in both the SPS and the Tevatron allow us to predict the performance of the new generation of colliders with some degree of confidence. One of the main challenges that the accelerator physicist faces is the problem of the dynamic aperture limitations due to the lower field quality expected, imposed by economic and other constraints.

  12. SLC kicker magnet limitations

    International Nuclear Information System (INIS)

    Cassel, R.; Donaldson, A.; Mattison, T.; Bowden, G.; Weaver, J.; Bulos, F.; Fiander, D.

    1991-01-01

    The SLC Damping Ring kicker magnets requires a fast magnetic field rise time of 58 nsec, a peak field of 800 gauss, a pulse amplitude stability of 0.01%, and a reasonable operational lifetime. The original kicker magnets designed by SLAC and at Fermi were not able to fulfill the SLC kicker requirements. Extensive studies were conducted to determine the limitation in the magnets, response of the ferrite in kicker magnet, and the modifications needed to improve the kicker magnet performance. The paper details the SLAC and Fermi kicker magnets limitation of performance

  13. Summary of Dissolved Concentration Limits

    International Nuclear Information System (INIS)

    Yueting Chen

    2001-01-01

    According to the Technical Work Plan titled Technical Work Plan for Waste Form Degradation Process Model Report for SR (CRWMS M and O 2000a), the purpose of this study is to perform abstractions on solubility limits of radioactive elements based on the process-level information and thermodynamic databases provided by Natural Environment Program Operations (NEPO) and Waste Package Operations (WPO). The scope of this analysis is to produce solubility limits as functions, distributions, or constants for all transported radioactive elements identified by the Performance Assessment Operations (PAO) radioisotope screening. Results from an expert elicitation for solubility limits of most radioactive elements were used in the previous Total System Performance Assessments (TSPAs). However, the elicitation conducted in 1993 does not meet the criteria set forth by the U.S. Nuclear Regulatory Commission (NRC) due to lack of documentation and traceability (Kotra et al. 1996, Section 3). Therefore, at the Waste Form Abstraction Workshop held on February 2-4, 1999, at Albuquerque, New Mexico, the Yucca Mountain Site Characterization Project (YMP) decided to develop geochemical models to study solubility for the proposed Monitored Geologic Repository. WPO/NEPO is to develop process-level solubility models, including review and compilation of relevant thermodynamic data. PAO's responsibility is to perform abstractions based on the process models and chemical conditions and to produce solubility distributions or response surfaces applicable to the proposed repository. The results of this analysis and conceptual model will feed the performance assessment for Total System Performance Assessment--Site Recommendation (TSPA-SR) and Total System Performance Assessment--License Application (TSPA-LA), and to the Waste Form Degradation Process Model Report section on concentration limits

  14. Summary of Dissolved Concentration Limits

    Energy Technology Data Exchange (ETDEWEB)

    Yueting Chen

    2001-06-11

    According to the Technical Work Plan titled Technical Work Plan for Waste Form Degradation Process Model Report for SR (CRWMS M&O 2000a), the purpose of this study is to perform abstractions on solubility limits of radioactive elements based on the process-level information and thermodynamic databases provided by Natural Environment Program Operations (NEPO) and Waste Package Operations (WPO). The scope of this analysis is to produce solubility limits as functions, distributions, or constants for all transported radioactive elements identified by the Performance Assessment Operations (PAO) radioisotope screening. Results from an expert elicitation for solubility limits of most radioactive elements were used in the previous Total System Performance Assessments (TSPAs). However, the elicitation conducted in 1993 does not meet the criteria set forth by the U.S. Nuclear Regulatory Commission (NRC) due to lack of documentation and traceability (Kotra et al. 1996, Section 3). Therefore, at the Waste Form Abstraction Workshop held on February 2-4, 1999, at Albuquerque, New Mexico, the Yucca Mountain Site Characterization Project (YMP) decided to develop geochemical models to study solubility for the proposed Monitored Geologic Repository. WPO/NEPO is to develop process-level solubility models, including review and compilation of relevant thermodynamic data. PAO's responsibility is to perform abstractions based on the process models and chemical conditions and to produce solubility distributions or response surfaces applicable to the proposed repository. The results of this analysis and conceptual model will feed the performance assessment for Total System Performance Assessment--Site Recommendation (TSPA-SR) and Total System Performance Assessment--License Application (TSPA-LA), and to the Waste Form Degradation Process Model Report section on concentration limits.

  15. Working within limits

    NARCIS (Netherlands)

    Gerda Jehoel-Gijsbers

    2010-01-01

    Original title: Beperkt aan het werk. For many years, the Netherlands was known as a country with high levels of sickness absenteeism and a large number of incapacity benefit claimants. At European level, this was sometimes referred to as 'the Dutch disease'. Many policy measures later,

  16. Activation analysis. Detection limits

    International Nuclear Information System (INIS)

    Revel, G.

    1999-01-01

    Numerical data and limits of detection related to the four irradiation modes, often used in activation analysis (reactor neutrons, 14 MeV neutrons, photon gamma and charged particles) are presented here. The technical presentation of the activation analysis is detailed in the paper P 2565 of Techniques de l'Ingenieur. (A.L.B.)

  17. Thermal background noise limitations

    Science.gov (United States)

    Gulkis, S.

    1982-01-01

    Modern detection systems are increasingly limited in sensitivity by the background thermal photons which enter the receiving system. Expressions for the fluctuations of detected thermal radiation are derived. Incoherent and heterodyne detection processes are considered. References to the subject of photon detection statistics are given.

  18. The Copyright Agency Limited.

    Science.gov (United States)

    Morgan, Caroline

    1993-01-01

    The evolution and functions of Australia's Copyright Agency Limited are described. The agency is a copyright collecting organization which collectively administers the rights of authors and publishers whose works are copied in education, and enters into blanket agreements with educational authorities outside the existing statutory license. Some…

  19. Occupational dose equivalent limits

    International Nuclear Information System (INIS)

    Goldfinch, E.P.

    1980-01-01

    This paper considers methods of limiting individual radiation risks by recognizing the variation of risk with age at exposure, taking into account both somatic and genetic risks and proposes a simple formula for controlling individual cumulative exposure and hence risk. (Author)

  20. The Limits of Accountability.

    Science.gov (United States)

    Bailey, Stephen K.

    This discussion, presented at the Regent's Trustees' Conference, February 1973, reviews the limits of accountability in higher education. Managerial efficiency is suggested to assist in eliminating educational and financial waste. This, however, is the secondary concept emphasized. The primary emphasis indicates the legitimacy of the claims that a…

  1. Limitations on blanket performance

    International Nuclear Information System (INIS)

    Malang, S.

    1999-01-01

    The limitations on the performance of breeding blankets in a fusion power plant are evaluated. The breeding blankets will be key components of a plant and their limitations with regard to power density, thermal efficiency and lifetime could determine to a large degree the attractiveness of a power plant. The performance of two rather well known blanket concepts under development in the frame of the European Blanket Programme is assessed and their limitations are compared with more advanced (and more speculative) concepts. An important issue is the question of which material (structure, breeder, multiplier, coatings) will limit the performance and what improvement would be possible with a 'better' structural material. This evaluation is based on the premise that the performance of the power plant will be limited by the blankets (including first wall) and not by other components, e.g. divertors, or the plasma itself. However, the justness of this premise remains to be seen. It is shown that the different blanket concepts cover a large range of allowable power densities and achievable thermal efficiencies, and it is concluded that there is a high incentive to go for better performance in spite of possibly higher blanket cost. However, such high performance blankets are usually based on materials and technologies not yet developed and there is a rather high risk that the development could fail. Therefore, it is explained that a part of the development effort should be devoted to concepts where the materials and technologies are more or less in hand in order to ensure that blankets for a DEMO reactor can be developed and tested in a given time frame. (orig.)

  2. The philosophy of dose limitation

    International Nuclear Information System (INIS)

    Recht, P.

    1981-01-01

    The evolution of concepts and terms appearing in the European Rules of 15 July 1980 is briefly described. After a period where ''tolerance doses'' represent definite limits which should be respected, appears the concept of a ''as low as possible'' and ''as low as practicable'' level. The hypothesis that any exposure represents a risk which should be avoided is taken into account in the later evolution. As a consequence one has to examine the advantages and disadvantages in other words to make a cost-benefit analysis. This evolution leads to the concepts of justification and optimization used at the present time. (author)

  3. Dose limits cause unacceptable risk

    International Nuclear Information System (INIS)

    Collier, Sylvia.

    1985-01-01

    This paper on radiation dose limits for workers and the public discusses the following: Medical Research Council report; safety standards; risk assessment; deaths from cancers; biological radiation effects; UK legislation; low-level radiation; public concern; UKAEA staff survey; Ionising Radiations Regulations; United Nations Scientific Committee on Effects of Atomic Radiation; US studies on work force in nuclear establishments; problems of extrapolation; Japanese data from Hiroshima and Nagasaki; International Commission on Radiological Protection recommendations; studies on uranium miners; UK Health and Safety Executive; UK National Radiological Protection Board. (U.K.)

  4. Experiment and theory at the convergence limit: accurate equilibrium structure of picolinic acid by gas-phase electron diffraction and coupled-cluster computations.

    Science.gov (United States)

    Vogt, Natalja; Marochkin, Ilya I; Rykov, Anatolii N

    2018-04-18

    The accurate molecular structure of picolinic acid has been determined from experimental data and computed at the coupled cluster level of theory. Only one conformer with the O[double bond, length as m-dash]C-C-N and H-O-C[double bond, length as m-dash]O fragments in antiperiplanar (ap) positions, ap-ap, has been detected under conditions of the gas-phase electron diffraction (GED) experiment (Tnozzle = 375(3) K). The semiexperimental equilibrium structure, rsee, of this conformer has been derived from the GED data taking into account the anharmonic vibrational effects estimated from the ab initio force field. The equilibrium structures of the two lowest-energy conformers, ap-ap and ap-sp (with the synperiplanar H-O-C[double bond, length as m-dash]O fragment), have been fully optimized at the CCSD(T)_ae level of theory in conjunction with the triple-ζ basis set (cc-pwCVTZ). The quality of the optimized structures has been improved due to extrapolation to the quadruple-ζ basis set. The high accuracy of both GED determination and CCSD(T) computations has been disclosed by a correct comparison of structures having the same physical meaning. The ap-ap conformer has been found to be stabilized by the relatively strong NH-O hydrogen bond of 1.973(27) Å (GED) and predicted to be lower in energy by 16 kJ mol-1 with respect to the ap-sp conformer without a hydrogen bond. The influence of this bond on the structure of picolinic acid has been analyzed within the Natural Bond Orbital model. The possibility of the decarboxylation of picolinic acid has been considered in the GED analysis, but no significant amounts of pyridine and carbon dioxide could be detected. To reveal the structural changes reflecting the mesomeric and inductive effects due to the carboxylic substituent, the accurate structure of pyridine has been also computed at the CCSD(T)_ae level with basis sets from triple- to 5-ζ quality. The comprehensive structure computations for pyridine as well as for

  5. Limits to power system growth

    International Nuclear Information System (INIS)

    Slater, S.M.; Klein, A.C.; Webb, B.J.; Pauley, K.A.

    1993-01-01

    In the design of space nuclear power systems a variety of conversion techniques may be used, each with its own advantages and disadvantages. A study was performed which analyzed over 120 proposed system designs. The designs were compared to identify the optimum conversion system as a function of power level and find limits to specific mass (kg/kWe) for each power cycle. Furthermore, the component masses were studied to determine which component of the overall design contributes the most to total system mass over a variety of power levels. The results can provide a focus for future research efforts by selecting the best conversion technology for the desired power range, and optimizing the system component which contributes most to the total mass

  6. Age Limit of Pediatrics.

    Science.gov (United States)

    Hardin, Amy Peykoff; Hackell, Jesse M

    2017-09-01

    Pediatrics is a multifaceted specialty that encompasses children's physical, psychosocial, developmental, and mental health. Pediatric care may begin periconceptionally and continues through gestation, infancy, childhood, adolescence, and young adulthood. Although adolescence and young adulthood are recognizable phases of life, an upper age limit is not easily demarcated and varies depending on the individual patient. The establishment of arbitrary age limits on pediatric care by health care providers should be discouraged. The decision to continue care with a pediatrician or pediatric medical or surgical subspecialist should be made solely by the patient (and family, when appropriate) and the physician and must take into account the physical and psychosocial needs of the patient and the abilities of the pediatric provider to meet these needs. Copyright © 2017 by the American Academy of Pediatrics.

  7. FTU pump limiter

    International Nuclear Information System (INIS)

    Alessandrini, C.; Ciotti, M.; Mattei, A. De; Maddaluno, G.; Mazzitelli, G.

    1989-01-01

    The control of the refuelling and recycling of the plasma is crucial in providing enhanced performances in tokamaks and steady-state operation in future reactors. In this paper, we report details of the design and analysis for the pump limiter to be incorporated into the FTU tokamak. The FTU, presently under commissioning, is a compact high field (B=8T), medium high density, circular cross section machine with small accesses. The dimensions of the equatorial port (width 8 cm) would reduce the length of the entrance throat to a few centimeters, which is unacceptable for efficient particle trapping. We have, therefore, designed a rotating blade of the pump limiter head that, in the working position, extends in the toroidal direction inside the vacuum chamber. (author) 8 refs., 4 figs

  8. Limits of Nuclear Stability

    CERN Document Server

    Nerlo-Pomorska, B; Kleban, M

    2003-01-01

    The modern version of the liquid-drop model (LSD) is compared with the macroscopic part of the binding energy evaluated within the Hartree-Fock- Bogoliubov procedure with the Gogny force and the relativistic mean field theory. The parameters of a liquid-drop like mass formula which approximate on the average the self-consistent results are compared with other models. The limits of nuclear stability predicted by these models are discussed.

  9. Are Limit Orders Rational?

    Czech Academy of Sciences Publication Activity Database

    Šmíd, Martin

    2007-01-01

    Roč. 14, č. 4 (2007), s. 32-38 ISSN 0572-3043 R&D Projects: GA ČR(CZ) GA402/06/1417; GA ČR GA402/04/1294; GA ČR GD402/03/H057 Institutional research plan: CEZ:AV0Z10750506 Keywords : market microstructure * limit order market * portfolio selection Subject RIV: AH - Economics

  10. INAA - application and limitation

    International Nuclear Information System (INIS)

    Heydorn, K.

    1990-01-01

    The uncertainties associated with performing Instrumental Neutron Activation Analysis (INAA) are discussed in relation to their category. The Comite International de Poids et Mesure (CIPM) distinguishes between uncertainties according to how their contribution to the overall uncertainty is evaluated. INAA is a potentially definitive method, if all sources of uncertainty can be accounted for. The limitation of the method is reached when uncertainties, which cannot be accounted for, assume significance, and the method cannot be brought in statistical control. (orig.)

  11. Density limits in Tokamaks

    International Nuclear Information System (INIS)

    Tendler, M.

    1984-06-01

    The energy loss from a tokamak plasma due to neutral hydrogen radiation and recycling is of great importance for the energy balance at the periphery. It is shown that the requirement for thermal equilibrium implies a constraint on the maximum attainable edge density. The relation to other density limits is discussed. The average plasma density is shown to be a strong function of the refuelling deposition profile. (author)

  12. Photovoltaic energy cost limit

    International Nuclear Information System (INIS)

    Coiante, D.

    1992-01-01

    Referring to a photovoltaic system for grid connected applications, a parametric expression of kWh cost is derived. The limit of kWh cost is carried out extrapolating the values of cost components to their lowest figure. The reliability of the forecast is checked by disaggregating kWh cost in direct and indirect costs and by discussing the possible cost reduction of each component

  13. Heat flux limiting sleeves

    Science.gov (United States)

    Harris, William G.

    1985-01-01

    A heat limiting tubular sleeve extending over only a portion of a tube having a generally uniform outside diameter, the sleeve being open on both ends, having one end thereof larger in diameter than the other end thereof and having a wall thickness which decreases in the same direction as the diameter of the sleeve decreases so that the heat transfer through the sleeve and tube is less adjacent the large diameter end of the sleeve than adjacent the other end thereof.

  14. Superconductive AC current limiter

    International Nuclear Information System (INIS)

    Bekhaled, M.

    1987-01-01

    This patent describes an AC current limiter for a power transport line including a power supply circuit and feeding a load circuit via an overload circuit-breaker member. The limiter comprises a transformer having a primary winding connected in series between the power supply circuit and the load circuit and at least one secondary winding of superconductor material contained in a cryogenic enclosure and short-circuited on itself. The leakage reactance of the transformer as seen from the primary winding is low, and the resistance of the at least one secondary winding when in the non-superconducting state and as seen from the primary is much greater than the nominal impedance of the transformer. The improvement whereby the at least one secondary winding of the transformer comprises an active winding in association with a set of auxiliary windings. The set of auxiliary windings is constituted by an even number of series-connected auxiliary windings wound in opposite directions, with the total number of turns in one direction being equal to the total number of turns in the opposite direction, and with the thermal capacity of the secondary winding as a whole being sufficiently high to limit the expansion thereof to a value which remains small during the time it takes the circuit-breaking member to operate

  15. Strategic arms limitation

    Science.gov (United States)

    Allen Greb, G.; Johnson, Gerald W.

    1983-10-01

    Following World War II, American scientists and politicians proposed in the Baruch plan a radical solution to the problem of nuclear weapons: to eliminate them forever under the auspices of an international nuclear development authority. The Soviets, who as yet did not possess the bomb, rejected this plan. Another approach suggested by Secretary of War Henry Stimson to negotiate directly with the Soviet Union was not accepted by the American leadership. These initial arms limitation failures both reflected and exacerbated the hostile political relationship of the superpowers in the 1950s and 1960s. Since 1969, the more modest focus of the Soviet-American arms control process has been on limiting the numbers and sizes of both defensive and offensive strategic systems. The format for this effort has been the Strategic Arms Limitatins Talks (Salt) and more recently the Strategic Arms Reduction Talks (START). Both sides came to these negotiations convinced that nuclear arsenals had grown so large that some for of mutual restraint was needed. Although the SALT/START process has been slow and ponderous, it has produced several concrete the agreements and collateral benefits. The 1972 ABM Treaty restricts the deployment of ballistic missile defense systems, the 1972 Interim Agreement places a quantitative freeze on each side's land based and sea based strategic launchers, and the as yet unratified 1979 SALT II Treaty sets numerical limits on all offensive strategic systems and sublimits on MIRVed systems. Collateral benefits include improved verification procedures, working definitions and counting rules, and permanent bureaucratic apparatus which enhance stability and increase the chances for achieving additional agreements.

  16. Beta limits for ETF

    International Nuclear Information System (INIS)

    Helton, F.J.; Miller, R.L.

    1982-01-01

    ETF (Engineering Test Facility) one-dimensional transport simulations indicate that a volume-average beta of 4% is required for ignition. It is therefore important that theoretical beta limits, determined by requiring equilibria to be stable to all ideal modes, exceed 4%. This paper documents an ideal MHD analysis wherein it is shown that, with appropriate plasma cross-sectional shape and current profile optimization, operation near 5% is possible. The critical beta value, however, depends on the functional form used for ff', which suggests that higher critical betas could be achieved by directly optimizing the safety factor profile. (author)

  17. Limitations of Boltzmann's principle

    International Nuclear Information System (INIS)

    Lavenda, B.H.

    1995-01-01

    The usual form of Boltzmann's principle assures that maximum entropy, or entropy reduction, occurs with maximum probability, implying a unimodal distribution. Boltzmann's principle cannot be applied to nonunimodal distributions, like the arcsine law, because the entropy may be concave only over a limited portion of the interval. The method of subordination shows that the arcsine distribution corresponds to a process with a single degree of freedom, thereby confirming the invalidation of Boltzmann's principle. The fractalization of time leads to a new distribution in which arcsine and Cauchy distributions can coexist simultaneously for nonintegral degrees of freedom between √2 and 2

  18. Fault current limiter

    Science.gov (United States)

    Darmann, Francis Anthony

    2013-10-08

    A fault current limiter (FCL) includes a series of high permeability posts for collectively define a core for the FCL. A DC coil, for the purposes of saturating a portion of the high permeability posts, surrounds the complete structure outside of an enclosure in the form of a vessel. The vessel contains a dielectric insulation medium. AC coils, for transporting AC current, are wound on insulating formers and electrically interconnected to each other in a manner such that the senses of the magnetic field produced by each AC coil in the corresponding high permeability core are opposing. There are insulation barriers between phases to improve dielectric withstand properties of the dielectric medium.

  19. Dose. Detriment. Limit assessment

    International Nuclear Information System (INIS)

    Breckow, J.

    2015-01-01

    One goal of radiation protection is the limitation of stochastic effects due to radiation exposure. The probability of occurrence of a radiation induced stochastic effect, however, is only one of several other parameters which determine the radiation detriment. Though the ICRP-concept of detriment is a quantitative definition, the kind of detriment weighting includes somewhat subjective elements. In this sense, the detriment-concept of ICRP represents already at the stage of effective dose a kind of assessment. Thus, by comparing radiation protection standards and concepts interconvertible or with those of environment or occupational protection one should be aware of the possibly different principles of detriment assessment.

  20. Marketing with limited budget

    OpenAIRE

    Smirnova, Daria

    2017-01-01

    The purpose of this research-based thesis was to get an idea how managers of two small resembling hotels of a specific region deal with marketing process with a limited budget. In addition, the aim of the thesis was to examine if hotel managers who were interviewed perceive marketing only in the way of ‘promotion’ rather than marketing research, marketing mix and marketing environment theories. It was also found out if hotel managers of those hotels consider marketing as a key to successful h...

  1. Limitation of Auditors' Liability

    DEFF Research Database (Denmark)

    Werlauff, Erik; Foged-Ladefoged, Lise Kolding

    2014-01-01

    The article examines the question of whether rules on the limitation of auditors’ liability within the perspective of EU law are needed, and if so, which rules can provide an appropriate balance between the potential injured party’s interests and those of the auditing sector, including with respect...... to the fact that the insurance premiums associated with an unlimited liability must of course make the auditor’s tasks more expensive. Relevant EU recommendations and a comparative glance at other EU countries’ proposed solutions to the problem are included....

  2. Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Møller-Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization.

    Science.gov (United States)

    Soydaş, Emine; Bozkaya, Uğur

    2013-11-12

    The accurate description of noncovalent interactions is one of the most challenging problems in modern computational chemistry, especially those for open-shell systems. In this study, an investigation of open-shell noncovalent interactions with the orbital-optimized MP2 and MP3 (OMP2 and OMP3) is presented. For the considered test set of 23 complexes, mean absolute errors in noncovalent interaction energies (with respect to CCSD(T) at complete basis set limits) are 0.68 (MP2), 0.37 (OMP2), 0.59 (MP3), 0.23 (OMP3), and 0.38 (CCSD) kcal mol(-1) . Hence, with a greatly reduced computational cost, one may achieve CCSD quality at the MP2 level by orbital optimization [scaling formally as O(N(6)) for CCSD compared to O(N(5)) for OMP2, where N is the number of basis functions]. Further, one may obtain a considerably better performance than CCSD using the OMP3 method, which has also a lower cost than CCSD.

  3. Photoabsorption in molecular nitrogen: A moment analysis of discrete-basis-set calculations in the static-exchange approximation

    International Nuclear Information System (INIS)

    Rescigno, T.N.; Bender, C.F.; McKoy, B.V.; Langhoff, P.W.

    1978-01-01

    Theoretical investigations of photoexcitation and ionization cross sections in molecular nitrogen are reported employing the recently devised Stieltjes--Tchebycheff moment-theory technique in the static-exchange approximation. The coupled-channel equations for photoabsorption are separated approximately by identifying the important physically distinct excitation processes associated with formation of the three lowest electronic states of the parent molecular ion. Approximate Rydberg series and pseudospectra of transition frequencies and oscillator strengths are constructed for the seven individual channel components identified using Hartree--Fock ionic core functions and normalizable Gaussian orbitals to describe the photoexcited and ejected electrons. Detailed comparisons of the theoretically determined discrete excitation series with available spectral data indicate general accord between the calculated and observed excitation frequencies and oscillator strengths, although there are some discrepancies and certain Rydberg series have apparently not yet been identified in the measured spectra. The total Stieltjes--Tchebycheff vertical photoionization cross section obtained from the discrete pseudospectra is in excellent agreement with recent electron--ion coincidence measurement of the cross section for parent--ion production from threshold to 50 eV excitation energy. Similarly, e calculated vertical partial cross sections for the production of the three lowest electronic states in the parent molecular ion are in excellent accord with the results of recent electron--electron coincidence and synchrotron--radiation branching ratio measurements. The origins of particularly intense resonancelike features in the discrete and continuum portions of the photoabsorption cross sections are discussed in terms of excitations into valencelike molecular orbitals

  4. Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

    Czech Academy of Sciences Publication Activity Database

    Melicherčík, M.; Pitoňák, M.; Kellö, V.; Hobza, Pavel; Neogrády, P.

    2013-01-01

    Roč. 9, č. 12 (2013), s. 5296-5304 ISSN 1549-9618 Institutional support: RVO:61388963 Keywords : interaction energies * dimer * complexes * electron Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013

  5. MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

    Czech Academy of Sciences Publication Activity Database

    Riley, Kevin Eugene; Řezáč, Jan; Hobza, Pavel

    2011-01-01

    Roč. 13, č. 47 (2011), s. 21121-21125 ISSN 1463-9076 R&D Projects: GA MŠk LC512 Grant - others:European Social Fund (XE) CZ.1.05/2.1.00/03.0058 Institutional research plan: CEZ:AV0Z40550506 Keywords : Plesset perturbation-theory * stacking * pairs * spin Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.573, year: 2011

  6. Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan; de la Lande, A.

    2015-01-01

    Roč. 11, č. 2 (2015), s. 528-537 ISSN 1549-9618 R&D Projects: GA ČR GP13-01214P Institutional support: RVO:61388963 Keywords : adapted perturbation theory * density functional theory * intermolecular interactions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.301, year: 2015

  7. 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.

  8. Expansive or Limitative Strategy?

    DEFF Research Database (Denmark)

    Knudsen, Morten; Juul Nielsen, Annegrete; Finke, Katrine

    2008-01-01

    Since the emergence of new public health in the 1970s, health has not merely been considered the absence of disease, but physical, mental and social wellbeing. This article seeks to analyzes the implications of this broad concept of health at an organizational level.The broad concept of health...

  9. Limits to biofuels

    Directory of Open Access Journals (Sweden)

    Johansson S.

    2013-06-01

    Full Text Available Biofuel production is dependent upon agriculture and forestry systems, and the expectations of future biofuel potential are high. A study of the global food production and biofuel production from edible crops implies that biofuel produced from edible parts of crops lead to a global deficit of food. This is rather well known, which is why there is a strong urge to develop biofuel systems that make use of residues or products from forest to eliminate competition with food production. However, biofuel from agro-residues still depend upon the crop production system, and there are many parameters to deal with in order to investigate the sustainability of biofuel production. There is a theoretical limit to how much biofuel can be achieved globally from agro-residues and this amounts to approximately one third of todays’ use of fossil fuels in the transport sector. In reality this theoretical potential may be eliminated by the energy use in the biomass-conversion technologies and production systems, depending on what type of assessment method is used. By surveying existing studies on biofuel conversion the theoretical limit of biofuels from 2010 years’ agricultural production was found to be either non-existent due to energy consumption in the conversion process, or up to 2–6000TWh (biogas from residues and waste and ethanol from woody biomass in the more optimistic cases.

  10. Limits to biofuels

    Science.gov (United States)

    Johansson, S.

    2013-06-01

    Biofuel production is dependent upon agriculture and forestry systems, and the expectations of future biofuel potential are high. A study of the global food production and biofuel production from edible crops implies that biofuel produced from edible parts of crops lead to a global deficit of food. This is rather well known, which is why there is a strong urge to develop biofuel systems that make use of residues or products from forest to eliminate competition with food production. However, biofuel from agro-residues still depend upon the crop production system, and there are many parameters to deal with in order to investigate the sustainability of biofuel production. There is a theoretical limit to how much biofuel can be achieved globally from agro-residues and this amounts to approximately one third of todays' use of fossil fuels in the transport sector. In reality this theoretical potential may be eliminated by the energy use in the biomass-conversion technologies and production systems, depending on what type of assessment method is used. By surveying existing studies on biofuel conversion the theoretical limit of biofuels from 2010 years' agricultural production was found to be either non-existent due to energy consumption in the conversion process, or up to 2-6000TWh (biogas from residues and waste and ethanol from woody biomass) in the more optimistic cases.

  11. (Limiting the greenhouse effect)

    Energy Technology Data Exchange (ETDEWEB)

    Rayner, S.

    1991-01-07

    Traveler attended the Dahlem Research Conference organized by the Freien Universitat, Berlin. The subject of the conference was Limiting the Greenhouse Effect: Options for Controlling Atmospheric CO{sub 2} Accumulation. Like all Dahlem workshops, this was a meeting of scientific experts, although the disciplines represented were broader than usual, ranging across anthropology, economics, international relations, forestry, engineering, and atmospheric chemistry. Participation by scientists from developing countries was limited. The conference was divided into four multidisciplinary working groups. Traveler acted as moderator for Group 3 which examined the question What knowledge is required to tackle the principal social and institutional barriers to reducing CO{sub 2} emissions'' The working rapporteur was Jesse Ausubel of Rockefeller University. Other working groups examined the economic costs, benefits, and technical feasibility of options to reduce emissions per unit of energy service; the options for reducing energy use per unit of GNP; and the significant of linkage between strategies to reduce CO{sub 2} emissions and other goals. Draft reports of the working groups are appended. Overall, the conference identified a number of important research needs in all four areas. It may prove particularly important in bringing the social and institutional research needs relevant to climate change closer to the forefront of the scientific and policy communities than hitherto.

  12. Limitations of inclusive fitness.

    Science.gov (United States)

    Allen, Benjamin; Nowak, Martin A; Wilson, Edward O

    2013-12-10

    Until recently, inclusive fitness has been widely accepted as a general method to explain the evolution of social behavior. Affirming and expanding earlier criticism, we demonstrate that inclusive fitness is instead a limited concept, which exists only for a small subset of evolutionary processes. Inclusive fitness assumes that personal fitness is the sum of additive components caused by individual actions. This assumption does not hold for the majority of evolutionary processes or scenarios. To sidestep this limitation, inclusive fitness theorists have proposed a method using linear regression. On the basis of this method, it is claimed that inclusive fitness theory (i) predicts the direction of allele frequency changes, (ii) reveals the reasons for these changes, (iii) is as general as natural selection, and (iv) provides a universal design principle for evolution. In this paper we evaluate these claims, and show that all of them are unfounded. If the objective is to analyze whether mutations that modify social behavior are favored or opposed by natural selection, then no aspect of inclusive fitness theory is needed.

  13. Effective convergence to complete orbital bases and to the atomic Hartree--Fock limit through systematic sequences of Gaussian primitives

    International Nuclear Information System (INIS)

    Schmidt, M.W.; Ruedenberg, K.

    1979-01-01

    Optimal starting points for expanding molecular orbitals in terms of atomic orbitals are the self-consistent-field orbitals of the free atoms and accurate information about the latter is essential for the construction of effective AO bases for molecular calculations. For expansions of atomic SCF orbitals in terms of Gaussian primitives, which are of particular interest for applications in polyatomic quantum chemistry, previous information has been limited in accuracy. In the present investigation a simple procedure is given for finding expansions of atomic self-consistent-field orbitals in terms of Gaussian primitives to arbitrarily high accuracy. The method furthermore opens the first avenue so far for approaching complete basis sets through systematic sequences of atomic orbitals

  14. Photodissociation of CS from Excited Rovibrational Levels

    Science.gov (United States)

    Pattillo, R. J.; Cieszewski, R.; Stancil, P. C.; Forrey, R. C.; Babb, J. F.; McCann, J. F.; McLaughlin, B. M.

    2018-05-01

    Accurate photodissociation cross sections have been computed for transitions from the X 1Σ+ ground electronic state of CS to six low-lying excited electronic states. New ab initio potential curves and transition dipole moment functions have been obtained for these computations using the multi-reference configuration interaction approach with the Davidson correction (MRCI+Q) and aug-cc-pV6Z basis sets. State-resolved cross sections have been computed for transitions from nearly the full range of rovibrational levels of the X 1Σ+ state and for photon wavelengths ranging from 500 Å to threshold. Destruction of CS via predissociation in highly excited electronic states originating from the rovibrational ground state is found to be unimportant. Photodissociation cross sections are presented for temperatures in the range between 1000 and 10,000 K, where a Boltzmann distribution of initial rovibrational levels is assumed. Applications of the current computations to various astrophysical environments are briefly discussed focusing on photodissociation rates due to the standard interstellar and blackbody radiation fields.

  15. Contribution to the study of maximum levels for liquid radioactive waste disposal into continental and sea water. Treatment of some typical samples; Contribution a l'etude des niveaux limites relatifs a des rejets d'effluents radioactifs liquides dans les eaux continentales et oceaniques. Traitement de quelques exemples types

    Energy Technology Data Exchange (ETDEWEB)

    Bittel, R; Mancel, J [Commissariat a l' Energie Atomique, 92 - Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires, departement de la protection sanitaire

    1968-10-01

    The most important carriers of radioactive contamination of man are the whole of foodstuffs and not only ingested water or inhaled air. That is the reason why, in accordance with the spirit of the recent recommendations of the ICRP, it is proposed to substitute the idea of maximum levels of contamination of water to the MPC. In the case of aquatic food chains (aquatic organisms and irrigated foodstuffs), the knowledge of the ingested quantities and of the concentration factors food/water permit to determinate these maximum levels, or to find out a linear relation between the maximum levels in the case of two primary carriers of contamination (continental and sea waters). The notion of critical food-consumption, critical radioelements and formula of waste disposal are considered in the same way, taking care to attach the greatest possible importance to local situations. (authors) [French] Les vecteurs essentiels de la contamination radioactive de l'homme sont les aliments dans leur ensemble, et non seulement l'eau ingeree ou l'air inhale. C'est pourquoi, en accord avec l'esprit des recentes recommandations de la C.I.P.R., il est propose de substituer aux CMA la notion de niveaux limites de contamination des eaux. Dans le cas des chaines alimentaires aquatiques (organismes aquatiques et aliments irrigues), la connaissance des quantites ingerees et celle des facteurs de concentration aliments/eau permettent de determiner ces niveaux limites dans le cas de deux vecteurs primaires de contamination (eaux continentales et eaux oceaniques). Les notions de regime alimentaire critique, de radioelement critique et de formule de rejets sont envisagees, dans le meme esprit, avec le souci de tenir compte le plus possible des situations locales. (auteurs)

  16. The limitation and modification of flux-limited diffusion theory

    International Nuclear Information System (INIS)

    Liu Chengan; Huang Wenkai

    1986-01-01

    The limitation of various typical flux-limited diffusion theory and advantages of asymptotic diffusion theory with time absorption constant are analyzed and compared. The conclusions are as following: Though the flux-limited problem in neutron diffusion theory are theoretically solved by derived flux-limited diffusion equation, it's going too far to limit flux due to the inappropriate assumption in deriving flux-limited diffusion equation. The asymptotic diffusion theory with time absorption constant has eliminated the above-mentioned limitation, and it is more accurate than flux-limited diffusion theory in describing neutron transport problem

  17. Limits of Lubrication in

    DEFF Research Database (Denmark)

    Olsson, David Dam

    as delivered stainless steel surfaces implying microstructure changes in terms of larger ratio of closed lubricant pockets due to selective grain boundary etching. Strategic surfaces have also been created by macroscopic texturing using spherical indentations having a very small edge slope in order to promote...... by strategic surfaces in comparison to normal stainless steel surfaces implying a larger extent of bi-axial stretching. Numerical simulations have been applied in order to evaluate limits of lubrication in the simulative strip reduction based on predictions of critical parameters appearing in terms......-models corresponds well to experimental results in terms of lubricant film breakdown and subsequently pick-up development. Punching and blanking have been investigated regarding tribological conditions in case of using stainless steel workpiece materials. However, this has called for development of a new test method...

  18. Personal Freedom beyond Limits

    Directory of Open Access Journals (Sweden)

    Juan Fernando Sellés

    2013-07-01

    Full Text Available In this work we distinguish between freedom in the human manifestations (intelligence, will,actions and personal freedom in the personal intimacy. This second is beyond the freedom reached bythe classic and modern thought, since it takes root in the personnel act of being. Because of it, it is not possible to characterize this freedom like the classic description as ‘domain over the own acts’, becauseit is a description of ‘categorial’ order; neither like present day ‘autonomy’ or ‘independence’, becausethe existence of one person alone is impossible, since ‘person’ means relation, personal free openingto other persons, description of the ‘transcendental’ order and, therefore, to the margin of limits.

  19. [Does medicine limit enlightenment?].

    Science.gov (United States)

    Schipperges, H

    1977-01-01

    In the first, historical part the most important programs of "Medical Enlightenment", are pointed out, beginning with Leibniz, followed by the public health movement of the 18th century, up to the time of Immanuel Kant. Based on this historical background several concepts of a "Medical Culture" are analysed in detail, for instance the "Theorie einer Medizinal-Ordnung" by Johann Benjamin Ehrhard (1800), the "Medicinische Reform" by Rudolf Virchow (1848) and the programs of the "Gesellschaft Deutscher Naturforscher und Arzte" (about 1850-1890), the latter bearing both scientific and political character. Following the historical part, the question is raised whether "Enlightenment" is limited by medicine and whether medicine is able to provide a program for individual health education resulting in a more cultivated style of private life, and lastly how this might be realized.

  20. The limits of subfunctionalization

    Directory of Open Access Journals (Sweden)

    Bergman Aviv

    2007-11-01

    Full Text Available Abstract Background The duplication-degeneration-complementation (DDC model has been proposed as an explanation for the unexpectedly high retention of duplicate genes. The hypothesis proposes that, following gene duplication, the two gene copies degenerate to perform complementary functions that jointly match that of the single ancestral gene, a process also known as subfunctionalization. We distinguish between subfunctionalization at the regulatory level and at the product level (e.g within temporal or spatial expression domains. Results In contrast to what is expected under the DDC model, we use in silico modeling to show that regulatory subfunctionalization is expected to peak and then decrease significantly. At the same time, neofunctionalization (recruitment of novel interactions increases monotonically, eventually affecting the regulatory elements of the majority of genes. Furthermore, since this process occurs under conditions of stabilizing selection, there is no need to invoke positive selection. At the product level, the frequency of subfunctionalization is no higher than would be expected by chance, a finding that was corroborated using yeast microarray time-course data. We also find that product subfunctionalization is not necessarily caused by regulatory subfunctionalization. Conclusion Our results suggest a more complex picture of post-duplication evolution in which subfunctionalization plays only a partial role in conjunction with redundancy and neofunctionalization. We argue that this behavior is a consequence of the high evolutionary plasticity in gene networks.

  1. The Limits to Relevance

    Science.gov (United States)

    Averill, M.; Briggle, A.

    2006-12-01

    Science policy and knowledge production lately have taken a pragmatic turn. Funding agencies increasingly are requiring scientists to explain the relevance of their work to society. This stems in part from mounting critiques of the "linear model" of knowledge production in which scientists operating according to their own interests or disciplinary standards are presumed to automatically produce knowledge that is of relevance outside of their narrow communities. Many contend that funded scientific research should be linked more directly to societal goals, which implies a shift in the kind of research that will be funded. While both authors support the concept of useful science, we question the exact meaning of "relevance" and the wisdom of allowing it to control research agendas. We hope to contribute to the conversation by thinking more critically about the meaning and limits of the term "relevance" and the trade-offs implicit in a narrow utilitarian approach. The paper will consider which interests tend to be privileged by an emphasis on relevance and address issues such as whose goals ought to be pursued and why, and who gets to decide. We will consider how relevance, narrowly construed, may actually limit the ultimate utility of scientific research. The paper also will reflect on the worthiness of research goals themselves and their relationship to a broader view of what it means to be human and to live in society. Just as there is more to being human than the pragmatic demands of daily life, there is more at issue with knowledge production than finding the most efficient ways to satisfy consumer preferences or fix near-term policy problems. We will conclude by calling for a balanced approach to funding research that addresses society's most pressing needs but also supports innovative research with less immediately apparent application.

  2. Lathe leveler

    Energy Technology Data Exchange (ETDEWEB)

    Lovelady, III, Michael W.J.

    2018-03-06

    A lathe leveler for centering a cutting tool in relation to a cylindrical work piece includes a first leveling arm having a first contact point disposed adjacent a distal end of the first leveling arm, a second leveling arm having a second contact point disposed adjacent a distal end of the second leveling arm, a leveling gage, and a leveling plate having a cutting tool receiving surface positioned parallel to a horizontal axis of the leveling gage and on a same plane as a midpoint of the first contact point and the second contact point. The leveling arms and leveling plate are dimensioned and configured such that the cutting tool receiving surface is centered in relation to the work piece when the first and second contact points are in contact with one of the inner surface and outer surface of the cylindrical work piece and the leveling gage is centered.

  3. Limit, breakthrough and prosperity

    International Nuclear Information System (INIS)

    Takahashi, Minoru

    1973-01-01

    It is pointed out that the flow toward serious crises is in progress with regard to energy and industrial problems. Technical and industrial preparation and countermeasure to the flow are proposed, and the existence of a certain new world attainable on the assumption that the countermeasure is successful is described. The relation between oil output and the increasing demand for energy is pointed out as a subject matter of the crisis. The contribution of oil energy to total energy, after the output turns to decreasing process, decreases by 177.87x10 6 tons (converted to coal at the rate 6848 kcal/kg) per year at maximum. Converted to the GNP of the world, this becomes (425 dollar/ton x 177.87 x 10 6 ton=75.6 x 10 9 dollar). This fluctuation width in a year must be compensated by the change of industrial structure and energy supplying means. The countermeasure and preparation are proposed from the viewpoints of the energy and the industrial structure in which nuclear power generation plays important role. The largest production on the earth limited by energy consumption and the temperature balance on the earth is investigated, and the perspective in the future is given. (Yamamoto, Y.)

  4. What value, detection limits

    International Nuclear Information System (INIS)

    Currie, L.A.

    1986-01-01

    Specific approaches and applications of LLD's to nuclear and ''nuclear-related'' measurements are presented in connection with work undertaken for the U.S. Nuclear Regulatory Commission and the International Atomic Energy Agency. In this work, special attention was given to assumptions and potential error sources, as well as to different types of analysis. For the former, the authors considered random and systematic error associated with the blank and the calibration and sample preparation processes, as well as issues relating to the nature of the random error distributions. Analysis types considered included continuous monitoring, ''simple counting'' involving scalar quantities, and spectrum fitting involving data vectors. The investigation of data matrices and multivariate analysis is also described. The most important conclusions derived from this study are: that there is a significant lack of communication and compatibility resulting from diverse terminology and conceptual bases - including no-basis ''ad hoc'' definitions; that the distinction between detection decisions and detection limits is frequently lost sight of; and that quite erroneous LOD estimates follow from inadequate consideration of the actual variability of the blank, and systematic error associated with the blank, the calibration-recovery factor, matrix effects, and ''black box'' data reduction models

  5. Calculation of 125Te NMR Chemical Shifts at the Full Four-Component Relativistic Level with Taking into Account Solvent and Vibrational Corrections: A Gateway to Better Agreement with Experiment.

    Science.gov (United States)

    Rusakova, Irina L; Rusakov, Yuriy Yu; Krivdin, Leonid B

    2017-06-29

    Four-component relativistic calculations of 125 Te NMR chemical shifts were performed in the series of 13 organotellurium compounds, potential precursors of the biologically active species, at the density functional theory level under the nonrelativistic and four-component fully relativistic conditions using locally dense basis set scheme derived from relativistic Dyall's basis sets. The relativistic effects in tellurium chemical shifts were found to be of as much as 20-25% of the total calculated values. The vibrational and solvent corrections to 125 Te NMR chemical shifts are about, accordingly, 6 and 8% of their total values. The PBE0 exchange-correlation functional turned out to give the best agreement of calculated tellurium shifts with their experimental values giving the mean absolute percentage error of 4% in the range of ∼1000 ppm, provided all corrections are taken into account.

  6. The limits of deterrence

    International Nuclear Information System (INIS)

    Tertrais, Bruno

    2009-01-01

    The objective of this contribution is to propose a better insight of the validity of the theory of deterrence, and of related doctrines in more complex and more various situations than in the past: emergence of powers like China and India, of new nuclear States like North Korea and Pakistan, of countries planning to acquire nuclear weapons like Iran, and possibility of a new wave of nuclear proliferation in Middle-East and north-eastern Asia. It also aims at providing arguments in the debates on the struggle against nuclear proliferation and on the future of deterrence. The author first presents and comments the principles of deterrence, and illustrates them by more or less recent historical situations (Iran during the war with Iraq, USA after Pearl Harbour, Arab-Israeli wars, Iraq, and so on). He notably outlines that the notion of deterrence is present in Islamic culture, and that Iran has well integrated it in its defence strategy. Examples of statements and behaviours of other Arab leaders are discussed. The author also briefly indicates how the deterrence strategy is present in the official doctrines of Russia, India, Pakistan, and North Korea. In a second part, based on various examples, the author analyses the practical limitations of deterrence by distinguishing the psychological dimension (bounded rationality, political leaders suffering from various psychological problems, importance of the ideological and spiritual dimension, values prevailing on interests, the case of Iran), and the strategic dimension (good understanding of the enemy, sensitivity of the threat of massive damages, existence of a single decision centre and of an efficient communication). The author finally proposes seven recommendations for better deterrence efficiency

  7. Spectroscopic parameters, vibrational levels, transition dipole moments and transition probabilities of the 9 low-lying states of the NCl+ cation

    Science.gov (United States)

    Yin, Yuan; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2018-03-01

    This work calculates the potential energy curves of 9 Λ-S and 28 Ω states of the NCl+ cation. The technique employed is the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction. The Λ-S states are X2Π, 12Σ+, 14Π, 14Σ+, 14Σ-, 24Π, 14Δ, 16Σ+, and 16Π, which are yielded from the first two dissociation channels of NCl+ cation. The Ω states are generated from these Λ-S states. The 14Π, 14Δ, 16Σ+, and 16Π states are inverted with the spin-orbit coupling effect included. The 14Σ+, 16Σ+, and 16Π states are very weakly bound, whose well depths are only several-hundred cm- 1. One avoided crossing of PECs occurs between the 12Σ+ and 22Σ+ states. To improve the quality of potential energy curves, core-valence correlation and scalar relativistic corrections are included. The potential energies are extrapolated to the complete basis set limit. The spectroscopic parameters and vibrational levels are calculated. The transition dipole moments are computed. The Franck-Condon factors, Einstein coefficients, and radiative lifetimes of many transitions are determined. The spectroscopic approaches are proposed for observing these states according to the transition probabilities. The spin-orbit coupling effect on the spectroscopic and vibrational properties is evaluated. The spectroscopic parameters, vibrational levels, transition dipole moments, as well as transition probabilities reported in this paper could be considered to be very reliable.

  8. Science Curriculum Guide, Level 4.

    Science.gov (United States)

    Newark School District, DE.

    The fourth of four levels in a K-12 science curriculum is outlined. In Level 4 (grades 9-12), science areas include earth science, biology, chemistry, and physics. Six major themes provide the basis for study in all levels (K-12). These are: Change, Continuity, Diversity, Interaction, Limitation, and Organization. In Level 4, all six themes are…

  9. Cortisol level

    Science.gov (United States)

    ... enable JavaScript. The cortisol blood test measures the level of cortisol in the blood. Cortisol is a ... in the morning. This is important, because cortisol level varies throughout the day. You may be asked ...

  10. Triglyceride level

    Science.gov (United States)

    ... page: //medlineplus.gov/ency/article/003493.htm Triglyceride level To use the sharing features on this page, please enable JavaScript. The triglyceride level is a blood test to measure the amount ...

  11. Os limites da competitividade

    Directory of Open Access Journals (Sweden)

    Henrique Rattner

    2009-08-01

    Full Text Available

    Costuma-se destacar os aspectos aparentemente positivos e as vantagens hipotéticas da concorrência e da competitividade entre empresas e também entre nações. Não se pode negar que a concorrência nos mercados tenha exercido uma função central e fundamental na gênese e na expansão do sistema de produção capitalista. Ela contribuiu para a geração e acumulação de riquezas materiais. Também estimulou e fortaleceu as aspirações de seus principais atores sociais, os empreendedores, de exigir uma organização política mais democrática em oposição ao regime feudal ou absolutista, em determinado período da história do mundo ocidental.

  12. Identifying finite-time coherent sets from limited quantities of Lagrangian data

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Matthew O. [Program in Applied and Computational Mathematics, Princeton University, New Jersey 08544 (United States); Rypina, Irina I. [Department of Physical Oceanography, Woods Hole Oceanographic Institute, Massachusetts 02543 (United States); Rowley, Clarence W. [Department of Mechanical and Aerospace Engineering, Princeton University, New Jersey 08544 (United States)

    2015-08-15

    A data-driven procedure for identifying the dominant transport barriers in a time-varying flow from limited quantities of Lagrangian data is presented. Our approach partitions state space into coherent pairs, which are sets of initial conditions chosen to minimize the number of trajectories that “leak” from one set to the other under the influence of a stochastic flow field during a pre-specified interval in time. In practice, this partition is computed by solving an optimization problem to obtain a pair of functions whose signs determine set membership. From prior experience with synthetic, “data rich” test problems, and conceptually related methods based on approximations of the Perron-Frobenius operator, we observe that the functions of interest typically appear to be smooth. We exploit this property by using the basis sets associated with spectral or “mesh-free” methods, and as a result, our approach has the potential to more accurately approximate these functions given a fixed amount of data. In practice, this could enable better approximations of the coherent pairs in problems with relatively limited quantities of Lagrangian data, which is usually the case with experimental geophysical data. We apply this method to three examples of increasing complexity: The first is the double gyre, the second is the Bickley Jet, and the third is data from numerically simulated drifters in the Sulu Sea.

  13. Identifying finite-time coherent sets from limited quantities of Lagrangian data

    International Nuclear Information System (INIS)

    Williams, Matthew O.; Rypina, Irina I.; Rowley, Clarence W.

    2015-01-01

    A data-driven procedure for identifying the dominant transport barriers in a time-varying flow from limited quantities of Lagrangian data is presented. Our approach partitions state space into coherent pairs, which are sets of initial conditions chosen to minimize the number of trajectories that “leak” from one set to the other under the influence of a stochastic flow field during a pre-specified interval in time. In practice, this partition is computed by solving an optimization problem to obtain a pair of functions whose signs determine set membership. From prior experience with synthetic, “data rich” test problems, and conceptually related methods based on approximations of the Perron-Frobenius operator, we observe that the functions of interest typically appear to be smooth. We exploit this property by using the basis sets associated with spectral or “mesh-free” methods, and as a result, our approach has the potential to more accurately approximate these functions given a fixed amount of data. In practice, this could enable better approximations of the coherent pairs in problems with relatively limited quantities of Lagrangian data, which is usually the case with experimental geophysical data. We apply this method to three examples of increasing complexity: The first is the double gyre, the second is the Bickley Jet, and the third is data from numerically simulated drifters in the Sulu Sea

  14. Identifying finite-time coherent sets from limited quantities of Lagrangian data.

    Science.gov (United States)

    Williams, Matthew O; Rypina, Irina I; Rowley, Clarence W

    2015-08-01

    A data-driven procedure for identifying the dominant transport barriers in a time-varying flow from limited quantities of Lagrangian data is presented. Our approach partitions state space into coherent pairs, which are sets of initial conditions chosen to minimize the number of trajectories that "leak" from one set to the other under the influence of a stochastic flow field during a pre-specified interval in time. In practice, this partition is computed by solving an optimization problem to obtain a pair of functions whose signs determine set membership. From prior experience with synthetic, "data rich" test problems, and conceptually related methods based on approximations of the Perron-Frobenius operator, we observe that the functions of interest typically appear to be smooth. We exploit this property by using the basis sets associated with spectral or "mesh-free" methods, and as a result, our approach has the potential to more accurately approximate these functions given a fixed amount of data. In practice, this could enable better approximations of the coherent pairs in problems with relatively limited quantities of Lagrangian data, which is usually the case with experimental geophysical data. We apply this method to three examples of increasing complexity: The first is the double gyre, the second is the Bickley Jet, and the third is data from numerically simulated drifters in the Sulu Sea.

  15. Level 1 - level 2 interface

    International Nuclear Information System (INIS)

    Boneham, P.

    2003-01-01

    The Plant Damage States (PDS) are the starting point for the level 2 analysis. A PDS is group of core damage sequences that are expected to have similar severe accident progressions. In this paper an overview of Level 1/Level 2 interface, example PDS parameters, example PDS definitions using codes and example Bridge Tree are presented. PDS frequency calculation (identification of sequences for each PDS in level 1,split some CD sequences which have different level 2 progressions), code calculations providing support for grouping decisions and timings as well as PDS frequencies and definitions input to level 2 are also discussed

  16. Do professional boundaries limit trust?

    Science.gov (United States)

    Smythe, Elizabeth; Hennessy, Julia; Abbott, Max; Hughes, Frances

    2018-02-01

    The present study uses stories of mental health support workers talking about their relationship with clients to wonder about how trust might be limited by the professional boundaries of nursing. The writing arose out of an appreciative inquiry study looking at the role of mental health support workers. Participants talked about how they worked with their clients. As researchers, we were struck by the depth of trust that was built between worker and client. We have brought a phenomenological lens to wonder about the nature of trust, as shown in the data. The original research sought to identify what was working well for mental health support workers. The present study brings a phenomenological interpretive approach to four stories from the discovery phase of the study, with our thinking informed by Heidegger and van Manen. Interviews were conducted with 26 mental health support workers and six stakeholders in 2012-2103. For this paper, we drew from those transcripts stories of three mental health support workers and one stakeholder. Through a process of talking together, writing, and rewriting, we wondered about the meaning within these stories, with a strong focus on how trust was enacted. We saw that mental health support workers in this study, by not carrying the boundaries of being 'professional', seemed free to grow a stronger relationship of trust which was therapeutic. We ask: Is it time to rethink how professional boundaries limit the level of trust achieved with clients to the detriment of impactful care? © 2017 Australian College of Mental Health Nurses Inc.

  17. FED pumped limiter configuration issues

    International Nuclear Information System (INIS)

    Haines, J.R.; Fuller, G.M.

    1983-01-01

    Impurity control in the Fusion Engineering Device (FED) is provided by a toroidal belt pumped limiter. Limiter design issues addressed in this paper are (1) poloidal location of the limiter belt, (2) shape of the limiter surface facing the plasma, and (3) whether the belt is pumped from one or both sides. The criteria used for evaluation of limiter configuration features were sensitivity to plasma-edge conditions and ease of maintenance and fabrication. The evaluation resulted in the selection of a baseline FED limiter that is located at the bottom of the device and has a flat surface with a single leading edge

  18. FED pumped limiter configuration issues

    International Nuclear Information System (INIS)

    Haines, J.R.; Fuller, G.M.

    1983-01-01

    Impurity control in the Fusion Engineering Device (FED) is provided by a toroidal belt pumped limiter. Limiter design issues addressed in this paper are (1) poloidal location of the limiter belt, (2) shape of the limiter surface facing the plasma, and (3) whether the belt is pumped from one or both sides. The criteria used for evaluation of limiter configuration features were sensitivity to plasma edge conditions and ease of maintenance and fabrication. The evaluation resulted in the selection of a baseline FED limiter that is located at the bottom of the device and has a flat surface with a single leading edge

  19. HELIOS: Application for criticality limits assessment

    International Nuclear Information System (INIS)

    Simeonov, T.

    2011-01-01

    In the early years, after the discovery of fission, the criticality safety assessment and the established safety limits, have been mainly based on direct experiments. Later, following the advances in the theory, computational methods and computer hardware, theoretical methods have been elaborated to the level to become reliable assessment tools. The computer codes started replacing the experiments, while the experimental data became a valuable validation source for their models. An application of the two-dimensional transport theory code HELIOS for assessment of criticality limits is presented in this paper. The effect of the enrichment, the system dimensions, H/U5 ration and different reflectors were studied in heterogeneous and homogenized systems. Comparisons with published experimental data and evaluated safety limits are made here to demonstrate the range of HELIOS applicability and limitations. (Author)

  20. Stable convergence and stable limit theorems

    CERN Document Server

    Häusler, Erich

    2015-01-01

    The authors present a concise but complete exposition of the mathematical theory of stable convergence and give various applications in different areas of probability theory and mathematical statistics to illustrate the usefulness of this concept. Stable convergence holds in many limit theorems of probability theory and statistics – such as the classical central limit theorem – which are usually formulated in terms of convergence in distribution. Originated by Alfred Rényi, the notion of stable convergence is stronger than the classical weak convergence of probability measures. A variety of methods is described which can be used to establish this stronger stable convergence in many limit theorems which were originally formulated only in terms of weak convergence. Naturally, these stronger limit theorems have new and stronger consequences which should not be missed by neglecting the notion of stable convergence. The presentation will be accessible to researchers and advanced students at the master's level...

  1. Charter Halibut Limited Access Program

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — This limited access system limits the number of charter vessels that may participate in the guided sport fishery for halibut in area 2C and 3A. NMFS issues a charter...

  2. Level densities

    International Nuclear Information System (INIS)

    Ignatyuk, A.V.

    1998-01-01

    For any applications of the statistical theory of nuclear reactions it is very important to obtain the parameters of the level density description from the reliable experimental data. The cumulative numbers of low-lying levels and the average spacings between neutron resonances are usually used as such data. The level density parameters fitted to such data are compiled in the RIPL Starter File for the tree models most frequently used in practical calculations: i) For the Gilber-Cameron model the parameters of the Beijing group, based on a rather recent compilations of the neutron resonance and low-lying level densities and included into the beijing-gc.dat file, are chosen as recommended. As alternative versions the parameters provided by other groups are given into the files: jaeri-gc.dat, bombay-gc.dat, obninsk-gc.dat. Additionally the iljinov-gc.dat, and mengoni-gc.dat files include sets of the level density parameters that take into account the damping of shell effects at high energies. ii) For the backed-shifted Fermi gas model the beijing-bs.dat file is selected as the recommended one. Alternative parameters of the Obninsk group are given in the obninsk-bs.dat file and those of Bombay in bombay-bs.dat. iii) For the generalized superfluid model the Obninsk group parameters included into the obninsk-bcs.dat file are chosen as recommended ones and the beijing-bcs.dat file is included as an alternative set of parameters. iv) For the microscopic approach to the level densities the files are: obninsk-micro.for -FORTRAN 77 source for the microscopical statistical level density code developed in Obninsk by Ignatyuk and coworkers, moller-levels.gz - Moeller single-particle level and ground state deformation data base, moller-levels.for -retrieval code for Moeller single-particle level scheme. (author)

  3. On the Sen limit squared

    OpenAIRE

    Fullwood, James; Wang, Dongxu

    2018-01-01

    We introduce a class of F-theory vacua whose smooth elliptic fibers admit a vanishing $j$-invariant, and construct a weak coupling limit associated with such vacua which we view as the `square' of the Sen limit. We find that while Sen's limit is naturally viewed as an orientifold theory, the universal tadpole relation which equates the D3 charge between the associated F-theory compactification and the limit we construct suggests that perhaps the limiting theory is in fact an oriented theory c...

  4. Material limitations on the detection limit in refractometry.

    Science.gov (United States)

    Skafte-Pedersen, Peder; Nunes, Pedro S; Xiao, Sanshui; Mortensen, Niels Asger

    2009-01-01

    We discuss the detection limit for refractometric sensors relying on high-Q optical cavities and show that the ultimate classical detection limit is given by min {Δn} ≳ η, with n + iη being the complex refractive index of the material under refractometric investigation. Taking finite Q factors and filling fractions into account, the detection limit declines. As an example we discuss the fundamental limits of silicon-based high-Q resonators, such as photonic crystal resonators, for sensing in a bio-liquid environment, such as a water buffer. In the transparency window (λ ≳ 1100 nm) of silicon the detection limit becomes almost independent on the filling fraction, while in the visible, the detection limit depends strongly on the filling fraction because the silicon absorbs strongly.

  5. Material Limitations on the Detection Limit in Refractometry

    Directory of Open Access Journals (Sweden)

    Niels Asger Mortensen

    2009-10-01

    Full Text Available We discuss the detection limit for refractometric sensors relying on high-Q optical cavities and show that the ultimate classical detection limit is given by min {Δn} ≳ η with n + iη being the complex refractive index of the material under refractometric investigation. Taking finite Q factors and filling fractions into account, the detection limit declines. As an example we discuss the fundamental limits of silicon-based high-Q resonators, such as photonic crystal resonators, for sensing in a bio-liquid environment, such as a water buffer. In the transparency window (λ ≳ 1100 nm of silicon the detection limit becomes almost independent on the filling fraction, while in the visible, the detection limit depends strongly on the filling fraction because the silicon absorbs strongly.

  6. Material Limitations on the Detection Limit in Refractometry

    OpenAIRE

    Skafte-Pedersen, Peder; Nunes, Pedro S.; Xiao, Sanshui; Mortensen, Niels Asger

    2009-01-01

    We discuss the detection limit for refractometric sensors relying on high-Q optical cavities and show that the ultimate classical detection limit is given by min {Δn} ≳ η with n + iη being the complex refractive index of the material under refractometric investigation. Taking finite Q factors and filling fractions into account, the detection limit declines. As an example we discuss the fundamental limits of silicon-based high-Q resonators, such as photonic crystal resonators, for sensing in a...

  7. Thermodynamic limit for coherence-limited solar power conversion

    Science.gov (United States)

    Mashaal, Heylal; Gordon, Jeffrey M.

    2014-09-01

    The spatial coherence of solar beam radiation is a key constraint in solar rectenna conversion. Here, we present a derivation of the thermodynamic limit for coherence-limited solar power conversion - an expansion of Landsberg's elegant basic bound, originally limited to incoherent converters at maximum flux concentration. First, we generalize Landsberg's work to arbitrary concentration and angular confinement. Then we derive how the values are further lowered for coherence-limited converters. The results do not depend on a particular conversion strategy. As such, they pertain to systems that span geometric to physical optics, as well as classical to quantum physics. Our findings indicate promising potential for solar rectenna conversion.

  8. BCS gap equations in the quantum limit

    International Nuclear Information System (INIS)

    Norman, M.R.

    1991-01-01

    It was shown that in the quantum limit where only one Landau level is occupied,Tc diverges with increasing H.It was also indcated that Tc is unaffected impurities or by a nonzero g factor, in contrast to what was indicated in Ref. 2.The authors result is due to an assumption that the DOS about a Debye width of the chemical potential is constant. This approximation is questionable sice chemical potential decrease rapidly as H increases.Here Tc is calculated as a function of H in the quantum limit for an appropriate set of parameters to understand how impurities and nonzero g factor affect the result

  9. Arctic Sea Level Reconstruction

    DEFF Research Database (Denmark)

    Svendsen, Peter Limkilde

    Reconstruction of historical Arctic sea level is very difficult due to the limited coverage and quality of tide gauge and altimetry data in the area. This thesis addresses many of these issues, and discusses strategies to help achieve a stable and plausible reconstruction of Arctic sea level from...... 1950 to today.The primary record of historical sea level, on the order of several decades to a few centuries, is tide gauges. Tide gauge records from around the world are collected in the Permanent Service for Mean Sea Level (PSMSL) database, and includes data along the Arctic coasts. A reasonable...... amount of data is available along the Norwegian and Russian coasts since 1950, and most published research on Arctic sea level extends cautiously from these areas. Very little tide gauge data is available elsewhere in the Arctic, and records of a length of several decades,as generally recommended for sea...

  10. Risk based limits for Operational Safety Requirements

    International Nuclear Information System (INIS)

    Cappucci, A.J. Jr.

    1993-01-01

    OSR limits are designed to protect the assumptions made in the facility safety analysis in order to preserve the safety envelope during facility operation. Normally, limits are set based on ''worst case conditions'' without regard to the likelihood (frequency) of a credible event occurring. In special cases where the accident analyses are based on ''time at risk'' arguments, it may be desirable to control the time at which the facility is at risk. A methodology has been developed to use OSR limits to control the source terms and the times these source terms would be available, thus controlling the acceptable risk to a nuclear process facility. The methodology defines a new term ''gram-days''. This term represents the area under a source term (inventory) vs time curve which represents the risk to the facility. Using the concept of gram-days (normalized to one year) allows the use of an accounting scheme to control the risk under the inventory vs time curve. The methodology results in at least three OSR limits: (1) control of the maximum inventory or source term, (2) control of the maximum gram-days for the period based on a source term weighted average, and (3) control of the maximum gram-days at the individual source term levels. Basing OSR limits on risk based safety analysis is feasible, and a basis for development of risk based limits is defensible. However, monitoring inventories and the frequencies required to maintain facility operation within the safety envelope may be complex and time consuming

  11. Limits of qualitative detection and quantitative determination

    International Nuclear Information System (INIS)

    Curie, L.A.

    1976-01-01

    The fact that one can find a series of disagreeing and limiting definitions of the detection limit leads to the reinvestigation of the problems of signal detection and signal processing in analytical and nuclear chemistry. Three cut-off levels were fixed: Lsub(C) - the net signal level (sensitivity of the equipment), above which an observed signal can be reliably recognized as 'detected'; Lsub(D) - the 'true' net signal level, from which one can a priori expect a detection; Lsub(Q) - the level at which the measuring accuracy is sufficient for quantitative determination. Exact definition equations as well as a series of working formulae are given for the general analytical case and for the investigation of radioactivity. As it is assumed that the radioactivity of the Poisson distribution is determined, it is dealt with in such a manner that precise limits can be derived for short-lived and long-lived radionuclides with or without disturbance. The fundamentals are made clear by simple examples for spectrophotometry and radioactivity and by a complicated example for activation analysis in which one must choose between alternative nuclear reactions. (orig./LH) [de

  12. Design and analysis of the TFTR fixed limiters - 1

    International Nuclear Information System (INIS)

    Winkler, P.; Fixler, S.; Timlen, W.V.

    1981-01-01

    The operation of the Tokamak Fusion Test Reactor (TFTR) consists of two phases. In the first phase, the Tokamak systems will be tested and an ohmic heated plasma of 4 MW produced. The plasma limiter system for this phase consists of a set of movable and a set of fixed limiters. Because of the low power level during this phase, a design of passively cooled fixed limiters without tiles will satisfy the requirements. This limiter will be replaced by an actively cooled tile-covered axisymmetric limiter in the second phase. This paper discusses the design of the first phase fixed limiters only

  13. Approaching the Shockley-Queisser limit: General assessment of the main limiting mechanisms in photovoltaic cells

    International Nuclear Information System (INIS)

    Vossier, Alexis; Gualdi, Federico; Dollet, Alain; Ares, Richard; Aimez, Vincent

    2015-01-01

    In principle, the upper efficiency limit of any solar cell technology can be determined using the detailed-balance limit formalism. However, “real” solar cells show efficiencies which are always below this theoretical value due to several limiting mechanisms. We study the ability of a solar cell architecture to approach its own theoretical limit, using a novel index introduced in this work, and the amplitude with which the different limiting mechanisms affect the cell efficiency is scrutinized as a function of the electronic gap and the illumination level to which the cell is submitted. The implications for future generations of solar cells aiming at an improved conversion of the solar spectrum are also addressed

  14. Material limitations on the detection limit in refractometry

    DEFF Research Database (Denmark)

    Skafte-Pedersen, Peder; Nunes, Pedro; Xiao, Sanshui

    2009-01-01

    We discuss the detection limit for refractometric sensors relying on high-Q optical cavities and show that the ultimate classical detection limit is given by min {Δn} ≳ η with n + iη being the complex refractive index of the material under refractometric investigation. Taking finite Q factors and...

  15. Further limitations on nuclear testing

    International Nuclear Information System (INIS)

    Brown, P.S.

    1991-11-01

    This document addresses a number of subjects related to further constraints on nuclear testing, briefly discussing each of the following topics: the current political situation, the kinds of steps that might next be taken in test limitations and the impacts of further testing limits, the need for a test ban readiness program, some issues related to verification, and the possibility of confidence building measures as alternative, or near-term, steps to further test limitations

  16. ICRF power limitation relation to density limit in ASDEX

    International Nuclear Information System (INIS)

    Ryter, F.

    1992-01-01

    Launching high ICRF power into ASDEX plasmas required good antenna-plasma coupling. This could be achieved by sufficient electron density in front of the antennas i.e. small antenna-plasma distance (1-2 cm) and moderate to high line-averaged electron density compared to the density window in ASDEX. These are conditions eventually close to the density limit. ICRF heated discharges terminated by plasma disruptions caused by the RF pulse limited the maximum RF power which can be injected into the plasma. The disruptions occurring in these cases have clear phenomenological similarities with those observed in density limit discharges. We show in this paper that the ICRF-power limitation by plasma disruptions in ASDEX was due to reaching the density limit. (orig.)

  17. ICRF power limitation relation to density limit in ASDEX

    International Nuclear Information System (INIS)

    Ryter, F.

    1992-01-01

    Launching high ICRF power into ASDEX plasmas required good antenna-plasma coupling. This could be achieved by sufficient electron density in front of the antennas i.e. small antenna-plasma distance (1-2 cm) and moderate to high line-averaged electron density compared to the density window in ASDEX. These are conditions eventually close to the density limit. ICRF heated discharges terminated by plasma disruptions caused by the RF pulse limited the maximum RF power which can be injected into the plasma. The disruptions occurring in these cases have clear phenomenological similarities with those observed in density limit discharges. We show in this paper that the ICRF-power limitation by plasma disruptions in ASDEX was due to reaching the density limit. (author) 3 refs., 3 figs

  18. Limit cycles in quantum systems

    Energy Technology Data Exchange (ETDEWEB)

    Niemann, Patrick

    2015-04-27

    In this thesis we investigate Limit Cycles in Quantum Systems. Limit cycles are a renormalization group (RG) topology. When degrees of freedom are integrated out, the coupling constants flow periodically in a closed curve. The presence of limit cycles is restricted by the necessary condition of discrete scale invariance. A signature of discrete scale invariance and limit cycles is log-periodic behavior. The first part of this thesis is concerned with the study of limit cycles with the similarity renormalization group (SRG). Limit cycles are mainly investigated within conventional renormalization group frameworks, where degrees of freedom, which are larger than a given cutoff, are integrated out. In contrast, in the SRG potentials are unitarily transformed and thereby obtain a band-diagonal structure. The width of the band structure can be regarded as an effective cutoff. We investigate the appearance of limit cycles in the SRG evolution. Our aim is to extract signatures as well as the scaling factor of the limit cycle. We consider the 1/R{sup 2}-potential in a two-body system and a three-body system with large scattering lengths. Both systems display a limit cycle. Besides the frequently used kinetic energy generator we apply the exponential and the inverse generator. In the second part of this thesis, Limit Cycles at Finite Density, we examine the pole structure of the scattering amplitude for distinguishable fermions at zero temperature in the medium. Unequal masses and a filled Fermi sphere for each fermion species are considered. We focus on negative scattering lengths and the unitary limit. The properties of the three-body spectrum in the medium and implications for the phase structure of ultracold Fermi gases are discussed.

  19. Magnetic shielding of a limiter

    International Nuclear Information System (INIS)

    Brevnov, N.N.; Stepanov, S.B.; Khimchenko, L.N.; Matthews, G.F.; Goodal, D.H.J.

    1991-01-01

    Localization of plasma interaction with material surfaces in a separate chamber, from where the escape of impurities is hardly realized, i.e. application of magnetic divertors or pump limiters, is the main technique for reduction of the impurity content in a plasma. In this case, the production of a divertor configuration requires a considerable power consumption and results in a less effective utilization of the magnetic field volume. Utilization of a pump limiter, for example the ICL-type, under tokamak-reactor conditions would result in the extremely high and forbidden local heat loadings onto the limiter surface. Moreover, the magnetically-shielded pump limiter (MSL) was proposed to combine positive properties of the divertor and the pump limiter. The idea of magnetic shielding is to locate the winding with current inside the limiter head so that the field lines of the resultant magnetic field do not intercept the limiter surface. In this case the plasma flows around the limiter leading edges and penetrates into the space under the limiter. The shielding magnetic field can be directed either counter the toroidal field or counter the poloidal one of a tokamak, dependent on the concrete diagram of the device. Such a limiter has a number of advantages: -opportunity to control over the particle and impurity recycling without practical influence upon the plasma column geometry, - perturbation of a plasma column magnetic configuration from the side of such a limiter is less than that from the side of the divertor coils. The main deficiency is the necessity to locate active windings inside the discharge chamber. (author) 5 refs., 3 figs

  20. Force Limited Vibration Test of HESSI Imager

    Science.gov (United States)

    Amato, Deborah; Pankow, David; Thomsen, Knud

    2000-01-01

    The High Energy Solar Spectroscopic Imager (HESSI) is a solar x-ray and gamma-ray observatory scheduled for launch in November 2000. Vibration testing of the HESSI imager flight unit was performed in August 1999. The HESSI imager consists of a composite metering tube, two aluminum trays mounted to the tube on titanium flexure mounts, and nine modulation grids mounted on each tray. The vibration tests were acceleration controlled and force limited, in order to prevent overtesting. The force limited strategy reduced the shaker force and notched the acceleration at resonances. The test set-up, test levels, and results are presented. The development of the force limits is also discussed. The imager successfully survived the vibration testing.

  1. Dose limits to the eye lens

    International Nuclear Information System (INIS)

    Sion, N.

    2016-01-01

    Protecting the human body from the effects of ionizing radiation is essential to forestall stochastic effects and require placing limits on the effective dose. Dose limits on specific organs are also necessary to reduce the deterministic effects and tissue reactions. The standard for radiation protection was ISO 15382 (2002) which mainly dealt with beta radiation for nuclear power plant workers. Clearly an update is required to allow for new technology and the proliferative use of radiation in medical practices. There is a need for more explicit radiation monitoring to operators and staff. ICRP118 (International Commission on Radiological Protection), Ref. 1, evolved their recommendations to include eye lens doses as a follow on to their publication 103 and to focus on radiation exposures. It provides updated estimates of 'practical' threshold doses for tissue injury at the level of 1% incidence. This paper discusses the current status and the recommendation for a drastic reduction of the dose limit to the eye lens. (author)

  2. Determination and Interpretation of Characteristic Limits for Radioactivity Measurements: Decision Threshhold, Detection Limit and Limits of the Confidence Interval

    International Nuclear Information System (INIS)

    2017-01-01

    Since 2004, the environment programme of the IAEA has included activities aimed at developing a set of procedures for analytical measurements of radionuclides in food and the environment. Reliable, comparable and fit for purpose results are essential for any analytical measurement. Guidelines and national and international standards for laboratory practices to fulfil quality assurance requirements are extremely important when performing such measurements. The guidelines and standards should be comprehensive, clearly formulated and readily available to both the analyst and the customer. ISO 11929:2010 is the international standard on the determination of the characteristic limits (decision threshold, detection limit and limits of the confidence interval) for measuring ionizing radiation. For nuclear analytical laboratories involved in the measurement of radioactivity in food and the environment, robust determination of the characteristic limits of radioanalytical techniques is essential with regard to national and international regulations on permitted levels of radioactivity. However, characteristic limits defined in ISO 11929:2010 are complex, and the correct application of the standard in laboratories requires a full understanding of various concepts. This publication provides additional information to Member States in the understanding of the terminology, definitions and concepts in ISO 11929:2010, thus facilitating its implementation in Member State laboratories.

  3. Tachyons in the Galilean limit

    Energy Technology Data Exchange (ETDEWEB)

    Batlle, Carles [Departament de Matemàtiques and IOC, Universitat Politècnica de Catalunya, EPSEVG,Av. V. Balaguer 1, Vilanova i la Geltrú, E-08808 (Spain); Gomis, Joaquim [Departament de Física Quàntica i Astrofísica and Institut de Ciències del Cosmos (ICCUB),Universitat de Barcelona, Martí i Franquès 1, Barcelona, E-08028 (Spain); Mezincescu, Luca [Department of Physics, University of Miami,P.O. Box 248046, Coral Gables, FL, 33124 (United States); Townsend, Paul K. [Department of Applied Mathematics and Theoretical Physics, Centre for Mathematical Sciences,University of Cambridge, Wilberforce Road, Cambridge, CB3 0WA (United Kingdom)

    2017-04-20

    The Souriau massless Galilean particle of “colour” k and spin s is shown to be the Galilean limit of the Souriau tachyon of mass m=ik and spin s. We compare and contrast this result with the Galilean limit of the Nambu-Goto string and Green-Schwarz superstring.

  4. FUEL CASK IMPACT LIMITER VULNERABILITIES

    International Nuclear Information System (INIS)

    Leduc, D.; England, J.; Rothermel, R.

    2009-01-01

    Cylindrical fuel casks often have impact limiters surrounding just the ends of the cask shaft in a typical 'dumbbell' arrangement. The primary purpose of these impact limiters is to absorb energy to reduce loads on the cask structure during impacts associated with a severe accident. Impact limiters are also credited in many packages with protecting closure seals and maintaining lower peak temperatures during fire events. For this credit to be taken in safety analyses, the impact limiter attachment system must be shown to retain the impact limiter following Normal Conditions of Transport (NCT) and Hypothetical Accident Conditions (HAC) impacts. Large casks are often certified by analysis only because of the costs associated with testing. Therefore, some cask impact limiter attachment systems have not been tested in real impacts. A recent structural analysis of the T-3 Spent Fuel Containment Cask found problems with the design of the impact limiter attachment system. Assumptions in the original Safety Analysis for Packaging (SARP) concerning the loading in the attachment bolts were found to be inaccurate in certain drop orientations. This paper documents the lessons learned and their applicability to impact limiter attachment system designs

  5. Beam-limiting and radiation-limiting interlocks

    International Nuclear Information System (INIS)

    Macek, R.J.

    1996-01-01

    This paper reviews several aspects of beam-limiting and radiation- limiting interlocks used for personnel protection at high-intensity accelerators. It is based heavily on the experience at the Los Alamos Neutron Science Center (LANSCE) where instrumentation-based protection is used extensively. Topics include the need for ''active'' protection systems, system requirements, design criteria, and means of achieving and assessing acceptable reliability. The experience with several specific devices (ion chamber-based beam loss interlock, beam current limiter interlock, and neutron radiation interlock) designed and/or deployed to these requirements and criteria is evaluated

  6. Limits to magnetic resonance microscopy

    International Nuclear Information System (INIS)

    Glover, Paul; Mansfield, Peter

    2002-01-01

    The last quarter of the twentieth century saw the development of magnetic resonance imaging (MRI) grow from a laboratory demonstration to a multi-billion dollar worldwide industry. There is a clinical body scanner in almost every hospital of the developed nations. The field of magnetic resonance microscopy (MRM), after mostly being abandoned by researchers in the first decade of MRI, has become an established branch of the science. This paper reviews the development of MRM over the last decade with an emphasis on the current state of the art. The fundamental principles of imaging and signal detection are examined to determine the physical principles which limit the available resolution. The limits are discussed with reference to liquid, solid and gas phase microscopy. In each area, the novel approaches employed by researchers to push back the limits of resolution are discussed. Although the limits to resolution are well known, the developments and applications of MRM have not reached their limit. (author)

  7. LANSCE Beam Current Limiter (XL)

    International Nuclear Information System (INIS)

    Gallegos, F.R.; Hall, M.J.

    1997-01-01

    The Radiation Security System (RSS) at the Los Alamos Neutron Science Center (LANSCE) is an engineered safety system that provides personnel protection from prompt radiation due to accelerated proton beams. The Beam Current Limiter (XL), as an active component of the RSS, limits the maximum average current in a beamline, thus the current available for a beam spill accident. Exceeding the pre-set limit initiates action by the RSS to mitigate the hazard (insertion of beam stoppers in the low energy beam transport). The beam limiter is an electrically isolated, toroidal transformer and associated electronics. The device was designed to continuously monitor beamline currents independent of any external timing. Fail-safe operation was a prime consideration in its development. Fail-safe operation is defined as functioning as intended (due to redundant circuitry), functioning with a more sensitive fault threshold, or generating a fault condition. This report describes the design philosophy, hardware, implementation, operation, and limitations of the device

  8. The historical development of radiation protection limits

    International Nuclear Information System (INIS)

    Schuettmann, W.

    1976-01-01

    The present internationally largely corresponding radiation protection limits are based on recommendations given by the ICRP in 1965. In order to better understand the underlying concepts, a historical sketch of the development is presented including actual discussions of trends to be excepted. Although exposure of healthy individuals by man-made sources up to these maximum levels is legally permissible, it should be emphasized again and again that any unavoidable exposure must be justified by the need for its associated cause. (author)

  9. Tokamak plasma interaction with limiters

    International Nuclear Information System (INIS)

    Pitcher, C.S.

    1987-11-01

    The importance of plasma purity is first discussed in terms of the general requirements of controlled thermonuclear fusion. The tokamak approach to fusion and its inherent problem of plasma contamination are introduced. A main source of impurities is due to the bombardment of the limiter by energetic particles and thus the three main aspects of the plasma-limiter interaction are reviewed, boundary plasma conditions, fuelling/recycling and impurity production. The experiments, carried out on the DITE tokamak at Culham Laboratory, UK, investigated these three topics and the results are compared with predicted behaviour; new physical phenomena are presented in all three areas. Simple one-dimensional fluid equations are found to adequately describe the SOL plasma, except in regard to the pre-sheath electric field and ambipolarity; that is, the electric field adjacent to the limiter surface appears to be weak and the associated plasma flow can be non-ambipolar. Recycling of fuel particles from the limiter is observed to be near unity at all times. The break-up behaviour of recycled and gas puffed D 2 molecules is dependent on the electron temperature, as expected. Impurity production at the limiter is chemical erosion of graphite being negligible. Deposition of limiter and wall-produced impurities is found on the limiter. The spatial distributions of impurities released from the limiter are observed and are in good agreement with a sputtered atom transport code. Finally, preliminary experiments on the transport of impurity ions along field lines away from the limiter have been performed and compared with simple analytic theory. The results suggest that the pre-sheath electric field in the SOL is much weaker than the simple fluid model would predict

  10. Bases for establishing radiation exposure limits

    International Nuclear Information System (INIS)

    Pochin, E.E.

    1977-01-01

    It is an essential requirement of good radiation protection that all unnecessary exposure of people should be avoided and that any necessary exposure, whether of workers or of members of the general public, should be minimised. It is, however, an additional requirement that such necessary exposures should not exceed certain stated limits. These principles are based on the possibility that even the smallest exposures may involve some risk of harm, that any risk of harm should be justifiable by the circumstances necessitating it, and that risk should always be limited to an appropriately low level. The bases for establishing exposure limits must therefore involve an assessment of the risk involved in any form of radiation exposure, and an opinion as to the degree of safety that should be ensured in circumstances which necessitate any occupational or public exposure to radiation. There is increasing quantitative evidence on the frequency on which harm, and particularly the induction of malignancies, may be caused in people exposed to radiation at high doses; and somewhat clearer bases than previously for inferring the possible frequencies at low doses. It is therefore easier to assess the degree of safety ensured by restricting radiation exposure to particular levels. The degree of safety which should be regarded as appropriate in different circumstances remains a matter for review, but suggestions are made as to levels which would be advocated by informed opinion, and the exposure limits which would correspond to these. It is clear also that a comparable degree of safety should be ensured whether the radiation exposure involves the whole body more of less uniformly, or individual tissues or organs selectively. Increasing epidemiological evidence is available on the relative sensitivity to radiation induction of malignancies in a number of organs, and to the apparently much lower sensitivity of other organs; and experimental evidence in animals allows a comparable

  11. Sea-land limits: a case study

    Directory of Open Access Journals (Sweden)

    Afranio R. de Mesquita

    2011-12-01

    Full Text Available The limits between sea and land were estimated at "Pulso" beach located in the Southeastern Brazilian shelf (φ = 23°33/17.4886"S; Λ = 045° 13'13.0504"W - WGS84, between the island of São Sebastião and the city of Ubatuba, SP, Brazil. The relative sea level of the year 1831 at "Pulso" beach, as per Brazilian law Number 9760 dated from 1946, was estimated and materialized. The retro-estimation allowed the demarcation of the Legal Sea-Land Limits at "Pulso" beach as per the terms of the law. The accuracy of the procedure for the transference of the long-term sea level from the research station of Ubatuba to "Pulso" beach was assessed by parallel work of geometrical leveling referred to the IBGE (Brazilian Institute of Geography and Statistics geodetic network. The motivation, the hypotheses (Brest, Cananeia and IPCC and the methods here used are described, together with a short history of the Legal Sea-Land Limits. The results indicated that the legal Sea-Land Limits at "Pulso" beach are well within the beach area. They were determined as per law 9760, and there is the need to reactivate the national network of sea level gauge.Os limites entre mar e terra foram estimados na praia chamada Pulso, localizada na costa sudeste do Brasil (φ = 23°33'17, 4886"S; Λ = 045°13'13, 0504"W entre a Ilha de São Sebastião e a cidade de Ubatuba, no Estado de São Paulo, SP, Brasil. O nível relativo do mar do ano de 1831 na praia do Pulso, ou "Praia do Pulso" (PP, foi estimado e materializado, de acordo com a Lei brasileira Número 9760 de 1946. A acurácia do procedimento foi acompanhada por trabalho paralelo de nivelamento geométrico referido ao sistema nacional de geodésia do IBGE (Instituto Brasileiro de Geografia e Estatística. A motivação, as hipóteses (Brest, Cananeia e IPCC e os métodos utilizados são descritos, acompanhados por um breve histórico dos "Terrenos de Marinha". Os resultados indicaram que os limites em (PP estão bem dentro

  12. The Limits of Exercise Physiology

    DEFF Research Database (Denmark)

    Gabriel, Brendan M; Zierath, Juleen R

    2017-01-01

    Many of the established positive health benefits of exercise have been documented by historical discoveries in the field of exercise physiology. These investigations often assess limits: the limits of performance, or the limits of exercise-induced health benefits. Indeed, several key findings have...... been informed by studying highly trained athletes, in addition to healthy or unhealthy people. Recent progress has been made in regard to skeletal muscle metabolism and personalized exercise regimes. In this perspective, we review some of the historical milestones of exercise physiology, discuss how...

  13. Information Processing and Limited Liability

    OpenAIRE

    Bartosz Mackowiak; Mirko Wiederholt

    2012-01-01

    Decision-makers often face limited liability and thus know that their loss will be bounded. We study how limited liability affects the behavior of an agent who chooses how much information to acquire and process in order to take a good decision. We find that an agent facing limited liability processes less information than an agent with unlimited liability. The informational gap between the two agents is larger in bad times than in good times and when information is more costly to process.

  14. Limited Releases of Krsko NPP

    International Nuclear Information System (INIS)

    Breznik, B.; Kovac, A.

    2001-01-01

    Full text: Krsko Nuclear Power Plant is about 700 MW Pressurised Water Reactor plant located in Slovenia close to the border with Croatia. The authorised limit for the radioactive releases is basically set to 50 μSv effective dose per year to the members of the public. There is also additional limitation of total activities released in a year and concentration. The poster presents the effluents of the year 2000 and evaluated dose referring to the limits and to the natural and other sources of radiation around the plant. (author)

  15. Nuclear Structure at the Limits

    International Nuclear Information System (INIS)

    Nazarewicz, W.

    1998-01-01

    One of the frontiers of todays nuclear science is the journey to the limits of atomic charge and nuclear mass, of neutron-to-proton ratio, and of angular momentum. The tour to the limits is not only a quest for new, exciting phenomena, but the new data are expected, as well, to bring qualitatively new information about the fundamental properties of the nucleonic many-body system, the nature of the nuclear interaction, and nucleonic correlations at various energy-distance scales. In this series of lectures, current developments in nuclear structure at the limits are discussed from a theoretical perspective, mainly concentrating on medium-mass and heavy nuclei

  16. Biased limiter experiments on text

    International Nuclear Information System (INIS)

    Phillips, P.E.; Wootton, A.J.; Rowan, W.L.; Ritz, C.P.; Rhodes, T.L.; Bengtson, R.D.; Hodge, W.L.; Durst, R.D.; McCool, S.C.; Richards, B.; Gentle, K.W.; Schoch, P.; Forster, J.C.; Hickok, R.L.; Evans, T.E.

    1987-01-01

    Experiments using an electrically biased limiter have been performed on the Texas Experimental Tokamak (TEXT). A small movable limiter is inserted past the main poloidal ring limiter (which is electrically connected to the vacuum vessel) and biased at V Lim with respect to it. The floating potential, plasma potential and shear layer position can be controlled. With vertical strokeV Lim vertical stroke ≥ 50 V the plasma density increases. For V Lim Lim > 0 the results obtained are inconclusive. Variation of V Lim changes the electrostatic turbulence which may explain the observed total flux changes. (orig.)

  17. Food irradiation: advantages and limitations

    International Nuclear Information System (INIS)

    Hernandes, N.K.; Vital, H. de C.; Sabaa-Srur, A.U.O.

    2003-01-01

    Food irradiation is a physical method of processing food (e.g. freezing, canning). It has been thoroughly researched over the last four decades and is recognized as a safe and wholesome method. It has the potential both of disinfesting dried food to reduce storage losses and disinfesting fruits and vegetables to meet quarantine requirements for export trade. Low doses of irradiation inhibit spoilage losses due to sprouting of root and tuber crops. Food- borne diseases due to contamination by pathogenic microorganisms and parasites of meat, poultry, fish, fishery products and spices are on the increase. Irradiation of these solid foods can decontaminate them of pathogenic organisms and thus provide safe food to the consumer. Irradiation can successfully replace the fumigation treatment of cocoa beans and coffee beans and disinfest dried fish, dates, dried fruits, etc. One of the most important advantages of food irradiation processing is that it is a coldprocess which does not significantly alter physico-chemical characters of the treated product. It can be applied to food after its final packaging. Similar to other physical processes of food processing, (e.g. canning, freezing), irradiation is a capital intensive process. Thus, adequate product volume must be made available in order to maximize the use of the facility and minimize the unit cost of treatment. Lack of harmonization of regulations among the countries which have approved irradiated foods hampers the introduction of this technique for international trade. Action at the international level has to be taken in order to remedy this situation. One of the important limitations of food irradiation processing is its slow acceptance by consumers, due inter alia to a perceived association with radioactivity. The food industry tends to be reluctant to use the technology in view of uncertainties regarding consumer acceptance of treated foods. Several market testing and consumer acceptance studies have been carried

  18. Superconducting dc fault current limiter

    International Nuclear Information System (INIS)

    Cointe, Y.

    2007-12-01

    Within the framework of the electric power market liberalization, DC networks have many interests compared to alternative ones, but their protections need to use new systems. Superconducting fault current limiters enable by an overstepping of the critical current to limit the fault current to a preset value, lower than the theoretical short-circuit current. For these applications, coated conductors offer excellent opportunities. We worked on the implementation of these materials and built a test bench. We carried out limiting experiments to estimate the quench homogeneity at various short-circuit parameters. An important point is the temperature measurement by deposited sensors on the ribbon, results are in good correlation with the theoretical models. Improved quench behaviours for temperatures close to the critical temperature have been confirmed. Our results enable to better understand the limitation mechanisms of coated conductors. (author)

  19. Guidelines for setting speed limits

    CSIR Research Space (South Africa)

    Wium, DJW

    1986-02-01

    Full Text Available , parking and loading manoeuvres, access to bounding properties, intersections, width of road without central median and clear roadside area. The method should result in greater uniformity in speed limits for similar circumstances as set by different...

  20. The Limits to Giving Back

    Directory of Open Access Journals (Sweden)

    Jade S. Sasser

    2014-07-01

    Full Text Available In this thematic section, authors consider the limitations on giving back that they faced in field research, or saw others face. For some authors, their attempts at giving back were severely limited by the scope of their projects, or their understandings of local cultures or histories. For others, very specific circumstances and historical interventions of foreigners in certain places can limit how and to what extent a researcher is able to have a reciprocal relationship with the participating community. Some authors, by virtue of their lesser positions of power relative to those that they were studying, simply decided not to give back to those communities. In each article it becomes apparent that how and in what ways people give back is unique (and limited both to their personal values and the contexts in which they do research.