Parametric Criticality Safety Calculations for Arrays of TRU Waste Containers

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

Gough, Sean T.

The Nuclear Criticality Safety Division (NCSD) has performed criticality safety calculations for finite and infinite arrays of transuranic (TRU) waste containers. The results of these analyses may be applied in any technical area onsite (e.g., TA-54, TA-55, etc.), as long as the assumptions herein are met. These calculations are designed to update the existing reference calculations for waste arrays documented in Reference 1, in order to meet current guidance on calculational methodology.

Additional nuclear criticality safety calculations for small-diameter containers

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

Hone, M.J.

This report documents additional criticality safety analysis calculations for small diameter containers, which were originally documented in Reference 1. The results in Reference 1 indicated that some of the small diameter containers did not meet the criteria established for criticality safety at the Portsmouth facility (K{sub eff} +2{sigma}<.95) when modeled under various contingency assumptions of reflection and moderation. The calculations performed in this report reexamine those cases which did not meet the criticality safety criteria. In some cases, unnecessary conservatism is removed, and in other cases mass or assay limits are established for use with the respective containers.

Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals

NASA Astrophysics Data System (ADS)

Lee, Kyuho; Yu, Jaejun; Morikawa, Yoshitada

2007-01-01

Localized pseudoatomic orbitals (PAOs) are mainly optimized and tested for the strong chemical bonds within molecules and solids with their proven accuracy and efficiency, but are prone to significant basis set superposition error (BSSE) for weakly interacting systems. Here we test the accuracy of PAO basis in comparison with the BSSE-free plane-wave basis for the physisorption of pentacene molecule on Au (001) by calculating the binding energy, adsorption height, and energy level alignment. We show that both the large cutoff radius for localized PAOs and the counter-poise correction for BSSE are necessary to obtain well-converged physical properties. Thereby obtained results are as accurate as the plane-wave basis results. The comparison with experiment is given as well.

An efficient basis set representation for calculating electrons in molecules

DOE PAGES

Jones, Jeremiah R.; Rouet, Francois -Henry; Lawler, Keith V.; ...

2016-04-27

The method of McCurdy, Baertschy, and Rescigno, is generalised to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. Themore » calculation of contracted two-electron matrix elements among orbitals requires only O( Nlog (N)) multiplication operations, not O( N 4), where N is the number of basis functions; N = n 3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionisation potentials are reported for 1- (He +, H + 2), 2- (H 2, He), 10- (CH 4), and 56-electron (C 8H 8) systems.« less

Teaching Safety: Using Mole Calculations To Teach Aspects of Safety in Post-16 Chemistry.

ERIC Educational Resources Information Center

Borrows, Peter; Vincent, Ray; Cochrane, Allen

1998-01-01

Recommends beginning certain chemistry courses with revision and consolidation of mole calculations. Argues that by choosing examples related to health and safety, mole calculations can be made less academic while raising student awareness of important issues. (DDR)

Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets.

PubMed

Friese, Daniel H; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth

2015-10-13

We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree-Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence.

Shadow poles in coupled-channel problems calculated with the Berggren basis

NASA Astrophysics Data System (ADS)

Id Betan, R. M.; Kruppa, A. T.; Vertse, T.

2018-02-01

Background: In coupled-channels models the poles of the scattering S matrix are located on different Riemann sheets. Physical observables are affected mainly by poles closest to the physical region but sometimes shadow poles have considerable effect too. Purpose: The purpose of this paper is to show that in coupled-channels problems all poles of the S matrix can be located by an expansion in terms of a properly constructed complex-energy basis. Method: The Berggren basis is used for expanding the coupled-channels solutions. Results: The locations of the poles of the S matrix for the Cox potential, constructed for coupled-channels problems, were numerically calculated and compared with the exact ones. In a nuclear physics application the Jπ=3 /2+ resonant poles of 5He were calculated in a phenomenological two-channel model. The properties of both the normal and shadow resonances agree with previous findings. Conclusions: We have shown that, with an appropriately chosen Berggren basis, all poles of the S matrix including the shadow poles can be determined. We have found that the shadow pole of 5He migrates between Riemann sheets if the coupling strength is varied.

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

NASA Astrophysics Data System (ADS)

Chmela, Jiří; Harding, Michael E.

2018-06-01

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

DARHT: INTEGRATION OF AUTHORIZATION BASIS REQUIREMENTS AND WORKER SAFETY

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

D. A. MC CLURE; C. A. NELSON; R. L. BOUDRIE

2001-04-01

This document describes the results of consensus agreements reached by the DARHT Safety Planning Team during the development of the update of the DARHT Safety Analysis Document (SAD). The SAD is one of the Authorization Basis (AB) Documents required by the Department prior to granting approval to operate the DARHT Facility. The DARHT Safety Planning Team is lead by Mr. Joel A. Baca of the Department of Energy Albuquerque Operations Office (DOE/AL). Team membership is drawn from the Department of Energy Albuquerque Operations Office, the Department of Energy Los Alamos Area Office (DOE/LAAO), and several divisions of the Los Alamosmore » National Laboratory. Revision 1 of the DARHT SAD had been written as part of the process for gaining approval to operate the Phase 1 (First Axis) Accelerator. Early in the planning stage for the required update of the SAD for the approval to operate both Phase 1 and Phase 2 (First Axis and Second Axis) DARHT Accelerator, it was discovered that a conflict existed between the Laboratory approach to describing the management of facility and worker safety.« less

Nuclear criticality safety calculational analysis for small-diameter containers

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

LeTellier, M.S.; Smallwood, D.J.; Henkel, J.A.

This report documents calculations performed to establish a technical basis for the nuclear criticality safety of favorable geometry containers, sometimes referred to as 5-inch containers, in use at the Portsmouth Gaseous Diffusion Plant. A list of containers currently used in the plant is shown in Table 1.0-1. These containers are currently used throughout the plant with no mass limits. The use of containers with geometries or material types other than those addressed in this evaluation must be bounded by this analysis or have an additional analysis performed. The following five basic container geometries were modeled and bound all container geometriesmore » in Table 1.0-1: (1) 4.32-inch-diameter by 50-inch-high polyethylene bottle; (2) 5.0-inch-diameter by 24-inch-high polyethylene bottle; (3) 5.25-inch-diameter by 24-inch-high steel can ({open_quotes}F-can{close_quotes}); (4) 5.25-inch-diameter by 15-inch-high steel can ({open_quotes}Z-can{close_quotes}); and (5) 5.0-inch-diameter by 9-inch-high polybottle ({open_quotes}CO-4{close_quotes}). Each container type is evaluated using five basic reflection and interaction models that include single containers and multiple containers in normal and in credible abnormal conditions. The uranium materials evaluated are UO{sub 2}F{sub 2}+H{sub 2}O and UF{sub 4}+oil materials at 100% and 10% enrichments and U{sub 3}O{sub 8}, and H{sub 2}O at 100% enrichment. The design basis safe criticality limit for the Portsmouth facility is k{sub eff} + 2{sigma} < 0.95. The KENO study results may be used as the basis for evaluating general use of these containers in the plant.« less

Discussion on the Criterion for the Safety Certification Basis Compilation - Brazilian Space Program Case

NASA Astrophysics Data System (ADS)

Niwa, M.; Alves, N. C.; Caetano, A. O.; Andrade, N. S. O.

2012-01-01

The recent advent of the commercial launch and re- entry activities, for promoting the expansion of human access to space for tourism and hypersonic travel, in the already complex ambience of the global space activities, brought additional difficulties over the development of a harmonized framework of international safety rules. In the present work, with the purpose of providing some complementary elements for global safety rule development, the certification-related activities conducted in the Brazilian space program are depicted and discussed, focusing mainly on the criterion for certification basis compilation. The results suggest that the composition of a certification basis with the preferential use of internationally-recognized standards, as is the case of ISO standards, can be a first step toward the development of an international safety regulation for commercial space activities.

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

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

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe

2016-07-28

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 producesmore » <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.« less

Materials Safety Data Sheets: the basis for control of toxic chemicals

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

Ketchen, E.E.; Porter, W.E.

1979-09-01

The Material Safety Data Sheets contained in this volume are the basis for the Toxic Chemical Control Program developed by the Industrial Hygiene Department, Health Division, ORNL. The three volumes are the update and expansion of ORNL/TM-5721 and ORNL/TM-5722 Material Safety Data Sheets: The Basis for Control of Toxic Chemicals, Volume I and Volume II. As such, they are a valuable adjunct to the data cards issued with specific chemicals. The chemicals are identified by name, stores catalog number where appropriate, and sequence numbers from the NIOSH Registry of Toxic Effects of Chemical Substances, 1977 Edition, if available. The datamore » sheets were developed and compiled to aid in apprising the employees of hazards peculiar to the handling and/or use of specific toxic chemicals. Space limitation necessitate the use of descriptive medical terms and toxicological abbreviations. A glossary and an abbreviation list were developed to define some of those sometimes unfamiliar terms and abbreviations. The page numbers are keyed to the catalog number in the chemical stores at ORNL.« less

Materials Safety Data Sheets: the basis for control of toxic chemicals

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

Ketchen, E.E.; Porter, W.E.

The Material Safety Data Sheets contained in this volume are the basis for the Toxic Chemical Control Program developed by the Industrial Hygiene Department, Health Division, ORNL. The three volumes are the update and expansion of ORNL/TM-5721 and ORNL/TM-5722 Material Safety Data Sheets: The Basis for Control of Toxic Chemicals, Volume I and Volume II. As such, they are a valuable adjunct to the data cards issued with specific chemicals. The chemicals are identified by name, stores catalog number where appropriate, and sequence numbers from the NIOSH Registry of Toxic Effects of Chemical Substances, 1977 Edition, if available. The datamore » sheets were developed and compiled to aid in apprising the employees of hazards peculiar to the handling and/or use of specific toxic chemicals. Space limitation necessitate the use of descriptive medical terms and toxicological abbreviations. A glossary and an abbreviation list were developed to define some of those sometimes unfamiliar terms and abbreviations. The page numbers are keyed to the catalog number in the chemical stores at ORNL.« less

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

NASA Astrophysics Data System (ADS)

Røeggen, Inge; Gao, Bin

2018-04-01

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

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

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

Sorella, S., E-mail: sorella@sissa.it; Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr

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 wavemore » 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.« less

Comparison of different eigensolvers for calculating vibrational spectra using low-rank, sum-of-product basis functions

NASA Astrophysics Data System (ADS)

Leclerc, Arnaud; Thomas, Phillip S.; Carrington, Tucker

2017-08-01

Vibrational spectra and wavefunctions of polyatomic molecules can be calculated at low memory cost using low-rank sum-of-product (SOP) decompositions to represent basis functions generated using an iterative eigensolver. Using a SOP tensor format does not determine the iterative eigensolver. The choice of the interative eigensolver is limited by the need to restrict the rank of the SOP basis functions at every stage of the calculation. We have adapted, implemented and compared different reduced-rank algorithms based on standard iterative methods (block-Davidson algorithm, Chebyshev iteration) to calculate vibrational energy levels and wavefunctions of the 12-dimensional acetonitrile molecule. The effect of using low-rank SOP basis functions on the different methods is analysed and the numerical results are compared with those obtained with the reduced rank block power method. Relative merits of the different algorithms are presented, showing that the advantage of using a more sophisticated method, although mitigated by the use of reduced-rank SOP functions, is noticeable in terms of CPU time.

Scaled Quantum Mechanical scale factors for vibrational calculations using alternate polarized and augmented basis sets with the B3LYP density functional calculation model

NASA Astrophysics Data System (ADS)

Legler, C. R.; Brown, N. R.; Dunbar, R. A.; Harness, M. D.; Nguyen, K.; Oyewole, O.; Collier, W. B.

2015-06-01

The Scaled Quantum Mechanical (SQM) method of scaling calculated force constants to predict theoretically calculated vibrational frequencies is expanded to include a broad array of polarized and augmented basis sets based on the split valence 6-31G and 6-311G basis sets with the B3LYP density functional. Pulay's original choice of a single polarized 6-31G(d) basis coupled with a B3LYP functional remains the most computationally economical choice for scaled frequency calculations. But it can be improved upon with additional polarization functions and added diffuse functions for complex molecular systems. The new scale factors for the B3LYP density functional and the 6-31G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6-311G(d,p), 6-311G+(d,p), 6-311G++(d,p), 6-311G(2d,p), 6-311G++(2d,p), 6-311G++(df,p) basis sets are shown. The double d polarized models did not perform as well and the source of the decreased accuracy was investigated. An alternate system of generating internal coordinates that uses the out-of plane wagging coordinate whenever it is possible; makes vibrational assignments via potential energy distributions more meaningful. Automated software to produce SQM scaled vibrational calculations from different molecular orbital packages is presented.

Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices.

PubMed

Leclerc, Arnaud; Carrington, Tucker

2014-05-07

We propose an iterative method for computing vibrational spectra that significantly reduces the memory cost of calculations. It uses a direct product primitive basis, but does not require storing vectors with as many components as there are product basis functions. Wavefunctions are represented in a basis each of whose functions is a sum of products (SOP) and the factorizable structure of the Hamiltonian is exploited. If the factors of the SOP basis functions are properly chosen, wavefunctions are linear combinations of a small number of SOP basis functions. The SOP basis functions are generated using a shifted block power method. The factors are refined with a rank reduction algorithm to cap the number of terms in a SOP basis function. The ideas are tested on a 20-D model Hamiltonian and a realistic CH3CN (12 dimensional) potential. For the 20-D problem, to use a standard direct product iterative approach one would need to store vectors with about 10(20) components and would hence require about 8 × 10(11) GB. With the approach of this paper only 1 GB of memory is necessary. Results for CH3CN agree well with those of a previous calculation on the same potential.

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

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

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 H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

ERIC Educational Resources Information Center

Bowen, J. Philip; Sorensen, Jennifer B.; Kirschner, Karl N.

2007-01-01

The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.

The application of midbond basis sets in efficient and accurate ab initio calculations on electron-deficient systems

NASA Astrophysics Data System (ADS)

Choi, Chu Hwan

2002-09-01

Ab initio chemistry has shown great promise in reproducing experimental results and in its predictive power. The many complicated computational models and methods seem impenetrable to an inexperienced scientist, and the reliability of the results is not easily interpreted. The application of midbond orbitals is used to determine a general method for use in calculating weak intermolecular interactions, especially those involving electron-deficient systems. Using the criteria of consistency, flexibility, accuracy and efficiency we propose a supermolecular method of calculation using the full counterpoise (CP) method of Boys and Bernardi, coupled with Moller-Plesset (MP) perturbation theory as an efficient electron-correlative method. We also advocate the use of the highly efficient and reliable correlation-consistent polarized valence basis sets of Dunning. To these basis sets, we add a general set of midbond orbitals and demonstrate greatly enhanced efficiency in the calculation. The H2-H2 dimer is taken as a benchmark test case for our method, and details of the computation are elaborated. Our method reproduces with great accuracy the dissociation energies of other previous theoretical studies. The added efficiency of extending the basis sets with conventional means is compared with the performance of our midbond-extended basis sets. The improvement found with midbond functions is notably superior in every case tested. Finally, a novel application of midbond functions to the BH5 complex is presented. The system is an unusual van der Waals complex. The interaction potential curves are presented for several standard basis sets and midbond-enhanced basis sets, as well as for two popular, alternative correlation methods. We report that MP theory appears to be superior to coupled-cluster (CC) in speed, while it is more stable than B3LYP, a widely-used density functional theory (DFT). Application of our general method yields excellent results for the midbond basis sets

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

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

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

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–Feynmanmore » 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.« less

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

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

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–Feynmanmore » 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. Sin ce 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 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

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

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

Zhang, Gaigong; Lin, Lin; Hu, Wei

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–Feynmanmore » 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. Sin ce 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 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

NASA Astrophysics Data System (ADS)

Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui

2017-11-01

Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

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

NASA Astrophysics Data System (ADS)

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

2012-11-01

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

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

PubMed

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

Shielding calculation and criticality safety analysis of spent fuel transportation cask in research reactors.

PubMed

Mohammadi, A; Hassanzadeh, M; Gharib, M

2016-02-01

In this study, shielding calculation and criticality safety analysis were carried out for general material testing reactor (MTR) research reactors interim storage and relevant transportation cask. During these processes, three major terms were considered: source term, shielding, and criticality calculations. The Monte Carlo transport code MCNP5 was used for shielding calculation and criticality safety analysis and ORIGEN2.1 code for source term calculation. According to the results obtained, a cylindrical cask with body, top, and bottom thicknesses of 18, 13, and 13 cm, respectively, was accepted as the dual-purpose cask. Furthermore, it is shown that the total dose rates are below the normal transport criteria that meet the standards specified. Copyright © 2015 Elsevier Ltd. All rights reserved.

Coupled-cluster based basis sets for valence correlation calculations

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

Claudino, Daniel; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu; Gargano, Ricardo

Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These newmore » sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via 〈r{sup n}〉 (−3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within “chemical accuracy” of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.« less

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

PubMed

Celeste, Ricardo; Maringolo, Milena P; Comar, Moacyr; Viana, Rommel B; Guimarães, Amanda R; Haiduke, Roberto L A; da Silva, Albérico B F

2015-10-01

Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations.

General contraction of Gaussian basis sets. II - Atomic natural orbitals and the calculation of atomic and molecular properties

NASA Technical Reports Server (NTRS)

Almlof, Jan; Taylor, Peter R.

1990-01-01

A recently proposed scheme for using natural orbitals from atomic configuration interaction wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outermost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital sets.

Authorization basis supporting documentation for plutonium finishing plant

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

King, J.P., Fluor Daniel Hanford

1997-03-05

The identification and definition of the authorization basis for the Plutonium Finishing Plant (PFP) facility and operations are essential for compliance to DOE Order 5480.21, Unreviewed Safety Questions. The authorization basis, as defined in the Order, consists of those aspects of the facility design basis, i.e., the structures, systems and components (SSCS) and the operational requirements that are considered to be important to the safety of operations and are relied upon by DOE to authorize operation of the facility. These facility design features and their function in various accident scenarios are described in WHC-SD-CP-SAR-021, Plutonium Finishing Plant Final Safety Analysismore » Report (FSAR), Chapter 9, `Accident Analysis.` Figure 1 depicts the relationship of the Authorization Basis to its components and other information contained in safety documentation supporting the Authorization Basis. The PFP SSCs that are important to safety, collectively referred to as the `Safety Envelope` are discussed in various chapters of the FSAR and in WHC-SD-CP-OSR-010, Plutonium Finishing Plant Operational Safety Requirements. Other documents such as Criticality Safety Evaluation Reports (CSERS) address and support some portions of the Authorization Basis and Safety Envelope.« less

Equivalent Safety Basis for Evaluation of On-Site Packages for US DOE Facilities

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

Smith, A.C.

Packages for transport of radioactive material within the boundaries of a Department of Energy facility (on-site) must conform to the requirements for packages shipped in normal commerce, or must provide equivalent safety. Equivalence is achieved if the frequency of severe on-site accidents, which could result in a release of radioactive material, is less than or equal to the frequency of Beyond-HAC accidents for packages in commerce. This is shown to be achieved it the rate of on-site accident is 22 per 100 MVM or lower. For equivalence to Normal Conditions of Transport, for on-site packages, appropriate, defensible Design Basis Conditionsmore » can be established and the ability of the package to meet the reduced requirements shown in the On-site Safety Assessment.« less

14 CFR 60.37 - FSTD qualification on the basis of a Bilateral Aviation Safety Agreement (BASA).

Code of Federal Regulations, 2013 CFR

2013-01-01

... 14 Aeronautics and Space 2 2013-01-01 2013-01-01 false FSTD qualification on the basis of a Bilateral Aviation Safety Agreement (BASA). 60.37 Section 60.37 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION (CONTINUED) AIRMEN FLIGHT SIMULATION TRAINING DEVICE INITIAL AND...

14 CFR 60.37 - FSTD qualification on the basis of a Bilateral Aviation Safety Agreement (BASA).

Code of Federal Regulations, 2012 CFR

2012-01-01

... 14 Aeronautics and Space 2 2012-01-01 2012-01-01 false FSTD qualification on the basis of a Bilateral Aviation Safety Agreement (BASA). 60.37 Section 60.37 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION (CONTINUED) AIRMEN FLIGHT SIMULATION TRAINING DEVICE INITIAL AND...

14 CFR 60.37 - FSTD qualification on the basis of a Bilateral Aviation Safety Agreement (BASA).

Code of Federal Regulations, 2010 CFR

2010-01-01

... 14 Aeronautics and Space 2 2010-01-01 2010-01-01 false FSTD qualification on the basis of a Bilateral Aviation Safety Agreement (BASA). 60.37 Section 60.37 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION (CONTINUED) AIRMEN FLIGHT SIMULATION TRAINING DEVICE INITIAL AND...

14 CFR 60.37 - FSTD qualification on the basis of a Bilateral Aviation Safety Agreement (BASA).

Code of Federal Regulations, 2014 CFR

2014-01-01

... 14 Aeronautics and Space 2 2014-01-01 2014-01-01 false FSTD qualification on the basis of a Bilateral Aviation Safety Agreement (BASA). 60.37 Section 60.37 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION (CONTINUED) AIRMEN FLIGHT SIMULATION TRAINING DEVICE INITIAL AND...

14 CFR 60.37 - FSTD qualification on the basis of a Bilateral Aviation Safety Agreement (BASA).

Code of Federal Regulations, 2011 CFR

2011-01-01

... 14 Aeronautics and Space 2 2011-01-01 2011-01-01 false FSTD qualification on the basis of a Bilateral Aviation Safety Agreement (BASA). 60.37 Section 60.37 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION (CONTINUED) AIRMEN FLIGHT SIMULATION TRAINING DEVICE INITIAL AND...

Achieving accuracy in first-principles calculations for EOS: basis completeness at high temperatures

NASA Astrophysics Data System (ADS)

Wills, John; Mattsson, Ann

2013-06-01

First-principles electronic structure calculations can provide EOS data in regimes of pressure and temperature where accurate experimental data is difficult or impossible to obtain. This lack, however, also precludes validation of calculations in those regimes. Factors that influence the accuracy of first-principles data include (1) theoretical approximations and (2) computational approximations used in implementing and solving the underlying equations. In the first category are the approximate exchange/correlation functionals and approximate wave equations approximating the Dirac equation; in the second are basis completeness, series convergence, and truncation errors. We are using two rather different electronic structure methods (VASP and RSPt) to make definitive the requirements for accuracy of the second type, common to both. In this talk, we discuss requirements for converged calculation at high temperature and moderated pressure. At convergence we show that both methods give identical results. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

A Mathematical Basis for the Safety Analysis of Conflict Prevention Algorithms

NASA Technical Reports Server (NTRS)

Maddalon, Jeffrey M.; Butler, Ricky W.; Munoz, Cesar A.; Dowek, Gilles

2009-01-01

In air traffic management systems, a conflict prevention system examines the traffic and provides ranges of guidance maneuvers that avoid conflicts. This guidance takes the form of ranges of track angles, vertical speeds, or ground speeds. These ranges may be assembled into prevention bands: maneuvers that should not be taken. Unlike conflict resolution systems, which presume that the aircraft already has a conflict, conflict prevention systems show conflicts for all maneuvers. Without conflict prevention information, a pilot might perform a maneuver that causes a near-term conflict. Because near-term conflicts can lead to safety concerns, strong verification of correct operation is required. This paper presents a mathematical framework to analyze the correctness of algorithms that produce conflict prevention information. This paper examines multiple mathematical approaches: iterative, vector algebraic, and trigonometric. The correctness theories are structured first to analyze conflict prevention information for all aircraft. Next, these theories are augmented to consider aircraft which will create a conflict within a given lookahead time. Certain key functions for a candidate algorithm, which satisfy this mathematical basis are presented; however, the proof that a full algorithm using these functions completely satisfies the definition of safety is not provided.

General contraction of Gaussian basis sets. Part 2: Atomic natural orbitals and the calculation of atomic and molecular properties

NASA Technical Reports Server (NTRS)

Almloef, Jan; Taylor, Peter R.

1989-01-01

A recently proposed scheme for using natural orbitals from atomic configuration interaction (CI) wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outmost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital (ANO) sets.

16 CFR 1203.30 - Purpose, basis, and scope.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 1203.30 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION CONSUMER PRODUCT SAFETY ACT REGULATIONS SAFETY STANDARD FOR BICYCLE HELMETS Certification § 1203.30 Purpose, basis, and scope. (a) Purpose. The... of compliance in the form specified. (b) Basis. Section 14(a)(1) of the Consumer Product Safety Act...

Impact of nuclear data uncertainty on safety calculations for spent nuclear fuel geological disposal

NASA Astrophysics Data System (ADS)

Herrero, J. J.; Rochman, D.; Leray, O.; Vasiliev, A.; Pecchia, M.; Ferroukhi, H.; Caruso, S.

2017-09-01

In the design of a spent nuclear fuel disposal system, one necessary condition is to show that the configuration remains subcritical at time of emplacement but also during long periods covering up to 1,000,000 years. In the context of criticality safety applying burn-up credit, k-eff eigenvalue calculations are affected by nuclear data uncertainty mainly in the burnup calculations simulating reactor operation and in the criticality calculation for the disposal canister loaded with the spent fuel assemblies. The impact of nuclear data uncertainty should be included in the k-eff value estimation to enforce safety. Estimations of the uncertainty in the discharge compositions from the CASMO5 burn-up calculation phase are employed in the final MCNP6 criticality computations for the intact canister configuration; in between, SERPENT2 is employed to get the spent fuel composition along the decay periods. In this paper, nuclear data uncertainty was propagated by Monte Carlo sampling in the burn-up, decay and criticality calculation phases and representative values for fuel operated in a Swiss PWR plant will be presented as an estimation of its impact.

Quasiparticle properties of DNA bases from GW calculations in a Wannier basis

NASA Astrophysics Data System (ADS)

Qian, Xiaofeng; Marzari, Nicola; Umari, Paolo

2009-03-01

The quasiparticle GW-Wannier (GWW) approach [1] has been recently developed to overcome the size limitations of conventional planewave GW calculations. By taking advantage of the localization properties of the maximally-localized Wannier functions and choosing a small set of polarization basis we reduce the number of Bloch wavefunctions products required for the evaluation of dynamical polarizabilities, and in turn greatly reduce memory requirements and computational efficiency. We apply GWW to study quasiparticle properties of different DNA bases and base-pairs, and solvation effects on the energy gap, demonstrating in the process the key advantages of this approach. [1] P. Umari,G. Stenuit, and S. Baroni, cond-mat/0811.1453

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

NASA Astrophysics Data System (ADS)

Spackman, Peter R.; Karton, Amir

2015-05-01

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/Lα 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.

On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States

NASA Technical Reports Server (NTRS)

Thuemmel, Helmar T.; Langhoff, Stephen (Technical Monitor)

1996-01-01

Configuration-interaction studies are reported for the Rydberg states of the helium atom using mixed Gaussian/finite-element (GTO/FE) one particle basis sets. Standard Gaussian valence basis sets are employed, like those, used extensively in quantum chemistry calculations. It is shown that the term values for high-lying Rydberg states of the helium atom can be obtained accurately (within 1 cm -1), even for a small GTO set, by augmenting the n-particle space with configurations, where orthonormalized interpolation polynomials are singly occupied.

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

NASA Astrophysics Data System (ADS)

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%.

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

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

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

Unknown Safety and Efficacy of Smartphone Bolus Calculator Apps Puts Patients at Risk for Severe Adverse Outcomes.

PubMed

Hirsch, Irl B; Parkin, Christopher G

2016-07-01

Manual calculation of bolus insulin dosages can be challenging for individuals treated with multiple daily insulin injections (MDI) therapy. Automated bolus calculator capability has recently been made available via enhanced blood glucose meters and smartphone apps. Use of this technology has been shown to improve glycemic control and reduce glycemic variability without changing hypoglycemia; however, the clinical utility of app-based bolus calculators has not been demonstrated. Moreover, recent evidence challenges the safety and efficacy of these smartphone apps. Although the ability to automatically calculate bolus insulin dosages addresses a critical need of MDI-treated individuals, this technology raises concerns about efficacy of treatment and the protection of patient safety. This article discusses key issues and considerations associated with automated bolus calculator use. © 2016 Diabetes Technology Society.

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

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

Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au

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/ormore » 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}.« less

Calculation of the state of safety (SOS) for lithium ion batteries

NASA Astrophysics Data System (ADS)

Cabrera-Castillo, Eliud; Niedermeier, Florian; Jossen, Andreas

2016-08-01

As lithium ion batteries are adopted in electric vehicles and stationary storage applications, the higher number of cells and greater energy densities increases the risks of possible catastrophic events. This paper shows a definition and method to calculate the state of safety of an energy storage system based on the concept that safety is inversely proportional to the concept of abuse. As the latter increases, the former decreases to zero. Previous descriptions in the literature are qualitative in nature but don't provide a numerical quantification of the safety of a storage system. In the case of battery testing standards, they only define pass or fail criteria. The proposed state uses the same range as other commonly used state quantities like the SOC, SOH, and SOF, taking values between 0, completely unsafe, and 1, completely safe. The developed function combines the effects of an arbitrary number of subfunctions, each of which describes a particular case of abuse, in one or more variables such as voltage, temperature, or mechanical deformation, which can be detected by sensors or estimated by other techniques. The state of safety definition can be made more general by adding new subfunctions, or by refining the existing ones.

A Formal Basis for Safety Case Patterns

NASA Technical Reports Server (NTRS)

Denney, Ewen; Pai, Ganesh

2013-01-01

By capturing common structures of successful arguments, safety case patterns provide an approach for reusing strategies for reasoning about safety. In the current state of the practice, patterns exist as descriptive specifications with informal semantics, which not only offer little opportunity for more sophisticated usage such as automated instantiation, composition and manipulation, but also impede standardization efforts and tool interoperability. To address these concerns, this paper gives (i) a formal definition for safety case patterns, clarifying both restrictions on the usage of multiplicity and well-founded recursion in structural abstraction, (ii) formal semantics to patterns, and (iii) a generic data model and algorithm for pattern instantiation. We illustrate our contributions by application to a new pattern, the requirements breakdown pattern, which builds upon our previous work

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

NASA Astrophysics Data System (ADS)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( {< {| {H_ab } |^2 } > } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

Towards a Formal Basis for Modular Safety Cases

NASA Technical Reports Server (NTRS)

Denney, Ewen; Pai, Ganesh

2015-01-01

Safety assurance using argument-based safety cases is an accepted best-practice in many safety-critical sectors. Goal Structuring Notation (GSN), which is widely used for presenting safety arguments graphically, provides a notion of modular arguments to support the goal of incremental certification. Despite the efforts at standardization, GSN remains an informal notation whereas the GSN standard contains appreciable ambiguity especially concerning modular extensions. This, in turn, presents challenges when developing tools and methods to intelligently manipulate modular GSN arguments. This paper develops the elements of a theory of modular safety cases, leveraging our previous work on formalizing GSN arguments. Using example argument structures we highlight some ambiguities arising through the existing guidance, present the intuition underlying the theory, clarify syntax, and address modular arguments, contracts, well-formedness and well-scopedness of modules. Based on this theory, we have a preliminary implementation of modular arguments in our toolset, AdvoCATE.

Using a safety forecast model to calculate future safety metrics.

DOT National Transportation Integrated Search

2017-05-01

This research sought to identify a process to improve long-range planning prioritization by using forecasted : safety metrics in place of the existing Utah Department of Transportation Safety Indexa metric based on historical : crash data. The res...

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks.

PubMed

Saravanan, Chandra; Shao, Yihan; Baer, Roi; Ross, Philip N; Head-Gordon, Martin

2003-04-15

A sparse matrix multiplication scheme with multiatom blocks is reported, a tool that can be very useful for developing linear-scaling methods with atom-centered basis functions. Compared to conventional element-by-element sparse matrix multiplication schemes, efficiency is gained by the use of the highly optimized basic linear algebra subroutines (BLAS). However, some sparsity is lost in the multiatom blocking scheme because these matrix blocks will in general contain negligible elements. As a result, an optimal block size that minimizes the CPU time by balancing these two effects is recovered. In calculations on linear alkanes, polyglycines, estane polymers, and water clusters the optimal block size is found to be between 40 and 100 basis functions, where about 55-75% of the machine peak performance was achieved on an IBM RS6000 workstation. In these calculations, the blocked sparse matrix multiplications can be 10 times faster than a standard element-by-element sparse matrix package. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 618-622, 2003

Calculation of 3D Coordinates of a Point on the Basis of a Stereoscopic System

NASA Astrophysics Data System (ADS)

Mussabayev, R. R.; Kalimoldayev, M. N.; Amirgaliyev, Ye. N.; Tairova, A. T.; Mussabayev, T. R.

2018-05-01

The solution of three-dimensional (3D) coordinate calculation task for a material point is considered. Two flat images (a stereopair) which correspond to the left and to the right viewpoints of a 3D scene are used for this purpose. The stereopair is obtained using two cameras with parallel optical axes. The analytical formulas for calculating 3D coordinates of a material point in the scene were obtained on the basis of analysis of the stereoscopic system optical and geometrical schemes. The detailed presentation of the algorithmic and hardware realization of the given method was discussed with the the practical. The practical module was recommended for the determination of the optical system unknown parameters. The series of experimental investigations were conducted for verification of theoretical results. During these experiments the minor inaccuracies were occurred by space distortions in the optical system and by it discrecity. While using the high quality stereoscopic system, the existing calculation inaccuracy enables to apply the given method for the wide range of practical tasks.

Volumetric calculations in an oil field: The basis method

USGS Publications Warehouse

Olea, R.A.; Pawlowsky, V.; Davis, J.C.

1993-01-01

The basis method for estimating oil reserves in place is compared to a traditional procedure that uses ordinary kriging. In the basis method, auxiliary variables that sum to the net thickness of pay are estimated by cokriging. In theory, the procedure should be more powerful because it makes full use of the cross-correlation between variables and forces the original variables to honor interval constraints. However, at least in our case study, the practical advantages of cokriging for estimating oil in place are marginal. ?? 1993.

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

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.

2017-12-01

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

Inclusive breakup calculations in angular momentum basis: Application to 7Li+58Ni

NASA Astrophysics Data System (ADS)

Lei, Jin

2018-03-01

The angular momentum basis method is introduced to solve the inclusive breakup problem within the model proposed by Ichimura, Austern, and Vincent [Phys. Rev. C 32, 431 (1985), 10.1103/PhysRevC.32.431]. This method is based on the geometric transformation between different Jacobi coordinates, in which the particle spins can be included in a natural and efficient way. To test the validity of this partial wave expansion method, a benchmark calculation is done comparing with the one given by Lei and Moro [Phys. Rev. C 92, 044616 (2015), 10.1103/PhysRevC.92.044616]. In addition, using the distorted-wave Born approximation version of the IAV model, applications to 7Li+58Ni reactions at energies around Coulomb barrier are presented and compared with available data.

Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions

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

Havu, V.; Fritz Haber Institute of the Max Planck Society, Berlin; Blum, V.

2009-12-01

We consider the problem of developing O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as themore » more rigorous bottom-up approaches.« less

Guiding principles of safety as a basis for developing a pharmaceutical safety culture.

PubMed

Edwards, Brian; Olsen, Axel K; Whalen, Matthew D; Gold, Marla J

2007-05-01

Despite the best efforts of industry and regulatory authorities, the trust of society in the process of medicine development and communication of pharmaceutical risk has ebbed away. In response the US government has called for a culture of compliance while the EU regulators talk of a 'culture of scientific excellence'. However, one of the fundamental problems hindering progress to rebuilding trust based on a pharmaceutical safety culture is the lack of agreement and transparency between all stakeholders as to what is meant by a 'Safety of Medicines'. For that reason, we propose 'Guiding Principles of Safety for Pharmaceuticals' are developed analogous to the way that Chemical Safety has been tackled. A logical starting point would be to examine the Principles outlined by the US Institute of Medicine although we acknowledge that these Principles require further extensive debate and definition. Nevertheless, the Principles should take centre stage in the reform of pharmaceutical development required to restore society's trust.

Sophisticated Calculation of the 1oo4-architecture for Safety-related Systems Conforming to IEC61508

NASA Astrophysics Data System (ADS)

Hayek, A.; Bokhaiti, M. Al; Schwarz, M. H.; Boercsoek, J.

2012-05-01

With the publication and enforcement of the standard IEC 61508 of safety related systems, recent system architectures have been presented and evaluated. Among a number of techniques and measures to the evaluation of safety integrity level (SIL) for safety-related systems, several measures such as reliability block diagrams and Markov models are used to analyze the probability of failure on demand (PFD) and mean time to failure (MTTF) which conform to IEC 61508. The current paper deals with the quantitative analysis of the novel 1oo4-architecture (one out of four) presented in recent work. Therefore sophisticated calculations for the required parameters are introduced. The provided 1oo4-architecture represents an advanced safety architecture based on on-chip redundancy, which is 3-failure safe. This means that at least one of the four channels have to work correctly in order to trigger the safety function.

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

PubMed

Ferenczy, György G

2013-04-05

The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.

Scientific evaluation of the safety factor for the acceptable daily intake (ADI). Case study: butylated hydroxyanisole (BHA).

PubMed

Würtzen, G

1993-01-01

The principles of 'data-derived safety factors' are applied to toxicological and biochemical information on butylated hydroxyanisole (BHA). The calculated safety factor for an ADI is, by this method, comparable to the existing internationally recognized safety evaluations. Relevance for humans of forestomach tumours in rodents is discussed. The method provides a basis for organizing data in a way that permits an explicit assessment of its relevance.

29 CFR 1975.2 - Basis of authority.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Relating to Labor (Continued) OCCUPATIONAL SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR (CONTINUED) COVERAGE OF EMPLOYERS UNDER THE WILLIAMS-STEIGER OCCUPATIONAL SAFETY AND HEALTH ACT OF 1970 § 1975.2 Basis... Occupational Safety and Health Act of 1970, is derived mainly from the Commerce Clause of the Constitution...

A rough set-based measurement model study on high-speed railway safety operation.

PubMed

Hu, Qizhou; Tan, Minjia; Lu, Huapu; Zhu, Yun

2018-01-01

Aiming to solve the safety problems of high-speed railway operation and management, one new method is urgently needed to construct on the basis of the rough set theory and the uncertainty measurement theory. The method should carefully consider every factor of high-speed railway operation that realizes the measurement indexes of its safety operation. After analyzing the factors that influence high-speed railway safety operation in detail, a rough measurement model is finally constructed to describe the operation process. Based on the above considerations, this paper redistricts the safety influence factors of high-speed railway operation as 16 measurement indexes which include staff index, vehicle index, equipment index and environment. And the paper also provides another reasonable and effective theoretical method to solve the safety problems of multiple attribute measurement in high-speed railway operation. As while as analyzing the operation data of 10 pivotal railway lines in China, this paper respectively uses the rough set-based measurement model and value function model (one model for calculating the safety value) for calculating the operation safety value. The calculation result shows that the curve of safety value with the proposed method has smaller error and greater stability than the value function method's, which verifies the feasibility and effectiveness.

An empirically derived basis for calculating the area, rate, and distribution of water-drop impingement on airfoils

NASA Technical Reports Server (NTRS)

Bergrun, Norman R

1952-01-01

An empirically derived basis for predicting the area, rate, and distribution of water-drop impingement on airfoils of arbitrary section is presented. The concepts involved represent an initial step toward the development of a calculation technique which is generally applicable to the design of thermal ice-prevention equipment for airplane wing and tail surfaces. It is shown that sufficiently accurate estimates, for the purpose of heated-wing design, can be obtained by a few numerical computations once the velocity distribution over the airfoil has been determined. The calculation technique presented is based on results of extensive water-drop trajectory computations for five airfoil cases which consisted of 15-percent-thick airfoils encompassing a moderate lift-coefficient range. The differential equations pertaining to the paths of the drops were solved by a differential analyzer.

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.

PubMed

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

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants

NASA Astrophysics Data System (ADS)

Sanchez, Marina; Provasi, Patricio F.; Aucar, Gustavo A.; Sauer, Stephan P. A.

Locally dense basis sets (calculations of vicinal fluorine-fluorine indirect nuclear spin-spin couplings in several saturated and unsaturated fluorinated hydrocarbons. We find that the choice of the basis set for each atom belonging to our studied model compounds depends on its location with respect to the coupled fluorine atoms and on the cis/trans or synperiplanar/antiperiplanar conformation of the molecule. Carbon atoms in the bonding path connecting the coupled fluorine atoms have to be described with better basis sets than the carbon atoms outside this path. For the hydrogen atoms directly connected to the coupling pathway in molecules with trans or antiperiplanar conformations and for all hydrogen atoms not directly connected to the coupling pathway one can employ a minimal basis set with only one s-function. Employing these type of LDBSs we can reduce the number of necessary basis functions by about 30% without losing more than about 1 Hz in accuracy. The analysis of the four contributions to the vicinal fluorine-fluorine coupling constants shows that the non-contact orbital paramagnetic term is the most important contribution followed by the also non-contact spin-dipolar term. The Fermi contact term is the largest contribution only in the synperiplanar conformations of 1,2-difluoroethane and -propane.

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

NASA Astrophysics Data System (ADS)

Frisch, Michael J.; Binkley, J. Stephen; Schaefer, Henry F., III

1984-08-01

The relative energies of the stationary points on the FH2 and H2CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Møller-Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H2→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 H2CO 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.

47 CFR 90.1 - Basis and purpose.

Code of Federal Regulations, 2011 CFR

2011-10-01

... licensed and used in the Public Safety, Industrial/Business Radio Pool, and Radiolocation Radio Services... 47 Telecommunication 5 2011-10-01 2011-10-01 false Basis and purpose. 90.1 Section 90.1 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PRIVATE LAND...

47 CFR 90.1 - Basis and purpose.

Code of Federal Regulations, 2014 CFR

2014-10-01

... licensed and used in the Public Safety, Industrial/Business Radio Pool, and Radiolocation Radio Services... 47 Telecommunication 5 2014-10-01 2014-10-01 false Basis and purpose. 90.1 Section 90.1 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PRIVATE LAND...

47 CFR 90.1 - Basis and purpose.

Code of Federal Regulations, 2013 CFR

2013-10-01

... licensed and used in the Public Safety, Industrial/Business Radio Pool, and Radiolocation Radio Services... 47 Telecommunication 5 2013-10-01 2013-10-01 false Basis and purpose. 90.1 Section 90.1 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PRIVATE LAND...

47 CFR 90.1 - Basis and purpose.

Code of Federal Regulations, 2012 CFR

2012-10-01

... licensed and used in the Public Safety, Industrial/Business Radio Pool, and Radiolocation Radio Services... 47 Telecommunication 5 2012-10-01 2012-10-01 false Basis and purpose. 90.1 Section 90.1 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PRIVATE LAND...

47 CFR 95.1400 - Basis and purpose.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 47 Telecommunication 5 2010-10-01 2010-10-01 false Basis and purpose. 95.1400 Section 95.1400 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES PERSONAL RADIO SERVICES Personal Locator Beacons (PLB). § 95.1400 Basis and purpose. The rules in this subpart are...

Approach for validating actinide and fission product compositions for burnup credit criticality safety analyses

DOE PAGES

Radulescu, Georgeta; Gauld, Ian C.; Ilas, Germina; ...

2014-11-01

This paper describes a depletion code validation approach for criticality safety analysis using burnup credit for actinide and fission product nuclides in spent nuclear fuel (SNF) compositions. The technical basis for determining the uncertainties in the calculated nuclide concentrations is comparison of calculations to available measurements obtained from destructive radiochemical assay of SNF samples. Probability distributions developed for the uncertainties in the calculated nuclide concentrations were applied to the SNF compositions of a criticality safety analysis model by the use of a Monte Carlo uncertainty sampling method to determine bias and bias uncertainty in effective neutron multiplication factor. Application ofmore » the Monte Carlo uncertainty sampling approach is demonstrated for representative criticality safety analysis models of pressurized water reactor spent fuel pool storage racks and transportation packages using burnup-dependent nuclide concentrations calculated with SCALE 6.1 and the ENDF/B-VII nuclear data. Furthermore, the validation approach and results support a recent revision of the U.S. Nuclear Regulatory Commission Interim Staff Guidance 8.« less

NPR design basis

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

Locke, G.L.

1958-09-08

The design basis is composed of requirements and conditions for the design of the reactor plant (composed of the reactor and heat dissipation system). Its intent is to insure that the final product meets the economic, safety, and technical objectives of the project. The design basis is dependent on the ground rules, objectives, technical criteria, and practical design considerations. This document is being issued with the understanding that these items are not yet firmly established in all respects, and therefore, the numbers put down here are subject to change. Consideration of the spectrum of probable changes that might be mademore » leads to the conclusion that the numbers here are close to the final ones and are satisfactory as a basis for the initial stages of design. Some numbers are omitted because of insufficient data at this time.« less

Optimization of selected molecular orbitals in group basis sets.

PubMed

Ferenczy, György G; Adams, William H

2009-04-07

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

9 CFR 592.24 - Basis of service.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 9 Animals and Animal Products 2 2010-01-01 2010-01-01 false Basis of service. 592.24 Section 592.24 Animals and Animal Products FOOD SAFETY AND INSPECTION SERVICE, DEPARTMENT OF AGRICULTURE EGG PRODUCTS INSPECTION VOLUNTARY INSPECTION OF EGG PRODUCTS General § 592.24 Basis of service. (a) Products...

Implementation of Recommendations from the One System Comparative Evaluation of the Hanford Tank Farms and Waste Treatment Plant Safety Bases

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

Garrett, Richard L.; Niemi, Belinda J.; Paik, Ingle K.

2013-11-07

A Comparative Evaluation was conducted for One System Integrated Project Team to compare the safety bases for the Hanford Waste Treatment and Immobilization Plant Project (WTP) and Tank Operations Contract (TOC) (i.e., Tank Farms) by an Expert Review Team. The evaluation had an overarching purpose to facilitate effective integration between WTP and TOC safety bases. It was to provide One System management with an objective evaluation of identified differences in safety basis process requirements, guidance, direction, procedures, and products (including safety controls, key safety basis inputs and assumptions, and consequence calculation methodologies) between WTP and TOC. The evaluation identified 25more » recommendations (Opportunities for Integration). The resolution of these recommendations resulted in 16 implementation plans. The completion of these implementation plans will help ensure consistent safety bases for WTP and TOC along with consistent safety basis processes. procedures, and analyses. and should increase the likelihood of a successful startup of the WTP. This early integration will result in long-term cost savings and significant operational improvements. In addition, the implementation plans lead to the development of eight new safety analysis methodologies that can be used at other U.S. Department of Energy (US DOE) complex sites where URS Corporation is involved.« less

Some considerations about Gaussian basis sets for electric property calculations

NASA Astrophysics Data System (ADS)

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.

Impact of economic incentives on costs and benefits of occupational health and safety.

PubMed

Pawłowska, Z; Rzepecki, J

2000-01-01

The most common type of economic incentive used in the field of health and safety is experience rating of insurance premiums. The impact of this incentive on occupational health and safety (OHS) costs in the company was analysed by comparing insurance costs with other OHS costs associated with inadequate working conditions, such as accident costs borne by a company. Accident costs were estimated on the basis of research carried out in 10 companies. Insurance costs and their adjustments according to the health and safety level in a company were calculated according to an experience rating model developed in the Central Institute for Labour Protection.

Improved hybrid algorithm with Gaussian basis sets and plane waves: First-principles calculations of ethylene adsorption on β-SiC(001)-(3×2)

NASA Astrophysics Data System (ADS)

Wieferink, Jürgen; Krüger, Peter; Pollmann, Johannes

2006-11-01

We present an algorithm for DFT calculations employing Gaussian basis sets for the wave function and a Fourier basis for the potential representation. In particular, a numerically very efficient calculation of the local potential matrix elements and the charge density is described. Special emphasis is placed on the consequences of periodicity and explicit k -vector dependence. The algorithm is tested by comparison with more straightforward ones for the case of adsorption of ethylene on the silicon-rich SiC(001)-(3×2) surface clearly revealing its substantial advantages. A complete self-consistency cycle is speeded up by roughly one order of magnitude since the calculation of matrix elements and of the charge density are accelerated by factors of 10 and 80, respectively, as compared to their straightforward calculation. Our results for C2H4:SiC(001)-(3×2) show that ethylene molecules preferentially adsorb in on-top positions above Si dimers on the substrate surface saturating both dimer dangling bonds per unit cell. In addition, a twist of the molecules around a surface-perpendicular axis is slightly favored energetically similar to the case of a complete monolayer of ethylene adsorbed on the Si(001)-(2×1) surface.

9 CFR 592.24 - Basis of service.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 9 Animals and Animal Products 2 2011-01-01 2011-01-01 false Basis of service. 592.24 Section 592.24 Animals and Animal Products FOOD SAFETY AND INSPECTION SERVICE, DEPARTMENT OF AGRICULTURE EGG PRODUCTS INSPECTION VOLUNTARY INSPECTION OF EGG PRODUCTS General § 592.24 Basis of service. (a) Products shall be inspected in accordance with such...

9 CFR 592.24 - Basis of service.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 9 Animals and Animal Products 2 2012-01-01 2012-01-01 false Basis of service. 592.24 Section 592.24 Animals and Animal Products FOOD SAFETY AND INSPECTION SERVICE, DEPARTMENT OF AGRICULTURE EGG PRODUCTS INSPECTION VOLUNTARY INSPECTION OF EGG PRODUCTS General § 592.24 Basis of service. (a) Products shall be inspected in accordance with such...

9 CFR 592.24 - Basis of service.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 9 Animals and Animal Products 2 2013-01-01 2013-01-01 false Basis of service. 592.24 Section 592.24 Animals and Animal Products FOOD SAFETY AND INSPECTION SERVICE, DEPARTMENT OF AGRICULTURE EGG PRODUCTS INSPECTION VOLUNTARY INSPECTION OF EGG PRODUCTS General § 592.24 Basis of service. (a) Products shall be inspected in accordance with such...

9 CFR 592.24 - Basis of service.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 9 Animals and Animal Products 2 2014-01-01 2014-01-01 false Basis of service. 592.24 Section 592.24 Animals and Animal Products FOOD SAFETY AND INSPECTION SERVICE, DEPARTMENT OF AGRICULTURE EGG PRODUCTS INSPECTION VOLUNTARY INSPECTION OF EGG PRODUCTS General § 592.24 Basis of service. (a) Products shall be inspected in accordance with such...

Technical Report for Calculations of Atmospheric Dispersion at Onsite Locations for Department of Energy Nuclear Facilities

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

Levin, Alan; Chaves, Chris

2015-04-04

The Department of Energy (DOE) has performed an evaluation of the technical bases for the default value for the atmospheric dispersion parameter χ/Q. This parameter appears in the calculation of radiological dose at the onsite receptor location (co-located worker at 100 meters) in safety analysis of DOE nuclear facilities. The results of the calculation are then used to determine whether safety significant engineered controls should be established to prevent and/or mitigate the event causing the release of hazardous material. An evaluation of methods for calculation of the dispersion of potential chemical releases for the purpose of estimating the chemical exposuremore » at the co-located worker location was also performed. DOE’s evaluation consisted of: (a) a review of the regulatory basis for the default χ/Q dispersion parameter; (b) an analysis of this parameter’s sensitivity to various factors that affect the dispersion of radioactive material; and (c) performance of additional independent calculations to assess the appropriate use of the default χ/Q value.« less

Canister Storage Building (CSB) Design Basis Accident Analysis Documentation

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

CROWE, R.D.; PIEPHO, M.G.

2000-03-23

This document provided the detailed accident analysis to support HNF-3553, Spent Nuclear Fuel Project Final Safety Analysis Report, Annex A, ''Canister Storage Building Final Safety Analysis Report''. All assumptions, parameters, and models used to provide the analysis of the design basis accidents are documented to support the conclusions in the Canister Storage Building Final Safety Analysis Report.

FLAMMABLE GAS TECHNICAL BASIS DOCUMENT

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

KRIPPS, L.J.

2005-02-18

This document describes the qualitative evaluation of frequency and consequences for double shell tank (DST) and single shell tank (SST) representative flammable gas accidents and associated hazardous conditions without controls. The evaluation indicated that safety-significant SSCs and/or TSRS were required to prevent or mitigate flammable gas accidents. Discussion on the resulting control decisions is included. This technical basis document was developed to support of the Tank Farms Documented Safety Analysis (DSA) and describes the risk binning process for the flammable gas representative accidents and associated represented hazardous conditions. The purpose of the risk binning process is to determine the needmore » for safety-significant structures, systems, and components (SSC) and technical safety requirement (TSR)-level controls for a given representative accident or represented hazardous condition based on an evaluation of the event frequency and consequence.« less

RELEASE OF DRIED RADIOACTIVE WASTE MATERIALS TECHNICAL BASIS DOCUMENT

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

KOZLOWSKI, S.D.

2007-05-30

This technical basis document was developed to support RPP-23429, Preliminary Documented Safety Analysis for the Demonstration Bulk Vitrification System (PDSA) and RPP-23479, Preliminary Documented Safety Analysis for the Contact-Handled Transuranic Mixed (CH-TRUM) Waste Facility. The main document describes the risk binning process and the technical basis for assigning risk bins to the representative accidents involving the release of dried radioactive waste materials from the Demonstration Bulk Vitrification System (DBVS) and to the associated represented hazardous conditions. Appendices D through F provide the technical basis for assigning risk bins to the representative dried waste release accident and associated represented hazardous conditionsmore » for the Contact-Handled Transuranic Mixed (CH-TRUM) Waste Packaging Unit (WPU). The risk binning process uses an evaluation of the frequency and consequence of a given representative accident or represented hazardous condition to determine the need for safety structures, systems, and components (SSC) and technical safety requirement (TSR)-level controls. A representative accident or a represented hazardous condition is assigned to a risk bin based on the potential radiological and toxicological consequences to the public and the collocated worker. Note that the risk binning process is not applied to facility workers because credible hazardous conditions with the potential for significant facility worker consequences are considered for safety-significant SSCs and/or TSR-level controls regardless of their estimated frequency. The controls for protection of the facility workers are described in RPP-23429 and RPP-23479. Determination of the need for safety-class SSCs was performed in accordance with DOE-STD-3009-94, Preparation Guide for US. Department of Energy Nonreactor Nuclear Facility Documented Safety Analyses, as described below.« less

Ensuring the validity of calculated subcritical limits

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

Clark, H.K.

1977-01-01

The care taken at the Savannah River Laboratory and Plant to ensure the validity of calculated subcritical limits is described. Close attention is given to ANSI N16.1-1975, ''Validation of Calculational Methods for Nuclear Criticality Safety.'' The computer codes used for criticality safety computations, which are listed and are briefly described, have been placed in the SRL JOSHUA system to facilitate calculation and to reduce input errors. A driver module, KOKO, simplifies and standardizes input and links the codes together in various ways. For any criticality safety evaluation, correlations of the calculational methods are made with experiment to establish bias. Occasionallymore » subcritical experiments are performed expressly to provide benchmarks. Calculated subcritical limits contain an adequate but not excessive margin to allow for uncertainty in the bias. The final step in any criticality safety evaluation is the writing of a report describing the calculations and justifying the margin.« less

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

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

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect tomore » the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.« less

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

NASA Astrophysics Data System (ADS)

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

2015-04-01

-tree procedure. Earlier studies have shown that the potentially liquefiable layer at Paks Nuclear Power Plant is situated in relatively large depth. Therefore the applicability and adequacy of the methods at high overburden pressure is important. In case of existing facilities, the geotechnical data gained before construction aren't sufficient for the comprehensive liquefaction analysis. Performance of new geotechnical survey is limited. Consequently, the availability of the data has to be accounted while selection the analysis methods. Considerations have to be made for dealing with aleatory uncertainty related to the knowledge of the soil conditions. It is shown in the paper, a careful comparison and analysis of the results obtained by different methodologies provides the basis of the selection of practicable methods for the safety analysis of nuclear power plant for beyond design basis liquefaction hazard.

PARFUME Theory and Model basis Report

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

Darrell L. Knudson; Gregory K Miller; G.K. Miller

2009-09-01

The success of gas reactors depends upon the safety and quality of the coated particle fuel. The fuel performance modeling code PARFUME simulates the mechanical, thermal and physico-chemical behavior of fuel particles during irradiation. This report documents the theory and material properties behind vari¬ous capabilities of the code, which include: 1) various options for calculating CO production and fission product gas release, 2) an analytical solution for stresses in the coating layers that accounts for irradiation-induced creep and swelling of the pyrocarbon layers, 3) a thermal model that calculates a time-dependent temperature profile through a pebble bed sphere or amore » prismatic block core, as well as through the layers of each analyzed particle, 4) simulation of multi-dimensional particle behavior associated with cracking in the IPyC layer, partial debonding of the IPyC from the SiC, particle asphericity, and kernel migration (or amoeba effect), 5) two independent methods for determining particle failure probabilities, 6) a model for calculating release-to-birth (R/B) ratios of gaseous fission products that accounts for particle failures and uranium contamination in the fuel matrix, and 7) the evaluation of an accident condition, where a particle experiences a sudden change in temperature following a period of normal irradiation. The accident condi¬tion entails diffusion of fission products through the particle coating layers and through the fuel matrix to the coolant boundary. This document represents the initial version of the PARFUME Theory and Model Basis Report. More detailed descriptions will be provided in future revisions.« less

System theory and safety models in Swedish, UK, Dutch and Australian road safety strategies.

PubMed

Hughes, B P; Anund, A; Falkmer, T

2015-01-01

Road safety strategies represent interventions on a complex social technical system level. An understanding of a theoretical basis and description is required for strategies to be structured and developed. Road safety strategies are described as systems, but have not been related to the theory, principles and basis by which systems have been developed and analysed. Recently, road safety strategies, which have been employed for many years in different countries, have moved to a 'vision zero', or 'safe system' style. The aim of this study was to analyse the successful Swedish, United Kingdom and Dutch road safety strategies against the older, and newer, Australian road safety strategies, with respect to their foundations in system theory and safety models. Analysis of the strategies against these foundations could indicate potential improvements. The content of four modern cases of road safety strategy was compared against each other, reviewed against scientific systems theory and reviewed against types of safety model. The strategies contained substantial similarities, but were different in terms of fundamental constructs and principles, with limited theoretical basis. The results indicate that the modern strategies do not include essential aspects of systems theory that describe relationships and interdependencies between key components. The description of these strategies as systems is therefore not well founded and deserves further development. Copyright © 2014 Elsevier Ltd. All rights reserved.

Biophysical and medical safety basis of laser emission

NASA Astrophysics Data System (ADS)

Paltsev, Yu.; Levina, A.

1996-01-01

Laser equipment may inflict serious losses to human health if safety norms established by relevant standards and other documentation are not properly observed. It is explained by physical properties of laser emission (LE) which differs from general light sources by quantitative behavior of such parameters as the degrees of coherence, monochromaticity, brightness, polarization. Thus, biological effects due to laser emission, as a rule, are more expressed comparing with other types of emission from other spontaneous light sources. LE effects biological tissues through the density of energy flow and impulse duration. It is common knowledge nowadays that LE biological action is assessed by two criteria: physical parameters and absorptive properties of tissues exposed to rays. LE causes the greatest danger to the eyes due to their specific structure. The next target organ vulnerable to LE is skin. Pathological changes of skin depend on the LE power, time of exposure, wave length, and the extent of skin pigmentation. Along with different kinds of damage directly in the tissues exposed to rays, LE may cause changes in organs and body systems subject to indirect exposure. It is important that these changes may develop due to low intensity levels of LE that do not cause local damage. National and international standards on LE safety are based on maximum allowable levels (MAL) of exposure. It has been generally accepted that the main MAL criterion is LE threshold minimal exposure which causes damage to retina, eyes, and skin. As distinct from foreign safety standards, hygienic norms and regulations are in force in the Russian Federation where additional co-efficients along with standard generally accepted MAL values have been introduced for the persons who are subject to occupational regular exposure to lasers. This approach has been chosen after the results of follow-up and health studies of these occupational contingents have been analyzed, and experiments on laboratory

Integrated Safety Risk Reduction Approach to Enhancing Human-Rated Spaceflight Safety

NASA Astrophysics Data System (ADS)

Mikula, J. F. Kip

2005-12-01

This paper explores and defines the current accepted concept and philosophy of safety improvement based on a Reliability enhancement (called here Reliability Enhancement Based Safety Theory [REBST]). In this theory a Reliability calculation is used as a measure of the safety achieved on the program. This calculation may be based on a math model or a Fault Tree Analysis (FTA) of the system, or on an Event Tree Analysis (ETA) of the system's operational mission sequence. In each case, the numbers used in this calculation are hardware failure rates gleaned from past similar programs. As part of this paper, a fictional but representative case study is provided that helps to illustrate the problems and inaccuracies of this approach to safety determination. Then a safety determination and enhancement approach based on hazard, worst case analysis, and safety risk determination (called here Worst Case Based Safety Theory [WCBST]) is included. This approach is defined and detailed using the same example case study as shown in the REBST case study. In the end it is concluded that an approach combining the two theories works best to reduce Safety Risk.

Medication safety.

PubMed

Keohane, Carol A; Bates, David W

2008-03-01

Patient safety is a state of mind, not a technology. The technologies used in the medical setting represent tools that must be properly designed, used well, and assessed on an on-going basis. Moreover, in all settings, building a culture of safety is pivotal for improving safety, and many nontechnologic approaches, such as medication reconciliation and teaching patients about their medications, are also essential. This article addresses the topic of medication safety and examines specific strategies being used to decrease the incidence of medication errors across various clinical settings.

Calculation of Temperature Rise in Calorimetry.

ERIC Educational Resources Information Center

Canagaratna, Sebastian G.; Witt, Jerry

1988-01-01

Gives a simple but fuller account of the basis for accurately calculating temperature rise in calorimetry. Points out some misconceptions regarding these calculations. Describes two basic methods, the extrapolation to zero time and the equal area method. Discusses the theoretical basis of each and their underlying assumptions. (CW)

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

PubMed

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.

Variable dynamic testbed vehicle : safety plan

DOT National Transportation Integrated Search

1997-02-01

This safety document covers the entire safety process from inception to delivery of the Variable Dynamic Testbed Vehicle. In addition to addressing the process of safety on the vehicle , it should provide a basis on which to build future safety proce...

Application of the SCALE TSUNAMI Tools for the Validation of Criticality Safety Calculations Involving 233U

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

Mueller, Don; Rearden, Bradley T; Hollenbach, Daniel F

2009-02-01

The Radiochemical Development Facility at Oak Ridge National Laboratory has been storing solid materials containing 233U for decades. Preparations are under way to process these materials into a form that is inherently safe from a nuclear criticality safety perspective. This will be accomplished by down-blending the {sup 233}U materials with depleted or natural uranium. At the request of the U.S. Department of Energy, a study has been performed using the SCALE sensitivity and uncertainty analysis tools to demonstrate how these tools could be used to validate nuclear criticality safety calculations of selected process and storage configurations. ISOTEK nuclear criticality safetymore » staff provided four models that are representative of the criticality safety calculations for which validation will be needed. The SCALE TSUNAMI-1D and TSUNAMI-3D sequences were used to generate energy-dependent k{sub eff} sensitivity profiles for each nuclide and reaction present in the four safety analysis models, also referred to as the applications, and in a large set of critical experiments. The SCALE TSUNAMI-IP module was used together with the sensitivity profiles and the cross-section uncertainty data contained in the SCALE covariance data files to propagate the cross-section uncertainties ({Delta}{sigma}/{sigma}) to k{sub eff} uncertainties ({Delta}k/k) for each application model. The SCALE TSUNAMI-IP module was also used to evaluate the similarity of each of the 672 critical experiments with each application. Results of the uncertainty analysis and similarity assessment are presented in this report. A total of 142 experiments were judged to be similar to application 1, and 68 experiments were judged to be similar to application 2. None of the 672 experiments were judged to be adequately similar to applications 3 and 4. Discussion of the uncertainty analysis and similarity assessment is provided for each of the four applications. Example upper subcritical limits (USLs) were

Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

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

Varandas, A. J. C., E-mail: varandas@uc.pt; Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória; Pansini, F. N. N.

2014-12-14

A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassignment of the basis hierarchical numbers and use of the unified singlet- and triplet-pair extrapolation scheme is applied to a test set of 106 systems, some with up to 48 electrons. The approach is utilized to obtain extrapolated correlation energies from raw values calculated with second-order Møller-Plesset perturbation theory and the coupled-cluster singles and doubles excitations method, some of the latter also with the perturbative triples corrections. The calculated correlation energies have also been used to predict atomization energies within an additive scheme.more » Good agreement is obtained with the best available estimates even when the (d, t) pair of hierarchical numbers is utilized to perform the extrapolations. This conceivably justifies that there is no strong reason to exclude double-zeta energies in extrapolations, especially if the basis is calibrated to comply with the theoretical model.« less

Validity of virial theorem in all-electron mixed basis density functional, Hartree–Fock, and GW calculations

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

Kuwahara, Riichi; Accelrys K. K., Kasumigaseki Tokyu Building 17F, 3-7-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-0013; Tadokoro, Yoichi

In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree–Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is inmore » excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.« less

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

PubMed Central

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 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 corrected PES. The calculated ΔE's 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, due to 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. Since 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. PMID:21328398

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

PubMed

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.

How to calculate H3 better.

PubMed

Pavanello, Michele; Tung, Wei-Cheng; Adamowicz, Ludwik

2009-11-14

Efficient optimization of the basis set is key to achieving a very high accuracy in variational calculations of molecular systems employing basis functions that are explicitly dependent on the interelectron distances. In this work we present a method for a systematic enlargement of basis sets of explicitly correlated functions based on the iterative-complement-interaction approach developed by Nakatsuji [Phys. Rev. Lett. 93, 030403 (2004)]. We illustrate the performance of the method in the variational calculations of H(3) where we use explicitly correlated Gaussian functions with shifted centers. The total variational energy (-1.674 547 421 Hartree) and the binding energy (-15.74 cm(-1)) obtained in the calculation with 1000 Gaussians are the most accurate results to date.

Study on Calculation of Liquid Level And Storage of Tanks for LNG-fueled Vessels

NASA Astrophysics Data System (ADS)

Li, Kun; Wang, Guoqing; Liu, Chang

2018-01-01

As the ongoing development of the application of LNG as a clean energy in waterborne transport industry, the fleet scale of LNG-fueled vessels enlarged and the safety operation has attracted more attention in the industry. Especially the accurate detection of liquid level of LNG tanks is regarded as an important issue to ensure a safe and stable operation of LNG-fueled ships and a key parameter to keep the proper functioning of marine fuel storage system, supply system and safety control system. At present, detection of LNG tank liquid level mainly adopts differential pressure detection method. Liquid level condition could be found from the liquid level reference tables. However in practice, since LNG-fueled vessels are generally not in a stationary state, liquid state within the LNG tanks will constantly change, the detection of storage of tanks only by reference to the tables will cause deviation to some extent. By analyzing the temperature under different pressure, the effects of temperature change on density and volume integration calculation, a method of calculating the liquid level and storage of LNG tanks is put forward making the calculation of liquid level and actual storage of LNG tanks more accurately and providing a more reliable basis for the calculation of energy consumption level and operation economy for LNG-fueled vessels.

10 CFR 830.205 - Technical safety requirements.

Code of Federal Regulations, 2010 CFR

2010-01-01

... must: (1) Develop technical safety requirements that are derived from the documented safety analysis... 10 Energy 4 2010-01-01 2010-01-01 false Technical safety requirements. 830.205 Section 830.205 Energy DEPARTMENT OF ENERGY NUCLEAR SAFETY MANAGEMENT Safety Basis Requirements § 830.205 Technical...

10 CFR 830.205 - Technical safety requirements.

Code of Federal Regulations, 2011 CFR

2011-01-01

... must: (1) Develop technical safety requirements that are derived from the documented safety analysis... 10 Energy 4 2011-01-01 2011-01-01 false Technical safety requirements. 830.205 Section 830.205 Energy DEPARTMENT OF ENERGY NUCLEAR SAFETY MANAGEMENT Safety Basis Requirements § 830.205 Technical...

Integrating Safety Assessment Methods using the Risk Informed Safety Margins Characterization (RISMC) Approach

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

Curtis Smith; Diego Mandelli

Safety is central to the design, licensing, operation, and economics of nuclear power plants (NPPs). As the current light water reactor (LWR) NPPs age beyond 60 years, there are possibilities for increased frequency of systems, structures, and components (SSC) degradations or failures that initiate safety significant events, reduce existing accident mitigation capabilities, or create new failure modes. Plant designers commonly “over-design” portions of NPPs and provide robustness in the form of redundant and diverse engineered safety features to ensure that, even in the case of well-beyond design basis scenarios, public health and safety will be protected with a very highmore » degree of assurance. This form of defense-in-depth is a reasoned response to uncertainties and is often referred to generically as “safety margin.” Historically, specific safety margin provisions have been formulated primarily based on engineering judgment backed by a set of conservative engineering calculations. The ability to better characterize and quantify safety margin is important to improved decision making about LWR design, operation, and plant life extension. A systematic approach to characterization of safety margins and the subsequent margin management options represents a vital input to the licensee and regulatory analysis and decision making that will be involved. In addition, as research and development (R&D) in the LWR Sustainability (LWRS) Program and other collaborative efforts yield new data, sensors, and improved scientific understanding of physical processes that govern the aging and degradation of plant SSCs needs and opportunities to better optimize plant safety and performance will become known. To support decision making related to economics, readability, and safety, the RISMC Pathway provides methods and tools that enable mitigation options known as margins management strategies. The purpose of the RISMC Pathway R&D is to support plant decisions for risk

47 CFR 87.1 - Basis and purpose.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) SAFETY AND SPECIAL RADIO SERVICES AVIATION SERVICES... purpose for which this part is issued. (a) Basis. The rules for the aviation services in this part are... Regulations). (3) The Convention on International Civil Aviation—(ICAO Convention). (b) Purpose. This part...

Estimation of Inherent Safety Margins in Loaded Commercial Spent Nuclear Fuel Casks

DOE PAGES

Banerjee, Kaushik; Robb, Kevin R.; Radulescu, Georgeta; ...

2016-06-15

We completed a novel assessment to determine the unquantified and uncredited safety margins (i.e., the difference between the licensing basis and as-loaded calculations) available in as-loaded spent nuclear fuel (SNF) casks. This assessment was performed as part of a broader effort to assess issues and uncertainties related to the continued safety of casks during extended storage and transportability following extended storage periods. Detailed analyses crediting the actual as-loaded cask inventory were performed for each of the casks at three decommissioned pressurized water reactor (PWR) sites to determine their characteristics relative to regulatory safety criteria for criticality, thermal, and shielding performance.more » These detailed analyses were performed in an automated fashion by employing a comprehensive and integrated data and analysis tool—Used Nuclear Fuel-Storage, Transportation & Disposal Analysis Resource and Data System (UNF-ST&DARDS). Calculated uncredited criticality margins from 0.07 to almost 0.30 Δk eff were observed; calculated decay heat margins ranged from 4 to almost 22 kW (as of 2014); and significant uncredited transportation dose rate margins were also observed. The results demonstrate that, at least for the casks analyzed here, significant uncredited safety margins are available that could potentially be used to compensate for SNF assembly and canister structural performance related uncertainties associated with long-term storage and subsequent transportation. The results also suggest that these inherent margins associated with how casks are loaded could support future changes in cask licensing to directly or indirectly credit the margins. Work continues to quantify the uncredited safety margins in the SNF casks loaded at other nuclear reactor sites.« less

Exploring relationships between hospital patient safety culture and Consumer Reports safety scores.

PubMed

Smith, Scott Alan; Yount, Naomi; Sorra, Joann

2017-02-16

A number of private and public companies calculate and publish proprietary hospital patient safety scores based on publicly available quality measures initially reported by the U.S. federal government. This study examines whether patient safety culture perceptions of U.S. hospital staff in a large national survey are related to publicly reported patient safety ratings of hospitals. The Agency for Healthcare Research and Quality Hospital Survey on Patient Safety Culture (Hospital SOPS) assesses provider and staff perceptions of hospital patient safety culture. Consumer Reports (CR), a U.S. based non-profit organization, calculates and shares with its subscribers a Hospital Safety Score calculated annually from patient experience survey data and outcomes data gathered from federal databases. Linking data collected during similar time periods, we analyzed relationships between staff perceptions of patient safety culture composites and the CR Hospital Safety Score and its five components using multiple multivariate linear regressions. We analyzed data from 164 hospitals, with patient safety culture survey responses from 140,316 providers and staff, with an average of 856 completed surveys per hospital and an average response rate per hospital of 56%. Higher overall Hospital SOPS composite average scores were significantly associated with higher overall CR Hospital Safety Scores (β = 0.24, p < 0.05). For 10 of the 12 Hospital SOPS composites, higher patient safety culture scores were associated with higher CR patient experience scores on communication about medications and discharge. This study found a relationship between hospital staff perceptions of patient safety culture and the Consumer Reports Hospital Safety Score, which is a composite of patient experience and outcomes data from federal databases. As hospital managers allocate resources to improve patient safety culture within their organizations, their efforts may also indirectly improve consumer

10 CFR 830.204 - Documented safety analysis.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Documented safety analysis. 830.204 Section 830.204 Energy DEPARTMENT OF ENERGY NUCLEAR SAFETY MANAGEMENT Safety Basis Requirements § 830.204 Documented safety analysis... approval from DOE for the methodology used to prepare the documented safety analysis for the facility...

Nursing workload, patient safety incidents and mortality: an observational study from Finland

PubMed Central

Kinnunen, Marina; Saarela, Jan

2018-01-01

Objective To investigate whether the daily workload per nurse (Oulu Patient Classification (OPCq)/nurse) as measured by the RAFAELA system correlates with different types of patient safety incidents and with patient mortality, and to compare the results with regressions based on the standard patients/nurse measure. Setting We obtained data from 36 units from four Finnish hospitals. One was a tertiary acute care hospital, and the three others were secondary acute care hospitals. Participants Patients’ nursing intensity (249 123 classifications), nursing resources, patient safety incidents and patient mortality were collected on a daily basis during 1 year, corresponding to 12 475 data points. Associations between OPC/nurse and patient safety incidents or mortality were estimated using unadjusted logistic regression models, and models that adjusted for ward-specific effects, and effects of day of the week, holiday and season. Primary and secondary outcome measures Main outcome measures were patient safety incidents and death of a patient. Results When OPC/nurse was above the assumed optimal level, the adjusted odds for a patient safety incident were 1.24 (95% CI 1.08 to 1.42) that of the assumed optimal level, and 0.79 (95% CI 0.67 to 0.93) if it was below the assumed optimal level. Corresponding estimates for patient mortality were 1.43 (95% CI 1.18 to 1.73) and 0.78 (95% CI 0.60 to 1.00), respectively. As compared with the patients/nurse classification, models estimated on basis of the RAFAELA classification system generally provided larger effect sizes, greater statistical power and better model fit, although the difference was not very large. Net benefits as calculated on the basis of decision analysis did not provide any clear evidence on which measure to prefer. Conclusions We have demonstrated an association between daily workload per nurse and patient safety incidents and mortality. Current findings need to be replicated by future studies. PMID

Mathematical calculation skills required for drug administration in undergraduate nursing students to ensure patient safety: A descriptive study: Drug calculation skills in nursing students.

PubMed

Bagnasco, Annamaria; Galaverna, Lucia; Aleo, Giuseppe; Grugnetti, Anna Maria; Rosa, Francesca; Sasso, Loredana

2016-01-01

In the literature we found many studies that confirmed our concerns about nursing students' poor maths skills that directly impact on their ability to correctly calculate drug dosages with very serious consequences for patient safety. The aim of our study was to explore where students had most difficulty and identify appropriate educational interventions to bridge their mathematical knowledge gaps. This was a quali-quantitative descriptive study that included a sample of 726 undergraduate nursing students. We identified exactly where students had most difficulty and identified appropriate educational interventions to bridge their mathematical knowledge gaps. We found that the undergraduate nursing students mainly had difficulty with basic maths principles. Specific learning interventions are needed to improve their basic maths skills and their dosage calculation skills. For this purpose, we identified safeMedicate and eDose (Authentic World Ltd.), only that they are only available in English. In the near future we hope to set up a partnership to work together on the Italian version of these tools. Copyright © 2015 Elsevier Ltd. All rights reserved.

Relativistic well-tempered Gaussian basis sets for helium through mercury

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

Okada, S.; Matsuoka, O.

1989-10-01

Exponent parameters of the nonrelativistically optimized well-tempered Gaussian basis sets of Huzinaga and Klobukowski have been employed for Dirac--Fock--Roothaan calculations without their reoptimization. For light atoms He (atomic number {ital Z}=2)--Rh ({ital Z}=45), the number of exponent parameters used has been the same as the nonrelativistic basis sets and for heavier atoms Pd ({ital Z}=46)--Hg({ital Z}=80), two 2{ital p} (and three 3{ital d}) Gaussian basis functions have been augmented. The scheme of kinetic energy balance and the uniformly charged sphere model of atomic nuclei have been adopted. The qualities of the calculated basis sets are close to the Dirac--Fock limit.

42 CFR 485.701 - Basis and scope.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Therapy and Speech-Language Pathology Services § 485.701 Basis and scope. This subpart implements section 1861(p)(4) of the Act, which— (a) Defines outpatient physical therapy and speech pathology services; (b... records; and (c) Authorizes the Secretary to establish by regulation other health and safety requirements...

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis.

PubMed

Wilhelm, Jan; Seewald, Patrick; Del Ben, Mauro; Hutter, Jürg

2016-12-13

We present an algorithm for computing the correlation energy in the random phase approximation (RPA) in a Gaussian basis requiring [Formula: see text] operations and [Formula: see text] memory. The method is based on the resolution of the identity (RI) with the overlap metric, a reformulation of RI-RPA in the Gaussian basis, imaginary time, and imaginary frequency integration techniques, and the use of sparse linear algebra. Additional memory reduction without extra computations can be achieved by an iterative scheme that overcomes the memory bottleneck of canonical RPA implementations. We report a massively parallel implementation that is the key for the application to large systems. Finally, cubic-scaling RPA is applied to a thousand water molecules using a correlation-consistent triple-ζ quality basis.

10 CFR Appendix A to Subpart B of... - General Statement of Safety Basis Policy

Code of Federal Regulations, 2012 CFR

2012-01-01

... with DOE Policy 450.2A, “Identifying, Implementing and Complying with Environment, Safety and Health..., safety, and health into work planning and execution (48 CFR 970.5223-1, Integration of Environment...) Using the method in DOE-STD-1120-98, Integration of Environment, Safety, and Health into Facility...

10 CFR Appendix A to Subpart B of... - General Statement of Safety Basis Policy

Code of Federal Regulations, 2014 CFR

2014-01-01

... with DOE Policy 450.2A, “Identifying, Implementing and Complying with Environment, Safety and Health..., safety, and health into work planning and execution (48 CFR 970.5223-1, Integration of Environment...) Using the method in DOE-STD-1120-98, Integration of Environment, Safety, and Health into Facility...

10 CFR Appendix A to Subpart B of... - General Statement of Safety Basis Policy

Code of Federal Regulations, 2013 CFR

2013-01-01

... with DOE Policy 450.2A, “Identifying, Implementing and Complying with Environment, Safety and Health..., safety, and health into work planning and execution (48 CFR 970.5223-1, Integration of Environment...) Using the method in DOE-STD-1120-98, Integration of Environment, Safety, and Health into Facility...

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

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

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

2012-07-01

The AP1000{sup R} plant is an 1100-MWe pressurized water reactor with passive safety features and extensive plant simplifications that enhance construction, operation, maintenance, safety and cost. The passive safety features are designed to function without safety-grade support systems such as component cooling water, service water, compressed air or HVAC. The AP1000 passive safety features achieve and maintain safe shutdown in case of a design-basis accident for 72 hours without need for operator action, meeting the expectations provided in the European Utility Requirements and the Utility Requirement Document for passive plants. Limited operator actions may be required to maintain safe conditionsmore » in the spent fuel pool (SFP) via passive means. This safety approach therefore minimizes the reliance on operator action for accident mitigation, and this paper examines the operator interaction with the Human-System Interface (HSI) as the severity of an accident increases from an anticipated transient to a design basis accident and finally, to a beyond-design-basis event. The AP1000 Control Room design provides an extremely effective environment for addressing the first 72 hours of design-basis events and transients, providing ease of information dissemination and minimal reliance upon operator actions. Symptom-based procedures including Emergency Operating Procedures (EOPs), Abnormal Operating Procedures (AOPs) and Alarm Response Procedures (ARPs) are used to mitigate design basis transients and accidents. Use of the Computerized Procedure System (CPS) aids the operators during mitigation of the event. The CPS provides cues and direction to the operators as the event progresses. If the event becomes progressively worse or lasts longer than 72 hours, and depending upon the nature of failures that may have occurred, minimal operator actions may be required outside of the control room in areas that have been designed to be accessible using components that have

Basis set limit and systematic errors in local-orbital based all-electron DFT

NASA Astrophysics Data System (ADS)

Blum, Volker; Behler, Jörg; Gehrke, Ralf; Reuter, Karsten; Scheffler, Matthias

2006-03-01

With the advent of efficient integration schemes,^1,2 numeric atom-centered orbitals (NAO's) are an attractive basis choice in practical density functional theory (DFT) calculations of nanostructured systems (surfaces, clusters, molecules). Though all-electron, the efficiency of practical implementations promises to be on par with the best plane-wave pseudopotential codes, while having a noticeably higher accuracy if required: Minimal-sized effective tight-binding like calculations and chemically accurate all-electron calculations are both possible within the same framework; non-periodic and periodic systems can be treated on equal footing; and the localized nature of the basis allows in principle for O(N)-like scaling. However, converging an observable with respect to the basis set is less straightforward than with competing systematic basis choices (e.g., plane waves). We here investigate the basis set limit of optimized NAO basis sets in all-electron calculations, using as examples small molecules and clusters (N2, Cu2, Cu4, Cu10). meV-level total energy convergence is possible using <=50 basis functions per atom in all cases. We also find a clear correlation between the errors which arise from underconverged basis sets, and the system geometry (interatomic distance). ^1 B. Delley, J. Chem. Phys. 92, 508 (1990), ^2 J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).

Midbond basis functions for weakly bound complexes

NASA Astrophysics Data System (ADS)

Shaw, Robert A.; Hill, J. Grant

2018-06-01

Weakly bound systems present a difficult problem for conventional atom-centred basis sets due to large separations, necessitating the use of large, computationally expensive bases. This can be remedied by placing a small number of functions in the region between molecules in the complex. We present compact sets of optimised midbond functions for a range of complexes involving noble gases, alkali metals and small molecules for use in high accuracy coupled -cluster calculations, along with a more robust procedure for their optimisation. It is shown that excellent results are possible with double-zeta quality orbital basis sets when a few midbond functions are added, improving both the interaction energy and the equilibrium bond lengths of a series of noble gas dimers by 47% and 8%, respectively. When used in conjunction with explicitly correlated methods, near complete basis set limit accuracy is readily achievable at a fraction of the cost that using a large basis would entail. General purpose auxiliary sets are developed to allow explicitly correlated midbond function studies to be carried out, making it feasible to perform very high accuracy calculations on weakly bound complexes.

10 CFR 830.206 - Preliminary documented safety analysis.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Preliminary documented safety analysis. 830.206 Section 830.206 Energy DEPARTMENT OF ENERGY NUCLEAR SAFETY MANAGEMENT Safety Basis Requirements § 830.206 Preliminary documented safety analysis. If construction begins after December 11, 2000, the contractor...

Authorization basis requirements comparison report

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

Brantley, W.M.

The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documentsmore » that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation.« less

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

NASA Astrophysics Data System (ADS)

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

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

PubMed

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.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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 (C60). 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.

Improved Algorithm For Finite-Field Normal-Basis Multipliers

NASA Technical Reports Server (NTRS)

Wang, C. C.

1989-01-01

Improved algorithm reduces complexity of calculations that must precede design of Massey-Omura finite-field normal-basis multipliers, used in error-correcting-code equipment and cryptographic devices. Algorithm represents an extension of development reported in "Algorithm To Design Finite-Field Normal-Basis Multipliers" (NPO-17109), NASA Tech Briefs, Vol. 12, No. 5, page 82.

Safety equipment list for the 241-SY-101 RAPID mitigation project

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

MORRIS, K.L.

1999-06-29

This document provides the safety classification for the safety (safety class and safety RAPID Mitigation Project. This document is being issued as the project SEL until the supporting authorization basis documentation, this document will be superseded by the TWRS SEL (LMHC 1999), documentation istlralized. Upon implementation of the authorization basis significant) structures, systems, and components (SSCS) associated with the 241-SY-1O1 which will be updated to include the information contained herein.

Integrated deterministic and probabilistic safety analysis for safety assessment of nuclear power plants

DOE PAGES

Di Maio, Francesco; Zio, Enrico; Smith, Curtis; ...

2015-07-06

The present special issue contains an overview of the research in the field of Integrated Deterministic and Probabilistic Safety Assessment (IDPSA) of Nuclear Power Plants (NPPs). Traditionally, safety regulation for NPPs design and operation has been based on Deterministic Safety Assessment (DSA) methods to verify criteria that assure plant safety in a number of postulated Design Basis Accident (DBA) scenarios. Referring to such criteria, it is also possible to identify those plant Structures, Systems, and Components (SSCs) and activities that are most important for safety within those postulated scenarios. Then, the design, operation, and maintenance of these “safety-related” SSCs andmore » activities are controlled through regulatory requirements and supported by Probabilistic Safety Assessment (PSA).« less

Safety performance factor.

PubMed

Venkataraman, Naray

2008-01-01

Workplace safety performance is computed using frequency rate (FR) and severity rate (SR). Only work time lost due to occupational incidents that need to be reported is counted. FR and SR are the 2 most important safety performance indicators that are applied universally; however, calculations differ from country to country. All injuries and time lost should be considered while calculating safety performance. The extent of severity does not matter as every incident is counted. So, a new factor has to be defined; it should be based on the hours or days lost due to each occupational incident, irrespective of its severity. The new safety performance factor is defined as the average human-hour unit lost due to occupational accidents/incidents, including fatalities, first-aid incidents, bruises and cuts. The formula is simple and easy to apply.

Quantum chemical calculations of glycine glutaric acid

NASA Astrophysics Data System (ADS)

Arioǧlu, ćaǧla; Tamer, Ömer; Avci, Davut; Atalay, Yusuf

2017-02-01

Density functional theory (DFT) calculations of glycine glutaric acid were performed by using B3LYP levels with 6-311++G(d,p) basis set. The theoretical structural parameters such as bond lengths and bond angles are in a good agreement with the experimental values of the title compound. HOMO and LUMO energies were calculated, and the obtained energy gap shows that charge transfer occurs in the title compound. Vibrational frequencies were calculated and compare with experimental ones. 3D molecular surfaces of the title compound were simulated using the same level and basis set. Finally, the 13C and 1H NMR chemical shift values were calculated by the application of the gauge independent atomic orbital (GIAO) method.

10 CFR 830.203 - Unreviewed safety question process.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Unreviewed safety question process. 830.203 Section 830.203 Energy DEPARTMENT OF ENERGY NUCLEAR SAFETY MANAGEMENT Safety Basis Requirements § 830.203 Unreviewed safety question process. (a) The contractor responsible for a hazard category 1, 2, or 3 DOE...

Employee Safety Motivation: perspectives and measures on the basis of the Self-Determination theory.

PubMed

Mariani, M G; Soldà, Bianca Lara; Curcuruto, M

2015-09-09

There is a growing body of literature demonstrating that employee's safety behaviour is largely influenced by their motivation to work safely. The Self-Determination Theory, which proposes a multidimensional conceptualization of motivation, is now established in various domains of the academic field (Healthcare, Education, Psychopathology, Organizations, Sport etc.). However, there are few publications concerning its use in the analysis of motivation in a safety context, where it constitutes a new topic of study. The aim of this study was to develop and validate the Italian version of the Self-Determined Safety Motivation Scale and analyze the psychometric properties of the scale in terms of construct validity. The research involved 387 Italian employees from three companies, who occupied medium-low levels in the organizational hierarchy. A good level of psychometric properties was shown. The Italian version of the Self-Determined Safety Motivation Scale is a reliable and valid instrument to assess safety motivation.

A new parallel algorithm of MP2 energy calculations.

PubMed

Ishimura, Kazuya; Pulay, Peter; Nagase, Shigeru

2006-03-01

A new parallel algorithm has been developed for second-order Møller-Plesset perturbation theory (MP2) energy calculations. Its main projected applications are for large molecules, for instance, for the calculation of dispersion interaction. Tests on a moderate number of processors (2-16) show that the program has high CPU and parallel efficiency. Timings are presented for two relatively large molecules, taxol (C(47)H(51)NO(14)) and luciferin (C(11)H(8)N(2)O(3)S(2)), the former with the 6-31G* and 6-311G** basis sets (1,032 and 1,484 basis functions, 164 correlated orbitals), and the latter with the aug-cc-pVDZ and aug-cc-pVTZ basis sets (530 and 1,198 basis functions, 46 correlated orbitals). An MP2 energy calculation on C(130)H(10) (1,970 basis functions, 265 correlated orbitals) completed in less than 2 h on 128 processors.

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2017-06-01

With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which—when stripped of BSSE—is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions. Both gCP and DFT-C are evaluated against the traditional Boys-Bernardi counterpoise correction across a set of 3402 non-covalent binding energies and isomerization energies. We find that the DFT-C method represents a significant improvement over gCP, particularly for non-covalently-interacting molecular clusters. Moreover, DFT-C is transferable among density functionals and can be combined with existing functionals—such as B97M-V—to recover large-basis results at a fraction of the cost.

Recent findings relating to firefighter safety zones

Treesearch

Bret Butler; Russ Parsons; William Mell

2015-01-01

Designation of safety zones is a primary duty of all wildland firefighters. Unfortunately, information regarding what constitutes an adequate safety zone is inadequately defined. Measurements of energy release from wildland fires have been used to develop an empirically based safety zone guideline. The basis for this work is described here.

The effect of safety initiatives on safety performance: a longitudinal study.

PubMed

Hoonakker, Peter; Loushine, Todd; Carayon, Pascale; Kallman, James; Kapp, Andrew; Smith, Michael J

2005-07-01

Construction industry is one of the most dangerous industries, not only in the USA, but worldwide. In this longitudinal study we examined the effects of safety initiatives on the safety performance of construction companies. One of the measures commonly used in the USA to track a company's safety performance is the experience modification rate (EMR). The EMR is based on the company's safety records (injury claims) from the past three full years and is used to calculate the workers' compensation insurance premiums. In a longitudinal study, we studied the effects of safety efforts and initiatives on the EMR. The results show that safety initiatives and money spent on safety do improve safety performance, but only over time.

Transportation Safety Information Report : Second Quarter 1984

DOT National Transportation Integrated Search

1984-01-01

The "Transportation Safety Information Report" is a compendium of selected national-level transportation safety statistics for all modes of transportation. The report presents and compares data on a monthly and quarterly basis for transportation fata...

Transportation Safety Information Report : Second Quarter 1985

DOT National Transportation Integrated Search

1985-10-01

The "Transportation Safety Information Report" is a compendium of selected national-level transportation safety statistics for all modes of transportation. The report presents and compares data on a monthly and quarterly basis for transportation fata...

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.; Knizia, Gerald; Werner, Hans-Joachim

2009-11-01

Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies calculated with explicitly correlated MP2-F12 and CCSD(T)-F12b methods have been investigated using a Schwenke-style approach for molecules containing both first and second row atoms. Extrapolation coefficients that are optimal for molecular systems containing first row elements differ from those optimized for second row analogs, hence values optimized for a combined set of first and second row systems are also presented. The new coefficients are shown to produce excellent results in both Schwenke-style and equivalent power-law-based two-point CBS extrapolations, with the MP2-F12/cc-pV(D,T)Z-F12 extrapolations producing an average error of just 0.17 mEh with a maximum error of 0.49 for a collection of 23 small molecules. The use of larger basis sets, i.e., cc-pV(T,Q)Z-F12 and aug-cc-pV(Q,5)Z, in extrapolations of the MP2-F12 correlation energy leads to average errors that are smaller than the degree of confidence in the reference data (˜0.1 mEh). The latter were obtained through use of very large basis sets in MP2-F12 calculations on small molecules containing both first and second row elements. CBS limits obtained from optimized coefficients for conventional MP2 are only comparable to the accuracy of the MP2-F12/cc-pV(D,T)Z-F12 extrapolation when the aug-cc-pV(5+d)Z and aug-cc-pV(6+d)Z basis sets are used. The CCSD(T)-F12b correlation energy is extrapolated as two distinct parts: CCSD-F12b and (T). While the CCSD-F12b extrapolations with smaller basis sets are statistically less accurate than those of the MP2-F12 correlation energies, this is presumably due to the slower basis set convergence of the CCSD-F12b method compared to MP2-F12. The use of larger basis sets in the CCSD-F12b extrapolations produces correlation energies with accuracies exceeding the confidence in the reference data (also obtained in large basis set F12 calculations). It is demonstrated that the use

Safety analysts training

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

Bolton, P.

The purpose of this task was to support ESH-3 in providing Airborne Release Fraction and Respirable Fraction training to safety analysts at LANL who perform accident analysis, hazard analysis, safety analysis, and/or risk assessments at nuclear facilities. The task included preparation of materials for and the conduct of two 3-day training courses covering the following topics: safety analysis process; calculation model; aerosol physic concepts for safety analysis; and overview of empirically derived airborne release fractions and respirable fractions.

Querying Safety Cases

NASA Technical Reports Server (NTRS)

Denney, Ewen W.; Naylor, Dwight; Pai, Ganesh

2014-01-01

Querying a safety case to show how the various stakeholders' concerns about system safety are addressed has been put forth as one of the benefits of argument-based assurance (in a recent study by the Health Foundation, UK, which reviewed the use of safety cases in safety-critical industries). However, neither the literature nor current practice offer much guidance on querying mechanisms appropriate for, or available within, a safety case paradigm. This paper presents a preliminary approach that uses a formal basis for querying safety cases, specifically Goal Structuring Notation (GSN) argument structures. Our approach semantically enriches GSN arguments with domain-specific metadata that the query language leverages, along with its inherent structure, to produce views. We have implemented the approach in our toolset AdvoCATE, and illustrate it by application to a fragment of the safety argument for an Unmanned Aircraft System (UAS) being developed at NASA Ames. We also discuss the potential practical utility of our query mechanism within the context of the existing framework for UAS safety assurance.

OECD/NEA expert group on uncertainty analysis for criticality safety assessment: Results of benchmark on sensitivity calculation (phase III)

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

Ivanova, T.; Laville, C.; Dyrda, J.

2012-07-01

The sensitivities of the k{sub eff} eigenvalue to neutron cross sections have become commonly used in similarity studies and as part of the validation algorithm for criticality safety assessments. To test calculations of the sensitivity coefficients, a benchmark study (Phase III) has been established by the OECD-NEA/WPNCS/EG UACSA (Expert Group on Uncertainty Analysis for Criticality Safety Assessment). This paper presents some sensitivity results generated by the benchmark participants using various computational tools based upon different computational methods: SCALE/TSUNAMI-3D and -1D, MONK, APOLLO2-MORET 5, DRAGON-SUSD3D and MMKKENO. The study demonstrates the performance of the tools. It also illustrates how model simplificationsmore » impact the sensitivity results and demonstrates the importance of 'implicit' (self-shielding) sensitivities. This work has been a useful step towards verification of the existing and developed sensitivity analysis methods. (authors)« less

Calculation of optical properties of dental composites as a basis for determining color impression and penetration depth of laser light

NASA Astrophysics Data System (ADS)

Weniger, Kirsten K.; Muller, Gerhard J.

2005-03-01

In order to achieve esthetic dental restorations, there should be no visible difference between restorative material and treated teeth. This requires a match of the optical properties of both restorative material and natural teeth. These optical properties are determined by absorption and scattering of light emerging not only on the surface but also inside the material. Investigating different dental composites in several shades, a method has been developed to calculate the optical parameters absorption coefficient μa, scattering coefficient μs, anisotropy factor g and reduced scattering coefficient μs'. The method includes sample preparation and measurements of transmittance and reflectance in an integrating sphere spectrometer, followed by inverse Monte Carlo simulations. Determination of optical properties is more precise and comprehensive than with the previously used Kubelka Munk theory because scattering can be looked at separated into pure scattering with the scattering coefficient μs and its direction with the anisotropy factor g. Moreover the use of the inverse Monte Carlo simulation not only minimizes systematic errors and considers the scattering phase function, but also takes into account the measuring geometry. The compilation of a data pool of optical parameters now enables the application of further calculation models as a basis for optimization of the composition of new materials. For example, a prediction of the general color impression for multiple layers can be carried out as well as the calculation of the wavelength dependent penetration depths of light with regard to photo polymerization. Further applications are possible in the area of laser ablation.

Safety analysis report for the Waste Storage Facility. Revision 2

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

Bengston, S.J.

1994-05-01

This safety analysis report outlines the safety concerns associated with the Waste Storage Facility located in the Radioactive Waste Management Complex at the Idaho National Engineering Laboratory. The three main objectives of the report are: define and document a safety basis for the Waste Storage Facility activities; demonstrate how the activities will be carried out to adequately protect the workers, public, and environment; and provide a basis for review and acceptance of the identified risk that the managers, operators, and owners will assume.

Polarized atomic orbitals for self-consistent field electronic structure calculations

NASA Astrophysics Data System (ADS)

Lee, Michael S.; Head-Gordon, Martin

1997-12-01

We present a new self-consistent field approach which, given a large "secondary" basis set of atomic orbitals, variationally optimizes molecular orbitals in terms of a small "primary" basis set of distorted atomic orbitals, which are simultaneously optimized. If the primary basis is taken as a minimal basis, the resulting functions are termed polarized atomic orbitals (PAO's) because they are valence (or core) atomic orbitals which have distorted or polarized in an optimal way for their molecular environment. The PAO's derive their flexibility from the fact that they are formed from atom-centered linear-combinations of the larger set of secondary atomic orbitals. The variational conditions satisfied by PAO's are defined, and an iterative method for performing a PAO-SCF calculation is introduced. We compare the PAO-SCF approach against full SCF calculations for the energies, dipoles, and molecular geometries of various molecules. The PAO's are potentially useful for studying large systems that are currently intractable with larger than minimal basis sets, as well as offering potential interpretative benefits relative to calculations in extended basis sets.

The Evolution of System Safety at NASA

NASA Technical Reports Server (NTRS)

Dezfuli, Homayoon; Everett, Chris; Groen, Frank

2014-01-01

The NASA system safety framework is in the process of change, motivated by the desire to promote an objectives-driven approach to system safety that explicitly focuses system safety efforts on system-level safety performance, and serves to unify, in a purposeful manner, safety-related activities that otherwise might be done in a way that results in gaps, redundancies, or unnecessary work. An objectives-driven approach to system safety affords more flexibility to determine, on a system-specific basis, the means by which adequate safety is achieved and verified. Such flexibility and efficiency is becoming increasingly important in the face of evolving engineering modalities and acquisition models, where, for example, NASA will increasingly rely on commercial providers for transportation services to low-earth orbit. A key element of this objectives-driven approach is the use of the risk-informed safety case (RISC): a structured argument, supported by a body of evidence, that provides a compelling, comprehensible and valid case that a system is or will be adequately safe for a given application in a given environment. The RISC addresses each of the objectives defined for the system, providing a rational basis for making informed risk acceptance decisions at relevant decision points in the system life cycle.

10 CFR Appendix A to Subpart B of... - General Statement of Safety Basis Policy

Code of Federal Regulations, 2011 CFR

2011-01-01

... for the design and construction of a new DOE nuclear facility or a major modification to an existing... acceptable nuclear safety design criteria for use in preparing a preliminary documented safety analysis. As a... mitigate hazards to workers, the public, or the environment. They include (1) physical, design, structural...

CCSDT calculations of molecular equilibrium geometries

NASA Astrophysics Data System (ADS)

Halkier, Asger; Jørgensen, Poul; Gauss, Jürgen; Helgaker, Trygve

1997-08-01

CCSDT equilibrium geometries of CO, CH 2, F 2, HF, H 2O and N 2 have been calculated using the correlation-consistent cc-pVXZ basis sets. Similar calculations have been performed for SCF, CCSD and CCSD(T). In general, bond lengths decrease when improving the basis set and increase when improving the N-electron treatment. CCSD(T) provides an excellent approximation to CCSDT for bond lengths as the largest difference between CCSDT and CCSD(T) is 0.06 pm. At the CCSDT/cc-pVQZ level, basis set deficiencies, neglect of higher-order excitations, and incomplete treatment of core-correlation all give rise to errors of a few tenths of a pm, but to a large extent, these errors cancel. The CCSDT/cc-pVQZ bond lengths deviate on average only by 0.11 pm from experiment.

Current Sports: Medicine Issues. Annual Safety Education Review--1973.

ERIC Educational Resources Information Center

Craig, Timothy T., Ed.

This document is a collection of papers whose theme is sports safety. Section one, "Government Interest in Sports Safety," includes an article on Washington, D.C.'s focus on sports safety. Section two, "Medical Aspects of Safety in Sports," includes articles regarding the medical basis of restriction from athletics, orthopaedic restrictions, and…

Overview of Energy Systems` safety analysis report programs. Safety Analysis Report Update Program

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

Not Available

1992-03-01

The primary purpose of an Safety Analysis Report (SAR) is to provide a basis for judging the adequacy of a facility`s safety. The SAR documents the safety analyses that systematically identify the hazards posed by the facility, analyze the consequences and risk of potential accidents, and describe hazard control measures that protect the health and safety of the public and employees. In addition, some SARs document, as Technical Safety Requirements (TSRs, which include Technical Specifications and Operational Safety Requirements), technical and administrative requirements that ensure the facility is operated within prescribed safety limits. SARs also provide conveniently summarized information thatmore » may be used to support procedure development, training, inspections, and other activities necessary to facility operation. This ``Overview of Energy Systems Safety Analysis Report Programs`` Provides an introduction to the programs and processes used in the development and maintenance of the SARs. It also summarizes some of the uses of the SARs within Energy Systems and DOE.« less

Safety assessment of discharge chute isolation barrier preparation and installation. Revision 1

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

Meichle, R.H.

1994-10-10

This revision responds to RL comments and increases the discussion of the ``effective hazard categorization`` and the readiness review basis. The safety assessment is made for the activities for the preparation and installation of the discharge chute isolation barriers. The safety assessment includes a hazard assessment and comparison of potential accidents/events to those addressed by the current safety basis documentation. No significant hazards were identified. An evaluation against the USQ evaluation questions were made and the determination made that the activities do not represent a USQ. Hazard categorization techniques were used to provide a basis for readiness review classification.

Safety and Security Interface Technology Initiative

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

Dr. Michael A. Lehto; Kevin J. Carroll; Dr. Robert Lowrie

Safety and Security Interface Technology Initiative Mr. Kevin J. Carroll Dr. Robert Lowrie, Dr. Micheal Lehto BWXT Y12 NSC Oak Ridge, TN 37831 865-576-2289/865-241-2772 carrollkj@y12.doe.gov Work Objective. Earlier this year, the Energy Facility Contractors Group (EFCOG) was asked to assist in developing options related to acceleration deployment of new security-related technologies to assist meeting design base threat (DBT) needs while also addressing the requirements of 10 CFR 830. NNSA NA-70, one of the working group participants, designated this effort the Safety and Security Interface Technology Initiative (SSIT). Relationship to Workshop Theme. “Supporting Excellence in Operations Through Safety Analysis,” (workshop theme)more » includes security and safety personnel working together to ensure effective and efficient operations. One of the specific workshop elements listed in the call for papers is “Safeguards/Security Integration with Safety.” This paper speaks directly to this theme. Description of Work. The EFCOG Safety Analysis Working Group (SAWG) and the EFCOG Security Working Group formed a core team to develop an integrated process involving both safety basis and security needs allowing achievement of the DBT objectives while ensuring safety is appropriately considered. This effort garnered significant interest, starting with a two day breakout session of 30 experts at the 2006 Safety Basis Workshop. A core team was formed, and a series of meetings were held to develop that process, including safety and security professionals, both contractor and federal personnel. A pilot exercise held at Idaho National Laboratory (INL) in mid-July 2006 was conducted as a feasibility of concept review. Work Results. The SSIT efforts resulted in a topical report transmitted from EFCOG to DOE/NNSA in August 2006. Elements of the report included: Drivers and Endstate, Control Selections Alternative Analysis Process, Terminology Crosswalk, Safety Basis

Vehicle fires and fire safety in tunnels

DOT National Transportation Integrated Search

2002-09-20

Tunnels present what is arguably the most hazardous environment, from the point of view of fire safety, that members of the public ever experience. The fire safety design of tunnels is carried out by tunnel engineers on the basis of a potential fire ...

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

PubMed

Hill, J Grant

2013-09-30

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

Spinon excitation spectra of the J1-J2 chain from analytical calculations in the dimer basis and exact diagonalization

NASA Astrophysics Data System (ADS)

Lavarélo, Arthur; Roux, Guillaume

2014-10-01

The excitation spectrum of the frustrated spin-1/2 Heisenberg chain is reexamined using variational and exact diagonalization calculations. We show that the overlap matrix of the short-range resonating valence bond states basis can be inverted which yields tractable equations for single and two spinons excitations. Older results are recovered and new ones, such as the bond-state dispersion relation and its size with momentum at the Majumdar-Ghosh point are found. In particular, this approach yields a gap opening at J 2 = 0.25 J 1 and an onset of incommensurability in the dispersion relation at J 2 = 9/17 J 1 as in [S. Brehmer et al., J. Phys.: Condens. Matter 10, 1103 (1998)]. These analytical results provide a good support for the understanding of exact diagonalization spectra, assuming an independent spinons picture.

Relativistic well-tempered Gaussian basis sets for helium through mercury. Breit interaction included

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

Okada, S.; Shinada, M.; Matsuoka, O.

1990-10-01

A systematic calculation of new relativistic Gaussian basis sets is reported. The new basis sets are similar to the previously reported ones (J. Chem. Phys. {bold 91}, 4193 (1989)), but, in the calculation, the Breit interaction has been explicitly included besides the Dirac--Coulomb Hamiltonian. They have been adopted for the calculation of the self-consistent field effect on the Breit interaction energies and are expected to be useful for the studies on higher-order effects such as the electron correlations and other quantum electrodynamical effects.

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

NASA Astrophysics Data System (ADS)

Balabanov, Nikolai B.; Peterson, Kirk A.

2005-08-01

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

Comparative safety assessment of plant-derived foods.

PubMed

Kok, E J; Keijer, J; Kleter, G A; Kuiper, H A

2008-02-01

The second generation of genetically modified (GM) plants that are moving towards the market are characterized by modifications that may be more complex and traits that more often are to the benefit of the consumer. These developments will have implications for the safety assessment of the resulting plant products. In part of the cases the same crop plant can, however, also be obtained by 'conventional' breeding strategies. The breeder will decide on a case-by-case basis what will be the best strategy to reach the set target and whether genetic modification will form part of this strategy. This article discusses important aspects of the safety assessment of complex products derived from newly bred plant varieties obtained by different breeding strategies. On the basis of this overview, we conclude that the current process of the safety evaluation of GM versus conventionally bred plants is not well balanced. GM varieties are elaborately assessed, yet at the same time other crop plants resulting from conventional breeding strategies may warrant further food safety assessment for the benefit of the consumer. We propose to develop a general screening frame for all newly developed plant varieties to select varieties that cannot, on the basis of scientific criteria, be considered as safe as plant varieties that are already on the market.

Stability Test for Transient-Temperature Calculations

NASA Technical Reports Server (NTRS)

Campbell, W.

1984-01-01

Graphical test helps assure numerical stability of calculations of transient temperature or diffusion in composite medium. Rectangular grid forms basis of two-dimensional finite-difference model for heat conduction or other diffusion like phenomena. Model enables calculation of transient heat transfer among up to four different materials that meet at grid point.

Good practices on cost - effective road infrastructure safety investments.

PubMed

Yannis, George; Papadimitriou, Eleonora; Evgenikos, Petros; Dragomanovits, Anastasios

2016-12-01

The paper presents the findings of a research project aiming to quantify and subsequently classify several infrastructure-related road safety measures, based on the international experience attained through extensive and selected literature review and additionally on a full consultation process including questionnaire surveys addressed to experts and relevant workshops. Initially, a review of selected research reports was carried out and an exhaustive list of road safety infrastructure investments covering all types of infrastructure was compiled. Individual investments were classified according to the infrastructure investment area and the type of investment and were thereafter analysed on the basis of key safety components. These investments were subsequently ranked in relation to their safety effects and implementation costs and on the basis of this ranking, a set of five most promising investments was selected for an in-depth analysis. The results suggest that the overall cost effectiveness of a road safety infrastructure investment is not always in direct correlation with the safety effect and is recommended that cost-benefit ratios and safety effects are always examined in conjunction with each other in order to identify the optimum solution for a specific road safety problem in specific conditions and with specific objectives.

A system safety model for developmental aircraft programs

NASA Technical Reports Server (NTRS)

Amberboy, E. J.; Stokeld, R. L.

1982-01-01

Basic tenets of safety as applied to developmental aircraft programs are presented. The integration of safety into the project management aspects of planning, organizing, directing and controlling is illustrated by examples. The basis for project management use of safety and the relationship of these management functions to 'real-world' situations is presented. The rationale which led to the safety-related project decision and the lessons learned as they may apply to future projects are presented.

Wavelets in electronic structure calculations

NASA Astrophysics Data System (ADS)

Modisette, Jason Perry

1997-09-01

Ab initio calculations of the electronic structure of bulk materials and large clusters are not possible on today's computers using current techniques. The storage and diagonalization of the Hamiltonian matrix are the limiting factors in both memory and execution time. The scaling of both quantities with problem size can be reduced by using approximate diagonalization or direct minimization of the total energy with respect to the density matrix in conjunction with a localized basis. Wavelet basis members are much more localized than conventional bases such as Gaussians or numerical atomic orbitals. This localization leads to sparse matrices of the operators that arise in SCF multi-electron calculations. We have investigated the construction of the one-electron Hamiltonian, and also the effective one- electron Hamiltonians that appear in density-functional and Hartree-Fock theories. We develop efficient methods for the generation of the kinetic energy and potential matrices, the Hartree and exchange potentials, and the local exchange-correlation potential of the LDA. Test calculations are performed on one-electron problems with a variety of potentials in one and three dimensions.

Analysis of radiation safety for Small Modular Reactor (SMR) on PWR-100 MWe type

NASA Astrophysics Data System (ADS)

Udiyani, P. M.; Husnayani, I.; Deswandri; Sunaryo, G. R.

2018-02-01

Indonesia as an archipelago country, including big, medium and small islands is suitable to construction of Small Medium/Modular reactors. Preliminary technology assessment on various SMR has been started, indeed the SMR is grouped into Light Water Reactor, Gas Cooled Reactor, and Solid Cooled Reactor and from its site it is group into Land Based reactor and Water Based Reactor. Fukushima accident made people doubt about the safety of Nuclear Power Plant (NPP), which impact on the public perception of the safety of nuclear power plants. The paper will describe the assessment of safety and radiation consequences on site for normal operation and Design Basis Accident postulation of SMR based on PWR-100 MWe in Bangka Island. Consequences of radiation for normal operation simulated for 3 units SMR. The source term was generated from an inventory by using ORIGEN-2 software and the consequence of routine calculated by PC-Cream and accident by PC Cosyma. The adopted methodology used was based on site-specific meteorological and spatial data. According to calculation by PC-CREAM 08 computer code, the highest individual dose in site area for adults is 5.34E-02 mSv/y in ESE direction within 1 km distance from stack. The result of calculation is that doses on public for normal operation below 1mSv/y. The calculation result from PC Cosyma, the highest individual dose is 1.92.E+00 mSv in ESE direction within 1km distance from stack. The total collective dose (all pathway) is 3.39E-01 manSv, with dominant supporting from cloud pathway. Results show that there are no evacuation countermeasure will be taken based on the regulation of emergency.

Occupational Safety Review of High Technology Facilities

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

Lee Cadwallader

2005-01-31

This report contains reviews of operating experiences, selected accident events, and industrial safety performance indicators that document the performance of the major US DOE magnetic fusion experiments and particle accelerators. These data are useful to form a basis for the occupational safety level at matured research facilities with known sets of safety rules and regulations. Some of the issues discussed are radiation safety, electromagnetic energy exposure events, and some of the more widespread issues of working at height, equipment fires, confined space work, electrical work, and other industrial hazards. Nuclear power plant industrial safety data are also included for comparison.

PWR-related integral safety experiments in the PKL 111 test facility SBLOCA under beyond-design-basis accident conditions

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

Weber, P.; Umminger, K.J.; Schoen, B.

1995-09-01

The thermal hydraulic behavior of a PWR during beyond-design-basis accident scenarios is of vital interest for the verification and optimization of accident management procedures. Within the scope of the German reactor safety research program experiments were performed in the volumetrically scaled PKL 111 test facility by Siemens/KWU. This highly instrumented test rig simulates a KWU-design PWR (1300 MWe). In particular, the latest tests performed related to a SBLOCA with additional system failures, e.g. nitrogen entering the primary system. In the case of a SBLOCA, it is the goal of the operator to put the plant in a condition where themore » decay heat can be removed first using the low pressure emergency core cooling system and then the residual heat removal system. The experimental investigation presented assumed the following beyond-design-basis accident conditions: 0.5% break in a cold leg, 2 of 4 steam generators (SGs) isolated on the secondary side (feedwater- and steam line-valves closed), filled with steam on the primary side, cooldown of the primary system using the remaining two steam generators, high pressure injection system only in the two loops with intact steam generators, if possible no operator actions to reach the conditions for residual heat removal system activation. Furthermore, it was postulated that 2 of the 4 hot leg accumulators had a reduced initial water inventory (increased nitrogen inventory), allowing nitrogen to enter the primary system at a pressure of 15 bar and nearly preventing the heat transfer in the SGs ({open_quotes}passivating{close_quotes} U-tubes). Due to this the heat transfer regime in the intact steam generators changed remarkably. The primary system showed self-regulating system effects and heat transfer improved again (reflux-condenser mode in the U-tube inlet region).« less

Density Functional O(N) Calculations

NASA Astrophysics Data System (ADS)

Ordejón, Pablo

1998-03-01

We have developed a scheme for performing Density Functional Theory calculations with O(N) scaling.(P. Ordejón, E. Artacho and J. M. Soler, Phys. Rev. B, 53), 10441 (1996) The method uses arbitrarily flexible and complete Atomic Orbitals (AO) basis sets. This gives a wide range of choice, from extremely fast calculations with minimal basis sets, to greatly accurate calculations with complete sets. The size-efficiency of AO bases, together with the O(N) scaling of the algorithm, allow the application of the method to systems with many hundreds of atoms, in single processor workstations. I will present the SIESTA code,(D. Sanchez-Portal, P. Ordejón, E. Artacho and J. M. Soler, Int. J. Quantum Chem., 65), 453 (1997) in which the method is implemented, with several LDA, LSD and GGA functionals available, and using norm-conserving, non-local pseudopotentials (in the Kleinman-Bylander form) to eliminate the core electrons. The calculation of static properties such as energies, forces, pressure, stress and magnetic moments, as well as molecular dynamics (MD) simulations capabilities (including variable cell shape, constant temperature and constant pressure MD) are fully implemented. I will also show examples of the accuracy of the method, and applications to large-scale materials and biomolecular systems.

42 CFR 403.253 - Calculation of benefits.

Code of Federal Regulations, 2011 CFR

2011-10-01

... calculated on a net level reserve basis, using appropriate values to account for lapse, mortality, morbidity, and interest, that on the valuation date represents— (A) The present value of expected incurred benefits over the loss ratio calculation period; less— (B) The present value of expected net premiums over...

42 CFR 403.253 - Calculation of benefits.

Code of Federal Regulations, 2014 CFR

2014-10-01

... calculated on a net level reserve basis, using appropriate values to account for lapse, mortality, morbidity, and interest, that on the valuation date represents— (A) The present value of expected incurred benefits over the loss ratio calculation period; less— (B) The present value of expected net premiums over...

42 CFR 403.253 - Calculation of benefits.

Code of Federal Regulations, 2013 CFR

2013-10-01

... calculated on a net level reserve basis, using appropriate values to account for lapse, mortality, morbidity, and interest, that on the valuation date represents— (A) The present value of expected incurred benefits over the loss ratio calculation period; less— (B) The present value of expected net premiums over...

42 CFR 403.253 - Calculation of benefits.

Code of Federal Regulations, 2012 CFR

2012-10-01

... calculated on a net level reserve basis, using appropriate values to account for lapse, mortality, morbidity, and interest, that on the valuation date represents— (A) The present value of expected incurred benefits over the loss ratio calculation period; less— (B) The present value of expected net premiums over...

Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta

NASA Astrophysics Data System (ADS)

van Mourik, Tanja

1999-02-01

The potential energy curves of the rare gas dimers He2, Ne2, and Ar2 have been computed using correlation consistent basis sets ranging from singly augmented aug-cc-pVDZ sets through triply augmented t-aug-cc-pV6Z sets, with the augmented sextuple basis sets being reported herein. Several methods for including electron correlation were investigated, namely Moller-Plesset perturbation theory (MP2, MP3 and MP4) and coupled cluster theory [CCSD and CCSD(T)]. For He2CCSD(T)/d-aug-cc-pV6Z calculations yield a well depth of 7.35cm-1 (10.58K), with an estimated complete basis set (CBS) limit of 7.40cm-1 (10.65K). The latter is smaller than the 'exact' well depth (Aziz, R. A., Janzen, A. R., and Moldover, M. R., 1995, Phys. Rev. Lett., 74, 1586) by about 0.2cm-1 (0.35K). The Ne well depth, computed with the CCSD(T)/d-aug-cc-pV6Z method, is 28.31cm-1 and the estimated CBS limit is 28.4cm-1, approximately 1cm-1 smaller than the empirical potential of Aziz, R. A., and Slaman, M., J., 1989, Chem. Phys., 130, 187. Inclusion of core and core-valence correlation effects has a negligible effect on the Ne well depth, decreasing it by only 0.04cm-1. For Ar2, CCSD(T)/ d-aug-cc-pV6Z calculations yield a well depth of 96.2cm-1. The corresponding HFDID potential of Aziz, R. A., 1993, J. chem. Phys., 99, 4518 predicts of D of 99.7cm-1. Inclusion of core and core-valence effects in Ar increases the well depth and decreases the discrepancy by approximately 1cm-1.

Progress of IRSN R&D on ITER Safety Assessment

NASA Astrophysics Data System (ADS)

Van Dorsselaere, J. P.; Perrault, D.; Barrachin, M.; Bentaib, A.; Gensdarmes, F.; Haeck, W.; Pouvreau, S.; Salat, E.; Seropian, C.; Vendel, J.

2012-08-01

The French "Institut de Radioprotection et de Sûreté Nucléaire" (IRSN), in support to the French "Autorité de Sûreté Nucléaire", is analysing the safety of ITER fusion installation on the basis of the ITER operator's safety file. IRSN set up a multi-year R&D program in 2007 to support this safety assessment process. Priority has been given to four technical issues and the main outcomes of the work done in 2010 and 2011 are summarized in this paper: for simulation of accident scenarios in the vacuum vessel, adaptation of the ASTEC system code; for risk of explosion of gas-dust mixtures in the vacuum vessel, adaptation of the TONUS-CFD code for gas distribution, development of DUST code for dust transport, and preparation of IRSN experiments on gas inerting, dust mobilization, and hydrogen-dust mixtures explosion; for evaluation of the efficiency of the detritiation systems, thermo-chemical calculations of tritium speciation during transport in the gas phase and preparation of future experiments to evaluate the most influent factors on detritiation; for material neutron activation, adaptation of the VESTA Monte Carlo depletion code. The first results of these tasks have been used in 2011 for the analysis of the ITER safety file. In the near future, this R&D global programme may be reoriented to account for the feedback of the latter analysis or for new knowledge.

42 CFR 3.402 - Basis for a civil money penalty.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 42 Public Health 1 2012-10-01 2012-10-01 false Basis for a civil money penalty. 3.402 Section 3... money penalty. (a) General rule. A person who discloses identifiable patient safety work product in knowing or reckless violation of the confidentiality provisions shall be subject to a civil money penalty...

42 CFR 3.402 - Basis for a civil money penalty.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 42 Public Health 1 2011-10-01 2011-10-01 false Basis for a civil money penalty. 3.402 Section 3... money penalty. (a) General rule. A person who discloses identifiable patient safety work product in knowing or reckless violation of the confidentiality provisions shall be subject to a civil money penalty...

42 CFR 3.402 - Basis for a civil money penalty.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 42 Public Health 1 2013-10-01 2013-10-01 false Basis for a civil money penalty. 3.402 Section 3... money penalty. (a) General rule. A person who discloses identifiable patient safety work product in knowing or reckless violation of the confidentiality provisions shall be subject to a civil money penalty...

42 CFR 3.402 - Basis for a civil money penalty.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 42 Public Health 1 2014-10-01 2014-10-01 false Basis for a civil money penalty. 3.402 Section 3... money penalty. (a) General rule. A person who discloses identifiable patient safety work product in knowing or reckless violation of the confidentiality provisions shall be subject to a civil money penalty...

42 CFR 3.402 - Basis for a civil money penalty.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 42 Public Health 1 2010-10-01 2010-10-01 false Basis for a civil money penalty. 3.402 Section 3... money penalty. (a) General rule. A person who discloses identifiable patient safety work product in knowing or reckless violation of the confidentiality provisions shall be subject to a civil money penalty...

Nomogram for sample size calculation on a straightforward basis for the kappa statistic.

PubMed

Hong, Hyunsook; Choi, Yunhee; Hahn, Seokyung; Park, Sue Kyung; Park, Byung-Joo

2014-09-01

Kappa is a widely used measure of agreement. However, it may not be straightforward in some situation such as sample size calculation due to the kappa paradox: high agreement but low kappa. Hence, it seems reasonable in sample size calculation that the level of agreement under a certain marginal prevalence is considered in terms of a simple proportion of agreement rather than a kappa value. Therefore, sample size formulae and nomograms using a simple proportion of agreement rather than a kappa under certain marginal prevalences are proposed. A sample size formula was derived using the kappa statistic under the common correlation model and goodness-of-fit statistic. The nomogram for the sample size formula was developed using SAS 9.3. The sample size formulae using a simple proportion of agreement instead of a kappa statistic and nomograms to eliminate the inconvenience of using a mathematical formula were produced. A nomogram for sample size calculation with a simple proportion of agreement should be useful in the planning stages when the focus of interest is on testing the hypothesis of interobserver agreement involving two raters and nominal outcome measures. Copyright © 2014 Elsevier Inc. All rights reserved.

Inland Waterway Environmental Safety

NASA Astrophysics Data System (ADS)

Reshnyak, Valery; Sokolov, Sergey; Nyrkov, Anatoliy; Budnik, Vlad

2018-05-01

The article presents the results of development of the main components of the environmental safety when operating vessels on inland waterways, which include strategy selection ensuring the environmental safety of vessels, the selection and justification of a complex of environmental technical means, activities to ensure operation of vessels taking into account the environmental technical means. Measures to ensure environmental safety are developed on the basis of the principles aimed at ensuring environmental safety of vessels. They include the development of strategies for the use of environmental protection equipment, which are determined by the conditions for wastewater treatment of purified sewage and oily bilge water as well as technical characteristics of the vessels, the introduction of the process of the out-of-the-vessel processing of ship pollution as a technology for their movement. This must take into account the operating conditions of vessels on different sections of waterways. An algorithm of actions aimed at ensuring ecological safety of operated vessels is proposed.

Assessing the utility of phase-space-localized basis functions: Exploiting direct product structure and a new basis function selection procedure

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

Brown, James, E-mail: 9jhb3@queensu.ca; Carrington, Tucker, E-mail: Tucker.Carrington@queensu.ca

In this paper we show that it is possible to use an iterative eigensolver in conjunction with Halverson and Poirier’s symmetrized Gaussian (SG) basis [T. Halverson and B. Poirier, J. Chem. Phys. 137, 224101 (2012)] to compute accurate vibrational energy levels of molecules with as many as five atoms. This is done, without storing and manipulating large matrices, by solving a regular eigenvalue problem that makes it possible to exploit direct-product structure. These ideas are combined with a new procedure for selecting which basis functions to use. The SG basis we work with is orders of magnitude smaller than themore » basis made by using a classical energy criterion. We find significant convergence errors in previous calculations with SG bases. For sum-of-product Hamiltonians, SG bases large enough to compute accurate levels are orders of magnitude larger than even simple pruned bases composed of products of harmonic oscillator functions.« less

The Dread Factor: How Hazards and Safety Training Influence Learning and Performance

ERIC Educational Resources Information Center

Burke, Michael J.; Salvador, Rommel O.; Smith-Crowe, Kristin; Chan-Serafin, Suzanne; Smith, Alexis; Sonesh, Shirley

2011-01-01

On the basis of hypotheses derived from social and experiential learning theories, we meta-analytically investigated how safety training and workplace hazards impact the development of safety knowledge and safety performance. The results were consistent with an expected interaction between the level of engagement of safety training and hazardous…

Localized basis functions and other computational improvements in variational nonorthogonal basis function methods for quantum mechanical scattering problems involving chemical reactions

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Truhlar, Donald G.

1990-01-01

The Generalized Newton Variational Principle for 3D quantum mechanical reactive scattering is briefly reviewed. Then three techniques are described which improve the efficiency of the computations. First, the fact that the Hamiltonian is Hermitian is used to reduce the number of integrals computed, and then the properties of localized basis functions are exploited in order to eliminate redundant work in the integral evaluation. A new type of localized basis function with desirable properties is suggested. It is shown how partitioned matrices can be used with localized basis functions to reduce the amount of work required to handle the complex boundary conditions. The new techniques do not introduce any approximations into the calculations, so they may be used to obtain converged solutions of the Schroedinger equation.

Spent fuel pool storage calculations using the ISOCRIT burnup credit tool

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

Kucukboyaci, Vefa; Marshall, William BJ J

2012-01-01

In order to conservatively apply burnup credit in spent fuel pool criticality safety analyses, Westinghouse has developed a software tool, ISOCRIT, for generating depletion isotopics. This tool is used to create isotopics data based on specific reactor input parameters, such as design basis assembly type; bounding power/burnup profiles; reactor specific moderator temperature profiles; pellet percent theoretical density; burnable absorbers, axial blanket regions, and bounding ppm boron concentration. ISOCRIT generates burnup dependent isotopics using PARAGON; Westinghouse's state-of-the-art and licensed lattice physics code. Generation of isotopics and passing the data to the subsequent 3D KENO calculations are performed in an automated fashion,more » thus reducing the chance for human error. Furthermore, ISOCRIT provides the means for responding to any customer request regarding re-analysis due to changed parameters (e.g., power uprate, exit temperature changes, etc.) with a quick turnaround.« less

The Development of Project Orion Ground Safety Requirements

NASA Technical Reports Server (NTRS)

Kirkpatrick, Paul; Condzella, Bill; Williams, Jeff

2011-01-01

In spite of a very compressed schedule, Project Orion's AFT safety team was able to pull together a comprehensive set of ground safety requirements using existing requirements and subject matter experts. These requirements will serve as the basis for the design of GSE and ground operations. Using the above lessons as a roadmap, new Projects can produce the same results. A rigorous set of ground safety requirements is required to assure ground support equipment (GSE) and associated flight hardware ground operations are conducted safety

Large scale exact quantum dynamics calculations: Ten thousand quantum states of acetonitrile

NASA Astrophysics Data System (ADS)

Halverson, Thomas; Poirier, Bill

2015-03-01

'Exact' quantum dynamics (EQD) calculations of the vibrational spectrum of acetonitrile (CH3CN) are performed, using two different methods: (1) phase-space-truncated momentum-symmetrized Gaussian basis and (2) correlated truncated harmonic oscillator basis. In both cases, a simple classical phase space picture is used to optimize the selection of individual basis functions-leading to drastic reductions in basis size, in comparison with existing methods. Massive parallelization is also employed. Together, these tools-implemented into a single, easy-to-use computer code-enable a calculation of tens of thousands of vibrational states of CH3CN to an accuracy of 0.001-10 cm-1.

Simulation of data safety components for corporative systems

NASA Astrophysics Data System (ADS)

Yaremko, Svetlana A.; Kuzmina, Elena M.; Savchuk, Tamara O.; Krivonosov, Valeriy E.; Smolarz, Andrzej; Arman, Abenov; Smailova, Saule; Kalizhanova, Aliya

2017-08-01

The article deals with research of designing data safety components for corporations by means of mathematical simulations and modern information technologies. Simulation of threats ranks has been done which is based on definite values of data components. The rules of safety policy for corporative information systems have been presented. The ways of realization of safety policy rules have been proposed on the basis of taken conditions and appropriate class of valuable data protection.

Calculations of reliability predictions for the Apollo spacecraft

NASA Technical Reports Server (NTRS)

Amstadter, B. L.

1966-01-01

A new method of reliability prediction for complex systems is defined. Calculation of both upper and lower bounds are involved, and a procedure for combining the two to yield an approximately true prediction value is presented. Both mission success and crew safety predictions can be calculated, and success probabilities can be obtained for individual mission phases or subsystems. Primary consideration is given to evaluating cases involving zero or one failure per subsystem, and the results of these evaluations are then used for analyzing multiple failure cases. Extensive development is provided for the overall mission success and crew safety equations for both the upper and lower bounds.

Quasi Sturmian basis for the two-electon continuum

NASA Astrophysics Data System (ADS)

Zaytsev, A. S.; Ancarani, L. U.; Zaytsev, S. A.

2016-02-01

A new type of basis functions is proposed to describe a two-electron continuum which arises as a final state in electron-impact ionization and double photoionization of atomic systems. We name these functions, which are calculated in terms of the recently introduced quasi Sturmian functions, Convoluted Quasi Sturmian functions (CQS); by construction, they look asymptotically like a six-dimensional spherical wave. The driven equation describing an ( e, 3 e) process on helium in the framework of the Temkin-Poet model is solved numerically in the entire space (rather than in a finite region of space) using expansions on CQS basis functions. We show that quite rapid convergence of the solution expansion can be achieved by multiplying the basis functions by the logarithmic phase factor corresponding to the Coulomb electron-electron interaction.

Calculational note for the radiological and toxicological effects of a UO{sub 3} release from the T-hopper storage pad

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

Goldberg, H.J.

1998-06-18

UO{sub 3} powder is stored at the T-hopper storage area associated with the 2714-U building in the 200 west area. The T-hopper containers and 13 drums containing this material are used to store the powder on pads immediately north of the building. An interim safety basis document (WHC,1996) was issued in 1996 for the UO{sub 3} powder storage area. In this document the isotope {sup 99}Tc was not included in the source term used to calculate the radiological consequences of a postulated release of the powder. A calculations note (HNF, 1998) was issued to remedy that deficiency. The present documentmore » is a revision to that document to reflect updated data concerning the solubility of UO{sub 3} in simulated lung fluid and to utilize more realistic powder release fractions.« less

46 CFR 174.360 - Calculations.

Code of Federal Regulations, 2010 CFR

2010-10-01

... GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) SUBDIVISION AND STABILITY SPECIAL RULES PERTAINING TO SPECIFIC VESSEL TYPES Special Rules Pertaining to Dry Cargo Ships § 174.360 Calculations. Each ship to... for that ship by the International Convention for the Safety of Life at Sea, 1974, as amended, chapter...

Many-body calculations with deuteron based single-particle bases and their associated natural orbits

NASA Astrophysics Data System (ADS)

Puddu, G.

2018-06-01

We use the recently introduced single-particle states obtained from localized deuteron wave-functions as a basis for nuclear many-body calculations. We show that energies can be substantially lowered if the natural orbits (NOs) obtained from this basis are used. We use this modified basis for {}10{{B}}, {}16{{O}} and {}24{{Mg}} employing the bare NNLOopt nucleon–nucleon interaction. The lowering of the energies increases with the mass. Although in principle NOs require a full scale preliminary many-body calculation, we found that an approximate preliminary many-body calculation, with a marginal increase in the computational cost, is sufficient. The use of natural orbits based on an harmonic oscillator basis leads to a much smaller lowering of the energies for a comparable computational cost.

40 CFR 89.418 - Raw emission sampling calculations.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 20 2011-07-01 2011-07-01 false Raw emission sampling calculations. 89... Test Procedures § 89.418 Raw emission sampling calculations. (a) The final test results shall be... measured on a wet basis. This section is applicable only for measurements made on raw exhaust gas...

40 CFR 89.418 - Raw emission sampling calculations.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 20 2010-07-01 2010-07-01 false Raw emission sampling calculations. 89... Test Procedures § 89.418 Raw emission sampling calculations. (a) The final test results shall be... measured on a wet basis. This section is applicable only for measurements made on raw exhaust gas...

Ab initio calculation of one-nucleon halo states

NASA Astrophysics Data System (ADS)

Rodkin, D. M.; Tchuvil'sky, Yu M.

2018-02-01

We develop an approach to microscopic and ab initio description of clustered systems, states with halo nucleon and one-nucleon resonances. For these purposes a basis combining ordinary shell-model components and cluster-channel terms is built up. The transformation of clustered wave functions to the uniform Slater-determinant type is performed using the concept of cluster coefficients. The resulting basis of orthonormalized wave functions is used for calculating the eigenvalues and the eigenvectors of Hamiltonians built in the framework of ab initio approaches. Calculations of resonance and halo states of 5He, 9Be and 9B nuclei demonstrate that the approach is workable and labor-saving.

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

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

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

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

Investigation of the structure of /sup 4/He in a translationally invariant oscillator basis

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

Bartaya, O.L.; Macharadze, T.S.

1977-12-01

The binding energy, mean square radius, and charge form factor of the /sup 4/He nucleus are calculated using a translationally invariant basis. The realistic local nucleon-nucleon potential of Gogni, Pires, and De Tourreil (Phys. Lett. B 32B, 591 (1970)) is used in the calculations. Taken into account in the basis are all translationally invariant oscillator states with spatial symmetry (f)=4) and number of excitation quanta N< or =8 and with symmetry (f)=22) and N< or =6.

46 CFR 50.20-25 - Calculations.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 2 2013-10-01 2013-10-01 false Calculations. 50.20-25 Section 50.20-25 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) MARINE ENGINEERING GENERAL PROVISIONS Plan Submittal... pressure, and safety device settings, shall be clearly identified. ...

46 CFR 50.20-25 - Calculations.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 2 2011-10-01 2011-10-01 false Calculations. 50.20-25 Section 50.20-25 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) MARINE ENGINEERING GENERAL PROVISIONS Plan Submittal... pressure, and safety device settings, shall be clearly identified. ...

46 CFR 50.20-25 - Calculations.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 2 2012-10-01 2012-10-01 false Calculations. 50.20-25 Section 50.20-25 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) MARINE ENGINEERING GENERAL PROVISIONS Plan Submittal... pressure, and safety device settings, shall be clearly identified. ...

46 CFR 50.20-25 - Calculations.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 2 2014-10-01 2014-10-01 false Calculations. 50.20-25 Section 50.20-25 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) MARINE ENGINEERING GENERAL PROVISIONS Plan Submittal... pressure, and safety device settings, shall be clearly identified. ...

46 CFR 50.20-25 - Calculations.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 2 2010-10-01 2010-10-01 false Calculations. 50.20-25 Section 50.20-25 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) MARINE ENGINEERING GENERAL PROVISIONS Plan Submittal... pressure, and safety device settings, shall be clearly identified. ...

Design-Load Basis for LANL Structures, Systems, and Components

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

I. Cuesta

2004-09-01

This document supports the recommendations in the Los Alamos National Laboratory (LANL) Engineering Standard Manual (ESM), Chapter 5--Structural providing the basis for the loads, analysis procedures, and codes to be used in the ESM. It also provides the justification for eliminating the loads to be considered in design, and evidence that the design basis loads are appropriate and consistent with the graded approach required by the Department of Energy (DOE) Code of Federal Regulation Nuclear Safety Management, 10, Part 830. This document focuses on (1) the primary and secondary natural phenomena hazards listed in DOE-G-420.1-2, Appendix C, (2) additional loadsmore » not related to natural phenomena hazards, and (3) the design loads on structures during construction.« less

Identification of Patient Safety Risks Associated with Electronic Health Records: A Software Quality Perspective.

PubMed

Virginio, Luiz A; Ricarte, Ivan Luiz Marques

2015-01-01

Although Electronic Health Records (EHR) can offer benefits to the health care process, there is a growing body of evidence that these systems can also incur risks to patient safety when developed or used improperly. This work is a literature review to identify these risks from a software quality perspective. Therefore, the risks were classified based on the ISO/IEC 25010 software quality model. The risks identified were related mainly to the characteristics of "functional suitability" (i.e., software bugs) and "usability" (i.e., interface prone to user error). This work elucidates the fact that EHR quality problems can adversely affect patient safety, resulting in errors such as incorrect patient identification, incorrect calculation of medication dosages, and lack of access to patient data. Therefore, the risks presented here provide the basis for developers and EHR regulating bodies to pay attention to the quality aspects of these systems that can result in patient harm.

Aviation and healthcare: a comparative review with implications for patient safety.

PubMed

Kapur, Narinder; Parand, Anam; Soukup, Tayana; Reader, Tom; Sevdalis, Nick

2016-01-01

Safety in aviation has often been compared with safety in healthcare. Following a recent article in this journal, the UK government set up an Independent Patient Safety Investigation Service, to emulate a similar well-established body in aviation. On the basis of a detailed review of relevant publications that examine patient safety in the context of aviation practice, we have drawn up a table of comparative features and a conceptual framework for patient safety. Convergence and divergence of safety-related behaviours across aviation and healthcare were derived and documented. Key safety-related domains that emerged included Checklists, Training, Crew Resource Management, Sterile Cockpit, Investigation and Reporting of Incidents and Organisational Culture. We conclude that whilst healthcare has much to learn from aviation in certain key domains, the transfer of lessons from aviation to healthcare needs to be nuanced, with the specific characteristics and needs of healthcare borne in mind. On the basis of this review, it is recommended that healthcare should emulate aviation in its resourcing of staff who specialise in human factors and related psychological aspects of patient safety and staff wellbeing. Professional and post-qualification staff training could specifically include Cognitive Bias Avoidance Training, as this appears to play a key part in many errors relating to patient safety and staff wellbeing.

Progress in calculating the potential energy surface of H3+.

PubMed

Adamowicz, Ludwik; Pavanello, Michele

2012-11-13

The most accurate electronic structure calculations are performed using wave function expansions in terms of basis functions explicitly dependent on the inter-electron distances. In our recent work, we use such basis functions to calculate a highly accurate potential energy surface (PES) for the H(3)(+) ion. The functions are explicitly correlated Gaussians, which include inter-electron distances in the exponent. Key to obtaining the high accuracy in the calculations has been the use of the analytical energy gradient determined with respect to the Gaussian exponential parameters in the minimization of the Rayleigh-Ritz variational energy functional. The effective elimination of linear dependences between the basis functions and the automatic adjustment of the positions of the Gaussian centres to the changing molecular geometry of the system are the keys to the success of the computational procedure. After adiabatic and relativistic corrections are added to the PES and with an effective accounting of the non-adiabatic effects in the calculation of the rotational/vibrational states, the experimental H(3)(+) rovibrational spectrum is reproduced at the 0.1 cm(-1) accuracy level up to 16,600 cm(-1) above the ground state.

9 CFR 307.6 - Basis of billing for overtime and holiday services.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 9 Animals and Animal Products 2 2010-01-01 2010-01-01 false Basis of billing for overtime and holiday services. 307.6 Section 307.6 Animals and Animal Products FOOD SAFETY AND INSPECTION SERVICE, DEPARTMENT OF AGRICULTURE AGENCY ORGANIZATION AND TERMINOLOGY; MANDATORY MEAT AND POULTRY PRODUCTS INSPECTION...

Deriving and Validating a Road Safety Performance Indicator for Vehicle Fleet Passive Safety

PubMed Central

Page, Marianne; Rackliff, Lucy

2006-01-01

Road safety performance indicators (RSPI) are policy tools which describe the extent of insecure operational safety conditions within traffic systems. This study describes the production of an RSPI which represents the presence within a country’s vehicle fleet, of vehicles that may not effectively protect an occupant in a collision. This work is highly original, as it uses the entire vehicle database of European Union Member States in order to estimate the average level of passive safety offered by the entire fleet in each country. The EuroNCAP safety ratings and vehicle age of each vehicle in each fleet have been obtained to calculate the RSPI. The methodology used could be adopted as an international standard. PMID:16968645

Using a quantitative risk register to promote learning from a patient safety reporting system.

PubMed

Mansfield, James G; Caplan, Robert A; Campos, John S; Dreis, David F; Furman, Cathie

2015-02-01

Patient safety reporting systems are now used in most health care delivery organizations. These systems, such as the one in use at Virginia Mason (Seattle) since 2002, can provide valuable reports of risk and harm from the front lines of patient care. In response to the challenge of how to quantify and prioritize safety opportunities, a risk register system was developed and implemented. Basic risk register concepts were refined to provide a systematic way to understand risks reported by staff. The risk register uses a comprehensive taxonomy of patient risk and algorithmically assigns each patient safety report to 1 of 27 risk categories in three major domains (Evaluation, Treatment, and Critical Interactions). For each category, a composite score was calculated on the basis of event rate, harm, and cost. The composite scores were used to identify the "top five" risk categories, and patient safety reports in these categories were analyzed in greater depth to find recurrent patterns of risk and associated opportunities for improvement. The top five categories of risk were easy to identify and had distinctive "profiles" of rate, harm, and cost. The ability to categorize and rank risks across multiple dimensions yielded insights not previously available. These results were shared with leadership and served as input for planning quality and safety initiatives. This approach provided actionable input for the strategic planning process, while at the same time strengthening the Virginia Mason culture of safety. The quantitative patient safety risk register serves as one solution to the challenge of extracting valuable safety lessons from large numbers of incident reports and could profitably be adopted by other organizations.

26 CFR 1.187-1 - Amortization of certain coal mine safety equipment.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 26 Internal Revenue 3 2010-04-01 2010-04-01 false Amortization of certain coal mine safety... (continued) § 1.187-1 Amortization of certain coal mine safety equipment. (a) Allowance of deduction—(1) In... respect to the amortization of the adjusted basis (for determining gain) of any certified coal mine safety...

49 CFR 385.333 - What happens at the end of the 18-month safety monitoring period?

Code of Federal Regulations, 2010 CFR

2010-10-01

... SAFETY REGULATIONS SAFETY FITNESS PROCEDURES New Entrant Safety Assurance Program § 385.333 What happens at the end of the 18-month safety monitoring period? (a) If a safety audit has been performed within... the same basis as any other carrier. (d) If a safety audit or compliance review has not been performed...

Development of Safety Analysis Code System of Beam Transport and Core for Accelerator Driven System

NASA Astrophysics Data System (ADS)

Aizawa, Naoto; Iwasaki, Tomohiko

2014-06-01

Safety analysis code system of beam transport and core for accelerator driven system (ADS) is developed for the analyses of beam transients such as the change of the shape and position of incident beam. The code system consists of the beam transport analysis part and the core analysis part. TRACE 3-D is employed in the beam transport analysis part, and the shape and incident position of beam at the target are calculated. In the core analysis part, the neutronics, thermo-hydraulics and cladding failure analyses are performed by the use of ADS dynamic calculation code ADSE on the basis of the external source database calculated by PHITS and the cross section database calculated by SRAC, and the programs of the cladding failure analysis for thermoelastic and creep. By the use of the code system, beam transient analyses are performed for the ADS proposed by Japan Atomic Energy Agency. As a result, the rapid increase of the cladding temperature happens and the plastic deformation is caused in several seconds. In addition, the cladding is evaluated to be failed by creep within a hundred seconds. These results have shown that the beam transients have caused a cladding failure.

Aviation and healthcare: a comparative review with implications for patient safety

PubMed Central

Parand, Anam; Soukup, Tayana; Reader, Tom; Sevdalis, Nick

2015-01-01

Safety in aviation has often been compared with safety in healthcare. Following a recent article in this journal, the UK government set up an Independent Patient Safety Investigation Service, to emulate a similar well-established body in aviation. On the basis of a detailed review of relevant publications that examine patient safety in the context of aviation practice, we have drawn up a table of comparative features and a conceptual framework for patient safety. Convergence and divergence of safety-related behaviours across aviation and healthcare were derived and documented. Key safety-related domains that emerged included Checklists, Training, Crew Resource Management, Sterile Cockpit, Investigation and Reporting of Incidents and Organisational Culture. We conclude that whilst healthcare has much to learn from aviation in certain key domains, the transfer of lessons from aviation to healthcare needs to be nuanced, with the specific characteristics and needs of healthcare borne in mind. On the basis of this review, it is recommended that healthcare should emulate aviation in its resourcing of staff who specialise in human factors and related psychological aspects of patient safety and staff wellbeing. Professional and post-qualification staff training could specifically include Cognitive Bias Avoidance Training, as this appears to play a key part in many errors relating to patient safety and staff wellbeing. PMID:26770817

New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node.

PubMed

Kaliman, Ilya A; Krylov, Anna I

2017-04-30

A new hardware-agnostic contraction algorithm for tensors of arbitrary symmetry and sparsity is presented. The algorithm is implemented as a stand-alone open-source code libxm. This code is also integrated with general tensor library libtensor and with the Q-Chem quantum-chemistry package. An overview of the algorithm, its implementation, and benchmarks are presented. Similarly to other tensor software, the algorithm exploits efficient matrix multiplication libraries and assumes that tensors are stored in a block-tensor form. The distinguishing features of the algorithm are: (i) efficient repackaging of the individual blocks into large matrices and back, which affords efficient graphics processing unit (GPU)-enabled calculations without modifications of higher-level codes; (ii) fully asynchronous data transfer between disk storage and fast memory. The algorithm enables canonical all-electron coupled-cluster and equation-of-motion coupled-cluster calculations with single and double substitutions (CCSD and EOM-CCSD) with over 1000 basis functions on a single quad-GPU machine. We show that the algorithm exhibits predicted theoretical scaling for canonical CCSD calculations, O(N 6 ), irrespective of the data size on disk. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Principles of Safety Pharmacology

PubMed Central

Pugsley, M K; Authier, S; Curtis, M J

2008-01-01

Safety Pharmacology is a rapidly developing discipline that uses the basic principles of pharmacology in a regulatory-driven process to generate data to inform risk/benefit assessment. The aim of Safety Pharmacology is to characterize the pharmacodynamic/pharmacokinetic (PK/PD) relationship of a drug's adverse effects using continuously evolving methodology. Unlike toxicology, Safety Pharmacology includes within its remit a regulatory requirement to predict the risk of rare lethal events. This gives Safety Pharmacology its unique character. The key issues for Safety Pharmacology are detection of an adverse effect liability, projection of the data into safety margin calculation and finally clinical safety monitoring. This article sets out to explain the drivers for Safety Pharmacology so that the wider pharmacology community is better placed to understand the discipline. It concludes with a summary of principles that may help inform future resolution of unmet needs (especially establishing model validation for accurate risk assessment). Subsequent articles in this issue of the journal address specific aspects of Safety Pharmacology to explore the issues of model choice, the burden of proof and to highlight areas of intensive activity (such as testing for drug-induced rare event liability, and the challenge of testing the safety of so-called biologics (antibodies, gene therapy and so on.). PMID:18604233

Calculations of turbulent separated flows

NASA Technical Reports Server (NTRS)

Zhu, J.; Shih, T. H.

1993-01-01

A numerical study of incompressible turbulent separated flows is carried out by using two-equation turbulence models of the K-epsilon type. On the basis of realizability analysis, a new formulation of the eddy-viscosity is proposed which ensures the positiveness of turbulent normal stresses - a realizability condition that most existing two-equation turbulence models are unable to satisfy. The present model is applied to calculate two backward-facing step flows. Calculations with the standard K-epsilon model and a recently developed RNG-based K-epsilon model are also made for comparison. The calculations are performed with a finite-volume method. A second-order accurate differencing scheme and sufficiently fine grids are used to ensure the numerical accuracy of solutions. The calculated results are compared with the experimental data for both mean and turbulent quantities. The comparison shows that the present model performs quite well for separated flows.

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

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

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

Nuclear power and probabilistic safety assessment (PSA): past through future applications

NASA Astrophysics Data System (ADS)

Stamatelatos, M. G.; Moieni, P.; Everline, C. J.

1995-03-01

Nuclear power reactor safety in the United States is about to enter a new era -- an era of risk- based management and risk-based regulation. First, there was the age of `prescribed safety assessment,' during which a series of design-basis accidents in eight categories of severity, or classes, were postulated and analyzed. Toward the end of that era, it was recognized that `Class 9,' or `beyond design basis,' accidents would need special attention because of the potentially severe health and financial consequences of these accidents. The accident at Three Mile Island showed that sequences of low-consequence, high-frequency events and human errors can be much more risk dominant than the Class 9 accidents. A different form of safety assessment, PSA, emerged and began to gain ground against the deterministic safety establishment. Eventually, this led to the current regulatory requirements for individual plant examinations (IPEs). The IPEs can serve as a basis for risk-based regulation and management, a concept that may ultimately transform the U.S. regulatory process from its traditional deterministic foundations to a process predicated upon PSA. Beyond the possibility of a regulatory environment predicated upon PSA lies the possibility of using PSA as the foundation for managing daily nuclear power plant operations.

Accurate quantum chemical calculations

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1989-01-01

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

Identifying the most significant indicators of the total road safety performance index.

PubMed

Tešić, Milan; Hermans, Elke; Lipovac, Krsto; Pešić, Dalibor

2018-04-01

The review of the national and international literature dealing with the assessment of the road safety level has shown great efforts of the authors who tried to define the methodology for calculating the composite road safety index on a territory (region, state, etc.). The procedure for obtaining a road safety composite index of an area has been largely harmonized. The question that has not been fully resolved yet concerns the selection of indicators. There is a wide range of road safety indicators used to show a road safety situation on a territory. Road safety performance index (RSPI) obtained on the basis of a larger number of safety performance indicators (SPIs) enable decision makers to more precisely define the earlier goal- oriented actions. However, recording a broader comprehensive set of SPIs helps identify the strengths and weaknesses of a country's road safety system. Providing high quality national and international databases that would include comparable SPIs seems to be difficult since a larger number of countries dispose of a small number of identical indicators available for use. Therefore, there is a need for calculating a road safety performance index with a limited number of indicators (RSPI ln n ) which will provide a comparison of a sufficient quality, of as many countries as possible. The application of the Data Envelopment Analysis (DEA) method and correlative analysis has helped to check if the RSPI ln n is likely to be of sufficient quality. A strong correlation between the RSPI ln n and the RSPI has been identified using the proposed methodology. Based on this, the most contributing indicators and methodologies for gradual monitoring of SPIs, have been defined for each country analyzed. The indicator monitoring phases in the analyzed countries have been defined in the following way: Phase 1- the indicators relating to alcohol, speed and protective systems; Phase 2- the indicators relating to roads and Phase 3- the indicators relating to

Proposed software system for atomic-structure calculation

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

Fischer, C.F.

1981-07-01

Atomic structure calculations are understood well enough that, at a routine level, an atomic structure software package can be developed. At the Atomic Physics Conference in Riga, 1978 L.V. Chernysheva and M.Y. Amusia of Leningrad University, presented a paper on Software for Atomic Calculations. Their system, called ATOM is based on the Hartree-Fock approximation and correlation is included within the framework of RPAE. Energy level calculations, transition probabilities, photo-ionization cross-sections, electron scattering cross-sections are some of the physical properties that can be evaluated by their system. The MCHF method, together with CI techniques and the Breit-Pauli approximation also provides amore » sound theoretical basis for atomic structure calculations.« less

Overview of Energy Systems' safety analysis report programs

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

Not Available

1992-03-01

The primary purpose of an Safety Analysis Report (SAR) is to provide a basis for judging the adequacy of a facility's safety. The SAR documents the safety analyses that systematically identify the hazards posed by the facility, analyze the consequences and risk of potential accidents, and describe hazard control measures that protect the health and safety of the public and employees. In addition, some SARs document, as Technical Safety Requirements (TSRs, which include Technical Specifications and Operational Safety Requirements), technical and administrative requirements that ensure the facility is operated within prescribed safety limits. SARs also provide conveniently summarized information thatmore » may be used to support procedure development, training, inspections, and other activities necessary to facility operation. This Overview of Energy Systems Safety Analysis Report Programs'' Provides an introduction to the programs and processes used in the development and maintenance of the SARs. It also summarizes some of the uses of the SARs within Energy Systems and DOE.« less

Basis set study of classical rotor lattice dynamics.

PubMed

Witkoskie, James B; Wu, Jianlan; Cao, Jianshu

2004-03-22

The reorientational relaxation of molecular systems is important in many phenomenon and applications. In this paper, we explore the reorientational relaxation of a model Brownian rotor lattice system with short range interactions in both the high and low temperature regimes. In this study, we use a basis set expansion to capture collective motions of the system. The single particle basis set is used in the high temperature regime, while the spin wave basis is used in the low temperature regime. The equations of motion derived in this approach are analogous to the generalized Langevin equation, but the equations render flexibility by allowing nonequilibrium initial conditions. This calculation shows that the choice of projection operators in the generalized Langevin equation (GLE) approach corresponds to defining a specific inner-product space, and this inner-product space should be chosen to reveal the important physics of the problem. The basis set approach corresponds to an inner-product and projection operator that maintain the orthogonality of the spherical harmonics and provide a convenient platform for analyzing GLE expansions. The results compare favorably with numerical simulations, and the formalism is easily extended to more complex systems. (c) 2004 American Institute of Physics

A Safety Index and Method for Flightdeck Evaluation

NASA Technical Reports Server (NTRS)

Latorella, Kara A.

2000-01-01

If our goal is to improve safety through machine, interface, and training design, then we must define a metric of flightdeck safety that is usable in the design process. Current measures associated with our notions of "good" pilot performance and ultimate safety of flightdeck performance fail to provide an adequate index of safe flightdeck performance for design evaluation purposes. The goal of this research effort is to devise a safety index and method that allows us to evaluate flightdeck performance holistically and in a naturalistic experiment. This paper uses Reason's model of accident causation (1990) as a basis for measuring safety, and proposes a relational database system and method for 1) defining a safety index of flightdeck performance, and 2) evaluating the "safety" afforded by flightdeck performance for the purpose of design iteration. Methodological considerations, limitations, and benefits are discussed as well as extensions to this work.

Safety Case Development as an Information Modelling Problem

NASA Astrophysics Data System (ADS)

Lewis, Robert

This paper considers the benefits from applying information modelling as the basis for creating an electronically-based safety case. It highlights the current difficulties of developing and managing large document-based safety cases for complex systems such as those found in Air Traffic Control systems. After a review of current tools and related literature on this subject, the paper proceeds to examine the many relationships between entities that can exist within a large safety case. The paper considers the benefits to both safety case writers and readers from the future development of an ideal safety case tool that is able to exploit these information models. The paper also introduces the idea that the safety case has formal relationships between entities that directly support the safety case argument using a methodology such as GSN, and informal relationships that provide links to direct and backing evidence and to supporting information.

76 FR 22812 - Safety Zone; Sea World Fireworks; Mission Bay, San Diego, CA

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-25

...-AA00 Safety Zone; Sea World Fireworks; Mission Bay, San Diego, CA AGENCY: Coast Guard, DHS. ACTION... navigable waters of Mission Bay in support of the Sea World Fireworks. This safety zone is necessary to... impracticable, because immediate action is needed to ensure the public's safety. Basis and Purpose Sea World is...

Structural basis for binding of aurora-AG198N- INCENP complex: MD simulations and free energy calculations.

PubMed

Tanneeru, Karunakar; Guruprasad, Lalitha

2013-11-01

Aurora-A, B and C are non-receptor serine/threonine kinases in Homo sapiens. In spite of high similarity in their sequences, they possess distinct binding partners. These kinases play an important role in cell division and overexpressed in certain cancers. It has been demonstrated that Gly198 in Aurora-A kinase is responsible for its basal kinase activity, the mutation G198N transforms Aurora-A to Aurora-B like function and localization by binding to Inner centromere protein (INCENP). The molecular mechanisms, structural determinants and the binding energetics of the Aurora-A - INCENP complex owing to a single amino acid G198N mutation are not studied. Therefore, we have docked INCENP into human Aurora-A kinase, mutated Gly198 to Asn, Leu and Ala. The wild type and mutant Aurora-A - INCENP complexes were subjected to 40 ns molecular dynamics (MD) simulations. The Asn198 is located in the amphipathic cavity comprising Leu869(IN), Glu868(IN), Thr872(IN), Tyr197(AurA) and Tyr199(AurA) and the interactions mediated via hydrogen bonds are important to stabilize the Aurora-A(G198N) - INCENP complex. The fluctuations in the secondary structural elements and the solvent accessible surface area of all the four complexes during the MD simulations were studied. We calculated the binding free energy upon mutation in the three mutant complexes. The Aurora-A(G198N) - INCENP complex with hydrophilic amino acid mutation has the negative free energy of solvation indicating favorable interactions with INCENP. Our results provide the structural basis and energetics of the human Aurora-A(G198N) - INCENP complex.

Programmable calculator uses equation to figure steady-state gas-pipeline flow

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

Holmberg, E.

Because it is accurate and consistent over a wide range of variables, the Colebrook-White (C-W) formula serves as the basis for many methods of calculating turbulent flow in gas pipelines. Oilconsult reveals a simple way to adapt the C-W formula to calculate steady-state pipeline flow using the TI-59 programmable calculator.

Assessment of Integrated Pedestrian Protection Systems with Autonomous Emergency Braking (AEB) and Passive Safety Components.

PubMed

Edwards, Mervyn; Nathanson, Andrew; Carroll, Jolyon; Wisch, Marcus; Zander, Oliver; Lubbe, Nils

2015-01-01

Autonomous emergency braking (AEB) systems fitted to cars for pedestrians have been predicted to offer substantial benefit. On this basis, consumer rating programs-for example, the European New Car Assessment Programme (Euro NCAP)-are developing rating schemes to encourage fitment of these systems. One of the questions that needs to be answered to do this fully is how the assessment of the speed reduction offered by the AEB is integrated with the current assessment of the passive safety for mitigation of pedestrian injury. Ideally, this should be done on a benefit-related basis. The objective of this research was to develop a benefit-based methodology for assessment of integrated pedestrian protection systems with AEB and passive safety components. The method should include weighting procedures to ensure that it represents injury patterns from accident data and replicates an independently estimated benefit of AEB. A methodology has been developed to calculate the expected societal cost of pedestrian injuries, assuming that all pedestrians in the target population (i.e., pedestrians impacted by the front of a passenger car) are impacted by the car being assessed, taking into account the impact speed reduction offered by the car's AEB (if fitted) and the passive safety protection offered by the car's frontal structure. For rating purposes, the cost for the assessed car is normalized by comparing it to the cost calculated for a reference car. The speed reductions measured in AEB tests are used to determine the speed at which each pedestrian in the target population will be impacted. Injury probabilities for each impact are then calculated using the results from Euro NCAP pedestrian impactor tests and injury risk curves. These injury probabilities are converted into cost using "harm"-type costs for the body regions tested. These costs are weighted and summed. Weighting factors were determined using accident data from Germany and Great Britain and an independently

Propellant Mass Fraction Calculation Methodology for Launch Vehicles

NASA Technical Reports Server (NTRS)

Holt, James B.; Monk, Timothy S.

2009-01-01

Propellant Mass Fraction (pmf) calculation methods vary throughout the aerospace industry. While typically used as a means of comparison between competing launch vehicle designs, the actual pmf calculation method varies slightly from one entity to another. It is the purpose of this paper to present various methods used to calculate the pmf of a generic launch vehicle. This includes fundamental methods of pmf calculation which consider only the loaded propellant and the inert mass of the vehicle, more involved methods which consider the residuals and any other unusable propellant remaining in the vehicle, and other calculations which exclude large mass quantities such as the installed engine mass. Finally, a historic comparison is made between launch vehicles on the basis of the differing calculation methodologies.

The application of ab initio calculations to molecular spectroscopy

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

1989-01-01

The state of the art in ab initio molecular structure calculations is reviewed with an emphasis on recent developments, such as full configuration-interaction benchmark calculations and atomic natural orbital basis sets. It is found that new developments in methodology, combined with improvements in computer hardware, are leading to unprecedented accuracy in solving problems in spectroscopy.

The application of ab initio calculations to molecular spectroscopy

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

1989-01-01

The state of the art in ab initio molecular structure calculations is reviewed, with an emphasis on recent developments such as full configuration-interaction benchmark calculations and atomic natural orbital basis sets. It is shown that new developments in methodology combined with improvements in computer hardware are leading to unprecedented accuracy in solving problems in spectroscopy.

10 CFR Appendix A to Subpart B of... - General Statement of Safety Basis Policy

Code of Federal Regulations, 2010 CFR

2010-01-01

... Analysis Reports for Nuclear Power Plants, or successor document. (2) A DOE nonreactor nuclear facility... with DOE Policy 450.2A, “Identifying, Implementing and Complying with Environment, Safety and Health..., the public and the environment from adverse consequences. These analyses and hazard controls...

Using resources for scientific-driven pharmacovigilance: from many product safety documents to one product safety master file.

PubMed

Furlan, Giovanni

2012-08-01

required by other documents. The author has identified signal detection (intended not only as adverse event disproportionate reporting, but including non-clinical, laboratory, clinical analysis data and literature screening) and characterization as the basis for the preparation of all drug safety documents, which can be viewed as different ways of presenting the results of this activity. Therefore, the author proposes to merge all the aggregate reports required by current regulations into a single document - the Drug Safety Master File. This report should contain all the available information, from any source, regarding the potential and identified risks of a drug. It should be a living document updated and submitted to regulatory authorities on an ongoing basis.

Safety margins in zircaloy oxidation and embrittlement criteria for emergency core cooling system acceptance

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

Williford, R.E.

1986-09-01

Current emergency core cooling system acceptance criteria for light water reactors specify that, under loss-of-coolant accident (LOCA) conditions, the Baker-Just (BJ) correlation must be used to calculate Zircaloy-steam oxidation, calculated peak cladding temperatures (PCT) must not exceed 1204/sup 0/C, and calculated oxidation must not exceed 17% equivalent cladding reacted (ECR). An appropriately defined minimum margin of safety was estimated for each of these criteria. The currently required BJ oxidation correlation provides margins only over the 1100 to 1500/sup 0/C temperature range at the 95% confidence level. The PCT margins for thermal shock and handling failures are adequate at oxidation temperaturesmore » above 1204/sup 0/C for up to 210 and 160 s, respectively, at the 95% confidence level. The ECR thermal shock and handling margins at the 50 and 95% confidence levels, respectively, range between 2 and 7% ECR for the BJ correlation, but vanish at temperatures above 1100 to 1160/sup 0/C for the best-estimate Cathcart-Pawel correlation. However, use of the Cathcart Pawel correlation for ''design basis'' LOCA calculations can be justified at the 85 to 88% confidence level if cooling rate effects can be neglected.« less

An Approach for Validating Actinide and Fission Product Burnup Credit Criticality Safety Analyses: Criticality (k eff) Predictions

DOE PAGES

Scaglione, John M.; Mueller, Don E.; Wagner, John C.

2014-12-01

One of the most important remaining challenges associated with expanded implementation of burnup credit in the United States is the validation of depletion and criticality calculations used in the safety evaluation—in particular, the availability and use of applicable measured data to support validation, especially for fission products (FPs). Applicants and regulatory reviewers have been constrained by both a scarcity of data and a lack of clear technical basis or approach for use of the data. In this study, this paper describes a validation approach for commercial spent nuclear fuel (SNF) criticality safety (k eff) evaluations based on best-available data andmore » methods and applies the approach for representative SNF storage and transport configurations/conditions to demonstrate its usage and applicability, as well as to provide reference bias results. The criticality validation approach utilizes not only available laboratory critical experiment (LCE) data from the International Handbook of Evaluated Criticality Safety Benchmark Experiments and the French Haut Taux de Combustion program to support validation of the principal actinides but also calculated sensitivities, nuclear data uncertainties, and limited available FP LCE data to predict and verify individual biases for relevant minor actinides and FPs. The results demonstrate that (a) sufficient critical experiment data exist to adequately validate k eff calculations via conventional validation approaches for the primary actinides, (b) sensitivity-based critical experiment selection is more appropriate for generating accurate application model bias and uncertainty, and (c) calculated sensitivities and nuclear data uncertainties can be used for generating conservative estimates of bias for minor actinides and FPs. Results based on the SCALE 6.1 and the ENDF/B-VII.0 cross-section libraries indicate that a conservative estimate of the bias for the minor actinides and FPs is 1.5% of their worth within the

Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method

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

Wodraszka, Robert, E-mail: Robert.Wodraszka@chem.queensu.ca; Carrington, Tucker, E-mail: Tucker.Carrington@queensu.ca

In this paper, we propose a pruned, nondirect product multi-configuration time dependent Hartree (MCTDH) method for solving the Schrödinger equation. MCTDH uses optimized 1D basis functions, called single particle functions, but the size of the standard direct product MCTDH basis scales exponentially with D, the number of coordinates. We compare the pruned approach to standard MCTDH calculations for basis sizes small enough that the latter are possible and demonstrate that pruning the basis reduces the CPU cost of computing vibrational energy levels of acetonitrile (D = 12) by more than two orders of magnitude. Using the pruned method, it ismore » possible to do calculations with larger bases, for which the cost of standard MCTDH calculations is prohibitive. Pruning the basis complicates the evaluation of matrix-vector products. In this paper, they are done term by term for a sum-of-products Hamiltonian. When no attempt is made to exploit the fact that matrices representing some of the factors of a term are identity matrices, one needs only to carefully constrain indices. In this paper, we develop new ideas that make it possible to further reduce the CPU time by exploiting identity matrices.« less

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

NASA Astrophysics Data System (ADS)

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.

76 FR 71431 - Civil Penalty Calculation Methodology

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-17

... DEPARTMENT OF TRANSPORTATION Federal Motor Carrier Safety Administration Civil Penalty Calculation... is currently evaluating its civil penalty methodology. Part of this evaluation includes a forthcoming... civil penalties. UFA takes into account the statutory penalty factors under 49 U.S.C. 521(b)(2)(D). The...

Calculation of Hazard Category 2/3 Threshold Quantities Using Contemporary Dosimetric Data

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

Walker, William C.

The purpose of this report is to describe the methodology and selection of input data utilized to calculate updated Hazard Category 2 and Hazard Category 3 Threshold Quantities (TQs) using contemporary dosimetric information. The calculation of the updated TQs will be considered for use in the revision to the Department of Energy (DOE) Technical Standard (STD-) 1027-92 Change Notice (CN)-1, “Hazard Categorization and Accident Analysis Techniques for Compliance with DOE Order 5480.23, Nuclear Safety Analysis Reports.” The updated TQs documented in this report complement an effort previously undertaken by the National Nuclear Security Administration (NNSA), which in 2014 issued revisedmore » Supplemental Guidance documenting the calculation of updated TQs for approximately 100 radionuclides listed in DOE-STD-1027-92, CN-1. The calculations documented in this report complement the NNSA effort by expanding the set of radionuclides to more than 1,250 radionuclides with a published TQ. The development of this report was sponsored by the Department of Energy’s Office of Nuclear Safety (AU-30) within the Associate Under Secretary for Environment, Health, Safety, and Security organization.« less

14 CFR Appendix B of Part 415 - Safety Review Document Outline

Code of Federal Regulations, 2010 CFR

2010-01-01

... Performed by Certified Personnel 4.0Flight Safety (§ 415.115) 4.1Initial Flight Safety Analysis 4.1.1Flight Safety Sub-Analyses, Methods, and Assumptions 4.1.2Sample Calculation and Products 4.1.3 Launch Specific Updates and Final Flight Safety Analysis Data 4.2Radionuclide Data (where applicable) 4.3Flight Safety...

14 CFR Appendix B of Part 415 - Safety Review Document Outline

Code of Federal Regulations, 2012 CFR

2012-01-01

... Performed by Certified Personnel 4.0Flight Safety (§ 415.115) 4.1Initial Flight Safety Analysis 4.1.1Flight Safety Sub-Analyses, Methods, and Assumptions 4.1.2Sample Calculation and Products 4.1.3 Launch Specific Updates and Final Flight Safety Analysis Data 4.2Radionuclide Data (where applicable) 4.3Flight Safety...

14 CFR Appendix B of Part 415 - Safety Review Document Outline

Code of Federal Regulations, 2011 CFR

2011-01-01

... Performed by Certified Personnel 4.0Flight Safety (§ 415.115) 4.1Initial Flight Safety Analysis 4.1.1Flight Safety Sub-Analyses, Methods, and Assumptions 4.1.2Sample Calculation and Products 4.1.3 Launch Specific Updates and Final Flight Safety Analysis Data 4.2Radionuclide Data (where applicable) 4.3Flight Safety...

Integrated therapy safety management system

PubMed Central

Podtschaske, Beatrice; Fuchs, Daniela; Friesdorf, Wolfgang

2013-01-01

Aims The aim is to demonstrate the benefit of the medico-ergonomic approach for the redesign of clinical work systems. Based on the six layer model, a concept for an ‘integrated therapy safety management’ is drafted. This concept could serve as a basis to improve resilience. Methods The concept is developed through a concept-based approach. The state of the art of safety and complexity research in human factors and ergonomics forms the basis. The findings are synthesized to a concept for ‘integrated therapy safety management’. The concept is applied by way of example for the ‘medication process’ to demonstrate its practical implementation. Results The ‘integrated therapy safety management’ is drafted in accordance with the six layer model. This model supports a detailed description of specific work tasks, the corresponding responsibilities and related workflows at different layers by using the concept of ‘bridge managers’. ‘Bridge managers’ anticipate potential errors and monitor the controlled system continuously. If disruptions or disturbances occur, they respond with corrective actions which ensure that no harm results and they initiate preventive measures for future procedures. The concept demonstrates that in a complex work system, the human factor is the key element and final authority to cope with the residual complexity. The expertise of the ‘bridge managers’ and the recursive hierarchical structure results in highly adaptive clinical work systems and increases their resilience. Conclusions The medico-ergonomic approach is a highly promising way of coping with two complexities. It offers a systematic framework for comprehensive analyses of clinical work systems and promotes interdisciplinary collaboration. PMID:24007448

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

PubMed

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

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

NASA Astrophysics Data System (ADS)

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.

Car manufacturers and global road safety: a word frequency analysis of road safety documents.

PubMed

Roberts, I; Wentz, R; Edwards, P

2006-10-01

The World Bank believes that the car manufacturers can make a valuable contribution to road safety in poor countries and has established the Global Road Safety Partnership (GRSP) for this purpose. However, some commentators are sceptical. The authors examined road safety policy documents to assess the extent of any bias. Word frequency analyses of road safety policy documents from the World Health Organization (WHO) and the GRSP. The relative occurrence of key road safety terms was quantified by calculating a word prevalence ratio with 95% confidence intervals. Terms for which there was a fourfold difference in prevalence between the documents were tabulated. Compared to WHO's World report on road traffic injury prevention, the GRSP road safety documents were substantially less likely to use the words speed, speed limits, child restraint, pedestrian, public transport, walking, and cycling, but substantially more likely to use the words school, campaign, driver training, and billboard. There are important differences in emphasis in road safety policy documents prepared by WHO and the GRSP. Vigilance is needed to ensure that the road safety interventions that the car industry supports are based on sound evidence of effectiveness.

Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements

PubMed Central

2015-01-01

We present an implementation of single residues for response functions to arbitrary order using a recursive approach. Explicit expressions in terms of density-matrix-based response theory for the single residues of the linear, quadratic, cubic, and quartic response functions are also presented. These residues correspond to one-, two-, three- and four-photon transition matrix elements. The newly developed code is used to calculate the one-, two-, three- and four-photon absorption cross sections of para-nitroaniline and para-nitroaminostilbene, making this the first treatment of four-photon absorption in the framework of response theory. We find that the calculated multiphoton absorption cross sections are not very sensitive to the size of the basis set as long as a reasonably large basis set with diffuse functions is used. The choice of exchange–correlation functional, however, significantly affects the calculated cross sections of both charge-transfer transitions and other transitions, in particular, for the larger para-nitroaminostilbene molecule. We therefore recommend the use of a range-separated exchange–correlation functional in combination with the augmented correlation-consistent double-ζ basis set aug-cc-pVDZ for the calculation of multiphoton absorption properties. PMID:25821415

The Evidential Basis of Decision Making in Plant Disease Management.

PubMed

Hughes, Gareth

2017-08-04

The evidential basis for disease management decision making is provided by data relating to risk factors. The decision process involves an assessment of the evidence leading to taking (or refraining from) action on the basis of a prediction. The primary objective of the decision process is to identify-at the time the decision is made-the control action that provides the best predicted end-of-season outcome, calculated in terms of revenue or another appropriate metric. Data relating to disease risk factors may take a variety of forms (e.g., continuous, discrete, categorical) on measurement scales in a variety of units. Log 10 -likelihood ratios provide a principled basis for the accumulation of evidence based on such data and allow predictions to be made via Bayesian updating of prior probabilities.

Calculating Strain Relief in Electronic-Component Leads

NASA Technical Reports Server (NTRS)

Snytsheuvel, H.

1985-01-01

Stress/strain formulas applicable to design of electronic-component leads compiled in report. Such things as factors of safety and whether or not lead is likely to fall in service determined in advance. Set of formulas is simple enough to be solved on programable hand-held calculator.

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

PubMed

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.

The in-depth safety assessment (ISA) pilot projects in Ukraine.

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

Kot, C. A.

1998-02-10

Ukraine operates pressurized water reactors of the Soviet-designed type, VVER. All Ukrainian plants are currently operating with annually renewable permits until they update their safety analysis reports (SARs). After approval of the SARS by the Ukrainian Nuclear Regulatory Authority, the plants will be granted longer-term operating licenses. In September 1995, the Nuclear Regulatory Authority and the Government Nuclear Power Coordinating Committee of Ukraine issued a new contents requirement for the safety analysis reports of VVERs in Ukraine. It contains requirements in three major areas: design basis accident (DBA) analysis, probabilistic risk assessment (PRA), and beyond design-basis accident (BDBA) analysis. Themore » DBA requirements are an expanded version of the older SAR requirements. The last two requirements, on PRA and BDBA, are new. The US Department of Energy (USDOE), through the International Nuclear Safety Program (INSP), has initiated an assistance and technology transfer program to Ukraine to assist their nuclear power stations in developing a Western-type technical basis for the new SARS. USDOE sponsored In-Depth Safety Assessments (ISAs) have been initiated at three pilot nuclear reactor units in Ukraine, South Ukraine Unit 1, Zaporizhzhya Unit 5, and Rivne Unit 1. USDOE/INSP have structured the ISA program in such a way as to provide maximum assistance and technology transfer to Ukraine while encouraging and supporting the Ukrainian plants to take the responsibility and initiative and to perform the required assessments.« less

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

NASA Astrophysics Data System (ADS)

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.

Patient safety: numerical skills and drug calculation abilities of nursing students and registered nurses.

PubMed

McMullan, Miriam; Jones, Ray; Lea, Susan

2010-04-01

This paper is a report of a correlational study of the relations of age, status, experience and drug calculation ability to numerical ability of nursing students and Registered Nurses. Competent numerical and drug calculation skills are essential for nurses as mistakes can put patients' lives at risk. A cross-sectional study was carried out in 2006 in one United Kingdom university. Validated numerical and drug calculation tests were given to 229 second year nursing students and 44 Registered Nurses attending a non-medical prescribing programme. The numeracy test was failed by 55% of students and 45% of Registered Nurses, while 92% of students and 89% of nurses failed the drug calculation test. Independent of status or experience, older participants (> or = 35 years) were statistically significantly more able to perform numerical calculations. There was no statistically significant difference between nursing students and Registered Nurses in their overall drug calculation ability, but nurses were statistically significantly more able than students to perform basic numerical calculations and calculations for solids, oral liquids and injections. Both nursing students and Registered Nurses were statistically significantly more able to perform calculations for solids, liquid oral and injections than calculations for drug percentages, drip and infusion rates. To prevent deskilling, Registered Nurses should continue to practise and refresh all the different types of drug calculations as often as possible with regular (self)-testing of their ability. Time should be set aside in curricula for nursing students to learn how to perform basic numerical and drug calculations. This learning should be reinforced through regular practice and assessment.

Model-Driven Development of Safety Architectures

NASA Technical Reports Server (NTRS)

Denney, Ewen; Pai, Ganesh; Whiteside, Iain

2017-01-01

We describe the use of model-driven development for safety assurance of a pioneering NASA flight operation involving a fleet of small unmanned aircraft systems (sUAS) flying beyond visual line of sight. The central idea is to develop a safety architecture that provides the basis for risk assessment and visualization within a safety case, the formal justification of acceptable safety required by the aviation regulatory authority. A safety architecture is composed from a collection of bow tie diagrams (BTDs), a practical approach to manage safety risk by linking the identified hazards to the appropriate mitigation measures. The safety justification for a given unmanned aircraft system (UAS) operation can have many related BTDs. In practice, however, each BTD is independently developed, which poses challenges with respect to incremental development, maintaining consistency across different safety artifacts when changes occur, and in extracting and presenting stakeholder specific information relevant for decision making. We show how a safety architecture reconciles the various BTDs of a system, and, collectively, provide an overarching picture of system safety, by considering them as views of a unified model. We also show how it enables model-driven development of BTDs, replete with validations, transformations, and a range of views. Our approach, which we have implemented in our toolset, AdvoCATE, is illustrated with a running example drawn from a real UAS safety case. The models and some of the innovations described here were instrumental in successfully obtaining regulatory flight approval.

Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.

PubMed

Moorthi, P P; Gunasekaran, S; Ramkumaar, G R

2014-04-24

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Space safety and rescue 1979-1981: Worldwide disaster response, rescue and safety employing space-borne systems

NASA Technical Reports Server (NTRS)

Brown, J. W. (Editor)

1983-01-01

Selected papers from the 1979, 1980, and 1981 IAA symposia on space safety and rescue and on worldwide disaster response, safety, and rescue employing spaceborne systems are presented. Available papers published elsewhere and those presented at the 1976, 1977, and 1978 symposia are presented in abstract form. Subjects discussed include man-made space debris, nuclear-waste disposal in space, space-station safety design, psychological training, the introduction of female crewmembers, analysis of the November 23, 1980 earthquake as a design basis for satellite emergency communication, disaster warning using the GOES satellite, and satellite communications for disaster relief operations. Three reviews of the application of space technology to emergency and disaster relief and prevention, given at other symposia in 1981, are presented in an appendix. No individual items are abstracted in this volume

10 CFR 50.49 - Environmental qualification of electric equipment important to safety for nuclear power plants.

Code of Federal Regulations, 2011 CFR

2011-01-01

... occurrences, design basis accidents, external events, and natural phenomena for which the plant must be... important to safety, (2) protection of electric equipment important to safety against other natural phenomena and external events, and (3) environmental qualification of electric equipment important to safety...

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

NASA Astrophysics Data System (ADS)

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.

Validation of the group nuclear safety climate questionnaire.

PubMed

Navarro, M Felisa Latorre; Gracia Lerín, Francisco J; Tomás, Inés; Peiró Silla, José María

2013-09-01

Group safety climate is a leading indicator of safety performance in high reliability organizations. Zohar and Luria (2005) developed a Group Safety Climate scale (ZGSC) and found it to have a single factor. The ZGSC scale was used as a basis in this study with the researchers rewording almost half of the items on this scale, changing the referents from the leader to the group, and trying to validate a two-factor scale. The sample was composed of 566 employees in 50 groups from a Spanish nuclear power plant. Item analysis, reliability, correlations, aggregation indexes and CFA were performed. Results revealed that the construct was shared by each unit, and our reworded Group Safety Climate (GSC) scale showed a one-factor structure and correlated to organizational safety climate, formalized procedures, safety behavior, and time pressure. This validation of the one-factor structure of the Zohar and Luria (2005) scale could strengthen and spread this scale and measure group safety climate more effectively. Copyright © 2013 National Safety Council and Elsevier Ltd. All rights reserved.

Safety Needs Mediate Stressful Events Induced Mental Disorders

PubMed Central

Gu, Simeng; Lei, Yu; Lu, Shanshan

2016-01-01

“Safety first,” we say these words almost every day, but we all take this for granted for what Maslow proposed in his famous theory of Hierarchy of Needs: safety needs come second to physiological needs. Here we propose that safety needs come before physiological needs. Safety needs are personal security, financial security, and health and well-being, which are more fundamental than physiological needs. Safety worrying is the major reason for mental disorders, such as anxiety, phobia, depression, and PTSD. The neural basis for safety is amygdala, LC/NE system, and corticotrophin-releasing hormone system, which can be regarded as a “safety circuitry,” whose major behavior function is “fight or flight” and “fear and anger” emotions. This is similar to the Appraisal theory for emotions: fear is due to the primary appraisal, which is related to safety of individual, while anger is due to secondary appraisal, which is related to coping with the unsafe situations. If coping is good, the individual will be happy; if coping failed, the individual will be sad or depressed. PMID:27738527

Safety Needs Mediate Stressful Events Induced Mental Disorders.

PubMed

Zheng, Zheng; Gu, Simeng; Lei, Yu; Lu, Shanshan; Wang, Wei; Li, Yang; Wang, Fushun

2016-01-01

"Safety first," we say these words almost every day, but we all take this for granted for what Maslow proposed in his famous theory of Hierarchy of Needs : safety needs come second to physiological needs. Here we propose that safety needs come before physiological needs. Safety needs are personal security, financial security, and health and well-being, which are more fundamental than physiological needs. Safety worrying is the major reason for mental disorders, such as anxiety, phobia, depression, and PTSD. The neural basis for safety is amygdala, LC/NE system, and corticotrophin-releasing hormone system, which can be regarded as a "safety circuitry," whose major behavior function is "fight or flight" and "fear and anger" emotions. This is similar to the Appraisal theory for emotions: fear is due to the primary appraisal, which is related to safety of individual, while anger is due to secondary appraisal, which is related to coping with the unsafe situations. If coping is good, the individual will be happy; if coping failed, the individual will be sad or depressed.

Y-12 PLANT NUCLEAR SAFETY HANDBOOK

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

Wachter, J.W. ed.; Bailey, M.L.; Cagle, T.J.

1963-03-27

Information needed to solve nuclear safety problems is condensed into a reference book for use by persons familiar with the field. Included are a glossary of terms; useful tables; nuclear constants; criticality calculations; basic nuclear safety limits; solution geometries and critical values; metal critical values; criticality values for intermediate, heterogeneous, and interacting systems; miscellaneous and related information; and report number, author, and subject indexes. (C.H.)

Molecular Symmetry in Ab Initio Calculations

NASA Astrophysics Data System (ADS)

Madhavan, P. V.; Written, J. L.

1987-05-01

A scheme is presented for the construction of the Fock matrix in LCAO-SCF calculations and for the transformation of basis integrals to LCAO-MO integrals that can utilize several symmetry unique lists of integrals corresponding to different symmetry groups. The algorithm is fully compatible with vector processing machines and is especially suited for parallel processing machines.

Fire safety in transit systems fault tree analysis

DOT National Transportation Integrated Search

1981-09-01

Fire safety countermeasures applicable to transit vehicles are identified and evaluated. This document contains fault trees which illustrate the sequences of events which may lead to a transit-fire related casualty. A description of the basis for the...

Acute And Long-Term Bioeffects And Lamp Safety

NASA Astrophysics Data System (ADS)

Andersen, F. Alan

1980-10-01

Knowledge of both acute and chronic biological effects is currently used to evaluate lamp safety. In some cases, a quantitative basis for avoiding exposures greater than a certain value can be stated. In other cases, however, only a qualitative estimate of the hazard is available. In a discussion that uses mercury vapor lamps, tanning booths, and sodium vapor lamps as examples, the interplay between the two types of data leading to an evaluation of lamp safety is described.

Determination of Waste Groupings for Safety Analyses

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

BARKER, S.A.

2000-04-27

Two workshops were held in May and July 1999 to review data analysis methodologies associated with the analysis of flammable gas behavior. The workshop participants decided that missing data could he estimated by using a distribution of values that encompassed tanks with wastes that behaved in a similar fashion. It was also determined that because of the limited amount of tank data pertaining to flammable gas generation and retention, it was not justified to divide the tanks into many small waste groupings. The purpose for grouping tanks is so that limited gas retention and release data, which may be availablemore » for some tanks within a group, can be applied to other tanks containing the same waste form. This is necessary when estimating waste properties for tanks with missing or incomplete information. Following the workshop, a preliminary tank grouping was prepared based on content of solids, liquids, sludge, saltcake, or salt slurry The saltcake and salt slurry were then grouped together and referred to as saltcake/salt slurry. Initial tank classifications were based on waste forms from the Rest Basis Inventory, the Hanford Defined Waste (HDW) (''Agnew'') Model, or the Waste Tank Summary (''Hanlon'') Report The results of this grouping arc presented in ''Flamable Gas Safety Analysis Data Review'', SNL-000 198 (Barker, et al., 1999). At the time of the release of SNL-000198, tank waste inventories were not consistent between published sources, such as the ''Best Basis Inventory'' and the ''Waste Tank Summary Report for Month Ending August 31, 1999'' (Hanlon l999). This calculation note documents the process and basis used when revising the waste groupings following the release of SNL-000198. The waste layer volume information is compared between the various databases, including information obtained from process measurements. Differences are then resolved based on tank characterization information and waste behavior.« less

AP1000{sup R} nuclear power plant safety overview for spent fuel cooling

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

Gorgemans, J.; Mulhollem, L.; Glavin, J.

2012-07-01

The AP1000{sup R} plant is an 1100-MWe class pressurized water reactor with passive safety features and extensive plant simplifications that enhance construction, operation, maintenance, safety and costs. The AP1000 design uses passive features to mitigate design basis accidents. The passive safety systems are designed to function without safety-grade support systems such as AC power, component cooling water, service water or HVAC. Furthermore, these passive features 'fail safe' during a non-LOCA event such that DC power and instrumentation are not required. The AP1000 also has simple, active, defense-in-depth systems to support normal plant operations. These active systems provide the first levelmore » of defense against more probable events and they provide investment protection, reduce the demands on the passive features and support the probabilistic risk assessment. The AP1000 passive safety approach allows the plant to achieve and maintain safe shutdown in case of an accident for 72 hours without operator action, meeting the expectations provided in the U.S. Utility Requirement Document and the European Utility Requirements for passive plants. Limited operator actions are required to maintain safe conditions in the spent fuel pool via passive means. In line with the AP1000 approach to safety described above, the AP1000 plant design features multiple, diverse lines of defense to ensure spent fuel cooling can be maintained for design-basis events and beyond design-basis accidents. During normal and abnormal conditions, defense-in-depth and other systems provide highly reliable spent fuel pool cooling. They rely on off-site AC power or the on-site standby diesel generators. For unlikely design basis events with an extended loss of AC power (i.e., station blackout) or loss of heat sink or both, spent fuel cooling can still be provided indefinitely: - Passive systems, requiring minimal or no operator actions, are sufficient for at least 72 hours under all

Towards Measurement of Confidence in Safety Cases

NASA Technical Reports Server (NTRS)

Denney, Ewen; Paim Ganesh J.; Habli, Ibrahim

2011-01-01

Arguments in safety cases are predominantly qualitative. This is partly attributed to the lack of sufficient design and operational data necessary to measure the achievement of high-dependability targets, particularly for safety-critical functions implemented in software. The subjective nature of many forms of evidence, such as expert judgment and process maturity, also contributes to the overwhelming dependence on qualitative arguments. However, where data for quantitative measurements is systematically collected, quantitative arguments provide far more benefits over qualitative arguments, in assessing confidence in the safety case. In this paper, we propose a basis for developing and evaluating integrated qualitative and quantitative safety arguments based on the Goal Structuring Notation (GSN) and Bayesian Networks (BN). The approach we propose identifies structures within GSN-based arguments where uncertainties can be quantified. BN are then used to provide a means to reason about confidence in a probabilistic way. We illustrate our approach using a fragment of a safety case for an unmanned aerial system and conclude with some preliminary observations

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

NASA Astrophysics Data System (ADS)

Bennie, Simon J.; Stella, Martina; Miller, Thomas F.; Manby, Frederick R.

2015-07-01

Methods where an accurate wavefunction is embedded in a density-functional description of the surrounding environment have recently been simplified through the use of a projection operator to ensure orthogonality of orbital subspaces. Projector embedding already offers significant performance gains over conventional post-Hartree-Fock methods by reducing the number of correlated occupied orbitals. However, in our first applications of the method, we used the atomic-orbital basis for the full system, even for the correlated wavefunction calculation in a small, active subsystem. Here, we further develop our method for truncating the atomic-orbital basis to include only functions within or close to the active subsystem. The number of atomic orbitals in a calculation on a fixed active subsystem becomes asymptotically independent of the size of the environment, producing the required O ( N 0 ) scaling of cost of the calculation in the active subsystem, and accuracy is controlled by a single parameter. The applicability of this approach is demonstrated for the embedded many-body expansion of binding energies of water hexamers and calculation of reaction barriers of SN2 substitution of fluorine by chlorine in α-fluoroalkanes.

The Ba 4d-4f giant dipole resonance in complex Ba/Si compounds

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

Sahle, Ch. J.; Sternemann, C.; Sternemann, H.

2014-08-06

The shape of the Ba 4d–4f giant dipole resonance is studied for Ba atoms embedded inside complex Si networks covering structures consisting of Si nanocages and nanotubes, i.e. the clathrate Ba 8Si 46, the complex compound BaSi 6, and the semiconducting BaSi 2. Here, non-resonant x-ray Raman scattering is used to investigate confinement effects on the shape of the giant resonance in the vicinity of the Ba NIV, V-edge. The distinct momentum transfer dependence of the spectra is analyzed and discussed. The measurements are compared to calculations of the giant resonance within time-dependent local density approximation in the dipole limit.more » No modulation of the giant resonance's shape for Ba atoms confined in different local environments was observed, in contrast to the calculations. The absence of such shape modulation for complex Ba/Si compounds is discussed providing important implications for further studies of giant resonance phenomena utilizing both theory and experiment.« less

The Ba 4d-4f giant dipole resonance in complex Ba/Si compounds

NASA Astrophysics Data System (ADS)

Sahle, Ch J.; Sternemann, C.; Sternemann, H.; Tse, J. S.; Gordon, R. A.; Desgreniers, S.; Maekawa, S.; Yamanaka, S.; Lehmkühler, F.; Wieland, D. C. F.; Mende, K.; Huotari, S.; Tolan, M.

2014-02-01

The shape of the Ba 4d-4f giant dipole resonance is studied for Ba atoms embedded inside complex Si networks covering structures consisting of Si nanocages and nanotubes, i.e. the clathrate Ba8Si46, the complex compound BaSi6, and the semiconducting BaSi2. Here, non-resonant x-ray Raman scattering is used to investigate confinement effects on the shape of the giant resonance in the vicinity of the Ba NIV, V-edge. The distinct momentum transfer dependence of the spectra is analyzed and discussed. The measurements are compared to calculations of the giant resonance within time-dependent local density approximation in the dipole limit. No modulation of the giant resonance’s shape for Ba atoms confined in different local environments was observed, in contrast to the calculations. The absence of such shape modulation for complex Ba/Si compounds is discussed providing important implications for further studies of giant resonance phenomena utilizing both theory and experiment.

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

NASA Astrophysics Data System (ADS)

Ratcliff, Laura E.; Degomme, A.; Flores-Livas, José A.; Goedecker, Stefan; Genovese, Luigi

2018-03-01

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding or even out of reach if high quality basis sets are used. We present a highly optimized multiple graphics processing unit implementation of the exact exchange operator which allows one to perform fast hybrid functional density-functional theory (DFT) calculations with systematic basis sets without additional approximations for up to a thousand atoms. With this method hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution that is of the same order of magnitude as traditional semilocal-GGA functionals. The method is implemented in a portable open-source library.

Research on station management in subway operation safety

NASA Astrophysics Data System (ADS)

Li, Yiman

2017-10-01

The management of subway station is an important part of the safe operation of urban subway. In order to ensure the safety of subway operation, it is necessary to study the relevant factors that affect station management. In the protection of subway safety operations on the basis of improving the quality of service, to promote the sustained and healthy development of subway stations. This paper discusses the influencing factors of subway operation accident and station management, and analyzes the specific contents of station management security for subway operation, and develops effective suppression measures. It is desirable to improve the operational quality and safety factor for subway operations.

Generation III reactors safety requirements and the design solutions

NASA Astrophysics Data System (ADS)

Felten, P.

2009-03-01

Nuclear energy's public acceptance, and hence its development, depends on its safety. As a reactor designer, we will first briefly remind the basic safety principles of nuclear reactors' design. We will then show how the industry, and in particular Areva with its EPR, made design evolution in the wake of the Three Miles Island accident in 1979. In particular, for this new generation of reactors, severe accidents are taken into account beyond the standard design basis accidents. Today, Areva's EPR meets all so-called "generation III" safety requirements and was licensed by several nuclear safety authorities in the world. Many innovative solutions are integrated in the EPR, some of which will be introduced here.

Polarizability calculations on water, hydrogen, oxygen, and carbon dioxide

NASA Technical Reports Server (NTRS)

Nir, S.; Adams, S.; Rein, R.

1973-01-01

A semiclassical model of damped oscillators is used as a basis for the calculation of the dispersion of the refractive index, polarizability, and dielectric permeability in water, hydrogen, and oxygen in liquid and gaseous states, and in gaseous carbon dioxide. The absorption coefficient and the imaginary part of the refractive index are also calculated at corresponding wavelengths. A good agreement is obtained between the observed and calculated values of refractive indices, and between those of absorption coefficients in the region of absorption bands. The calculated values of oscillator strengths and damping factors are also discussed. The value of the polarizability of liquid water was about 2.8 times that of previous calculations.

Saudi Arabian ICU safety culture and nurses' attitudes.

PubMed

Alayed, Abdulrahman S; Lööf, Helena; Johansson, Unn-Britt

2014-01-01

The purpose of this paper is to examine nurses' attitudes towards safety culture in six Saudi Arabian intensive care units (ICUs). The study is descriptive with a cross-sectional design. The Safety Attitude Questionnaire (SAQ)-ICU version was distributed and 216 completed questionnaires were returned. The findings provide a basis for further research on Saudi Arabian ICU safety culture. This study showed that the SAQ-ICU can be used to measure safety climate to identify areas for improvement according to nurse attitudes and perceptions. Findings indicate that ICU safety culture is an important issue that hospital managers should prioritise. The SAQ-ICU questionnaire, used to measure safety climate in Saudi Arabian ICUs, identifies service strengths and improvement areas according to attitudes and perceptions. To the knowledge, this is the first study to use SAQ to examine nurses' safety culture attitudes in Saudi Arabian ICUs. The present findings provide a baseline and further details about Saudi Arabian ICU safety. Study participants represented nine nationalities, indicating the nursing workforce's diversity, which is expected to continue in the future. Such a nursing cultural heterogeneity calls for further studies to examine and evaluate attitudes and values to improve ICU safety culture.

Ab initio calculations for non-strange and strange few-baryon systems

NASA Astrophysics Data System (ADS)

Leidemann, Winfried

2018-03-01

Concerning the non-strange particle systems the low-energy excitation spectra of the three- and four-body helium isotopes are studied. Objects of the study are the astrophysical S-factor S12 of the radiative proton deuteron capture d(p, )3He and the width of the 4He isoscalar monopole resonance. Both observables are calculated using the Lorentz integral transform (LIT) method. The LIT equations are solved via expansions of the LIT states on a specifically modified hyperspherical harmonics (HH) basis. It is illustrated that at low energies such a modification allows to work with much higher LIT resolutions than with an unmodified HH basis. It is discussed that this opens up the possibility to determine astrophysical S-factors as well as the width of low-lying resonances with the LIT method. In the sector of strange baryon systems binding energies of the hypernucleus _Λ ^3{{H}} H are calculated using a nonsymmetrized HH basis. The results are compared with those calculated by various other groups with different methods. For all the considered non-strange and strange baryon systems it is shown that high-precision results are obtained.

Simulation and prediction of the thuringiensin abiotic degradation processes in aqueous solution by a radius basis function neural network model.

PubMed

Zhou, Jingwen; Xu, Zhenghong; Chen, Shouwen

2013-04-01

The thuringiensin abiotic degradation processes in aqueous solution under different conditions, with a pH range of 5.0-9.0 and a temperature range of 10-40°C, were systematically investigated by an exponential decay model and a radius basis function (RBF) neural network model, respectively. The half-lives of thuringiensin calculated by the exponential decay model ranged from 2.72 d to 16.19 d under the different conditions mentioned above. Furthermore, an RBF model with accuracy of 0.1 and SPREAD value 5 was employed to model the degradation processes. The results showed that the model could simulate and predict the degradation processes well. Both the half-lives and the prediction data showed that thuringiensin was an easily degradable antibiotic, which could be an important factor in the evaluation of its safety. Copyright © 2012 Elsevier Ltd. All rights reserved.

77 FR 42638 - Safety Zone: Sea World San Diego Fireworks, Mission Bay; San Diego, CA

Federal Register 2010, 2011, 2012, 2013, 2014

2012-07-20

... 1625-AA00 Safety Zone: Sea World San Diego Fireworks, Mission Bay; San Diego, CA AGENCY: Coast Guard... navigable waters of Mission Bay in support of the Sea World San Diego Fireworks. This safety zone is..., since immediate action is needed to ensure the public's safety. B. Basis and Purpose Sea World is...

Supporting calculations and assumptions for use in WESF safetyanalysis

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

Hey, B.E.

This document provides a single location for calculations and assumptions used in support of Waste Encapsulation and Storage Facility (WESF) safety analyses. It also provides the technical details and bases necessary to justify the contained results.

The dread factor: how hazards and safety training influence learning and performance.

PubMed

Burke, Michael J; Salvador, Rommel O; Smith-Crowe, Kristin; Chan-Serafin, Suzanne; Smith, Alexis; Sonesh, Shirley

2011-01-01

On the basis of hypotheses derived from social and experiential learning theories, we meta-analytically investigated how safety training and workplace hazards impact the development of safety knowledge and safety performance. The results were consistent with an expected interaction between the level of engagement of safety training and hazardous event/exposure severity in the promotion of safety knowledge and performance. For safety knowledge and safety performance, highly engaging training was considerably more effective than less engaging training when hazardous event/exposure severity was high, whereas highly and less engaging training had comparable levels of effectiveness when hazardous event/exposure severity was low. Implications of these findings for theory testing and incorporating information on objective risk into workplace safety research and practice are discussed.

40 CFR 90.419 - Raw emission sampling calculations-gasoline fueled engines.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 20 2011-07-01 2011-07-01 false Raw emission sampling calculations... KILOWATTS Gaseous Exhaust Test Procedures § 90.419 Raw emission sampling calculations—gasoline fueled... selected as the basis for mass emission calculations using the raw gas method. ER03JY95.022 Where: WHC...

40 CFR 90.419 - Raw emission sampling calculations-gasoline fueled engines.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 20 2010-07-01 2010-07-01 false Raw emission sampling calculations... KILOWATTS Gaseous Exhaust Test Procedures § 90.419 Raw emission sampling calculations—gasoline fueled... selected as the basis for mass emission calculations using the raw gas method. ER03JY95.022 Where: WHC...

Vibrational spectroscopy investigation and density functional theory calculations on (E)-N‧-(4-methoxybenzylidene) benzohydrazide

NASA Astrophysics Data System (ADS)

Saleem, H.; Subashchandrabose, S.; Ramesh Babu, N.; Syed Ali Padusha, M.

2015-05-01

The FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N‧-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method. NBO analysis has been carried out to explore the hyperconjugative interactions and their second order stabilization energy within the molecule. The molecular orbitals (MO's) and its energy gap were studied. The first order hyperpolarizability (β0) and related properties (β, α0, Δα) of MBBH are also calculated. All theoretical calculations were performed on the basis of B3LYP/6-311++G(d,p) level of theory.

Neutronics calculations on the impact of burnable poisons to safety and non-proliferation aspects of inert matrix fuel

NASA Astrophysics Data System (ADS)

Pistner, C.; Liebert, W.; Fujara, F.

2006-06-01

Inert matrix fuels (IMF) with plutonium may play a significant role to dispose of stockpiles of separated plutonium from military or civilian origin. For reasons of reactivity control of such fuels, burnable poisons (BP) will have to be used. The impact of different possible BP candidates (B, Eu, Er and Gd) on the achievable burnup as well as on safety and non-proliferation aspects of IMF are analyzed. To this end, cell burnup calculations have been performed and burnup dependent reactivity coefficients (boron worth, fuel temperature and moderator void coefficient) were calculated. All BP candidates were analyzed for one initial BP concentration and a range of different initial plutonium-concentrations (0.4-1.0 g cm-3) for reactor-grade plutonium isotopic composition as well as for weapon-grade plutonium. For the two most promising BP candidates (Er and Gd), a range of different BP concentrations was investigated to study the impact of BP concentration on fuel burnup. A set of reference fuels was identified to compare the performance of uranium-fuels, MOX and IMF with respect to (1) the fraction of initial plutonium being burned, (2) the remaining absolute plutonium concentration in the spent fuel and (3) the shift in the isotopic composition of the remaining plutonium leading to differences in the heat and neutron rate produced. In the case of IMF, the remaining Pu in spent fuel is unattractive for a would be proliferator. This underlines the attractiveness of an IMF approach for disposal of Pu from a non-proliferation perspective.

49 CFR Appendix A to Part 385 - Explanation of Safety Audit Evaluation Criteria

Code of Federal Regulations, 2010 CFR

2010-10-01

... safety management controls in place, is included in Appendix B, VII. List of Acute and Critical... having similar characteristics are combined together into six regulatory areas called “factors.” The regulatory factors, evaluated on the basis of the adequacy of the carrier's safety management controls, are...

Preliminary Authorization Basis Documentation for the Proposed Bio Safety Level 3 (BSl-3) Facility

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

Altenbach, T J; Nguyen, S N

2003-09-20

Lawrence Livermore National Laboratory (LLNL) is proposing to construct a biosafety level (BSL-3) facility at Site 200 in Livermore, California. Biosafety level 3 (BSL-3) is a designation assigned by the Centers for Disease Control and Prevention (CDC) and National Institutes Health (NIH) for handling infectious organisms based on the specific microorganisms and associated operations. Biosafety levels range from BSL-1 (lowest hazard) to BSL-4 (highest hazard). Details about the BSL-3 criteria are described in the Center of Disease Control and Prevention (CDC)/National Institutes of Health (NIH)'s publication ''Biosafety Microbiological and Biomedical Laboratories'' (BMBL), 4th edition (CDC 1999): The BSL-3 facility willmore » be built in accordance with the required BMBL guidelines. This Preliminary Authorization Basis Documentation (PABD) for the proposed BSL-3 facility has been prepared in accordance with the current contractual requirements at LLNL. This includes the LLNL Environment, Safety, and Health Manual (ES&H Manual) and applicable Work Smart Standards, including the biosafety standards, such as the aforementioned BMBL and the NIH Guidelines for Research Involving Recombinant DNA Molecules: The proposed BSL-3 facility is a 1,100 ft{sup 2}, one-story permanent prefabricated facility, which will have three individual BSL-3 laboratory rooms (one of which is an animal biosafety level-3 [ABSL-3] laboratory to handle rodents), a mechanical room, clothes-change and shower rooms, and small storage space (Figure 3.1). The BSL-3 facility will be designed and operated accordance with guidelines for BSL-3 laboratories established by the CDC and the NIH. No radiological, high explosives, fissile, or propellant material will be used or stored in the proposed BSL-3 facility. The BSL-3 facility will be used to develop scientific tools to identify and understand the pathogens of medical, environmental, and forensic importance. Microorganisms that are to be handled in

Technical Basis for Electromagnetic Compatibility Regulatory Guidance Update

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

Ewing, Paul D.; Korsah, Kofi; Harrison, Thomas J.

2016-03-01

The objective of this report is to serve as the technical basis document for the next, planned revision of this RG that highlights and provides the rationale for the recommended changes. The structure of this document follows and summarizes the several assessment activities undertaken during the course of this project to evaluate new and updated electromagnetic compatibility (EMC) standards, testing methods and limits, and relevant technology developments being incorporated into plant activities that may have EMI/RFI implications, as well as other specific issues, including impacts of electrostatic discharge (ESD) on safety equipment and impacts on increased usage of wireless devicesmore » in nuclear power plants.« less

Structural Deterministic Safety Factors Selection Criteria and Verification

NASA Technical Reports Server (NTRS)

Verderaime, V.

1992-01-01

Though current deterministic safety factors are arbitrarily and unaccountably specified, its ratio is rooted in resistive and applied stress probability distributions. This study approached the deterministic method from a probabilistic concept leading to a more systematic and coherent philosophy and criterion for designing more uniform and reliable high-performance structures. The deterministic method was noted to consist of three safety factors: a standard deviation multiplier of the applied stress distribution; a K-factor for the A- or B-basis material ultimate stress; and the conventional safety factor to ensure that the applied stress does not operate in the inelastic zone of metallic materials. The conventional safety factor is specifically defined as the ratio of ultimate-to-yield stresses. A deterministic safety index of the combined safety factors was derived from which the corresponding reliability proved the deterministic method is not reliability sensitive. The bases for selecting safety factors are presented and verification requirements are discussed. The suggested deterministic approach is applicable to all NASA, DOD, and commercial high-performance structures under static stresses.

Fragment approach to constrained density functional theory calculations using Daubechies wavelets

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

Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan

2015-06-21

In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix ofmore » the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.« less

A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.

PubMed

Olejniczak, Małgorzata; Bast, Radovan; Saue, Trond; Pecul, Magdalena

2012-01-07

We report the implementation of nuclear magnetic resonance (NMR) shielding tensors within the four-component relativistic Kohn-Sham density functional theory including non-collinear spin magnetization and employing London atomic orbitals to ensure gauge origin independent results, together with a new and efficient scheme for assuring correct balance between the large and small components of a molecular four-component spinor in the presence of an external magnetic field (simple magnetic balance). To test our formalism we have carried out calculations of NMR shielding tensors for the HX series (X = F, Cl, Br, I, At), the Xe atom, and the Xe dimer. The advantage of simple magnetic balance scheme combined with the use of London atomic orbitals is the fast convergence of results (when compared with restricted kinetic balance) and elimination of linear dependencies in the basis set (when compared to unrestricted kinetic balance). The effect of including spin magnetization in the description of NMR shielding tensor has been found important for hydrogen atoms in heavy HX molecules, causing an increase of isotropic values of 10%, but negligible for heavy atoms.

The comfort and satisfaction of air travelers - Basis for a descriptive model

NASA Technical Reports Server (NTRS)

Jacobson, I. D.; Martinez, J.

1974-01-01

The results of a questionnaire and interview survey are used as a basis for proposing a descriptive model of the comfort and satisfaction of the commercial air traveler. Passenger attitudes toward the present commercial air travel system are examined. Comfort is interpreted as being represented by a four-dimensional composite of commonly encountered environmental variables. Satisfaction is represented as a composite of safety, cost-benefit, luxury, and in-flight activity dimensions.

Criticality Safety Evaluation of the LLNL Inherently Safe Subcritical Assembly (ISSA)

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

Percher, Catherine

2012-06-19

The LLNL Nuclear Criticality Safety Division has developed a training center to illustrate criticality safety and reactor physics concepts through hands-on experimental training. The experimental assembly, the Inherently Safe Subcritical Assembly (ISSA), uses surplus highly enriched research reactor fuel configured in a water tank. The training activities will be conducted by LLNL following the requirements of an Integration Work Sheet (IWS) and associated Safety Plan. Students will be allowed to handle the fissile material under the supervision of LLNL instructors. This report provides the technical criticality safety basis for instructional operations with the ISSA experimental assembly.

Ab initio calculation of infrared intensities for hydrogen peroxide

NASA Technical Reports Server (NTRS)

Rogers, J. D.; Hillman, J. J.

1982-01-01

Results of an ab initio SCF quantum mechanical study are used to derive estimates for the infrared intensities of the fundamental vibrations of hydrogen peroxide. Atomic polar tensors (APTs) were calculated on the basis of a 4-31G basis set, and used to derive absolute intensities for the vibrational transitions. Comparison of the APTs calculated for H2O2 with those previously obtained for H2O and CH3OH, and of the absolute intensities derived from the H2O2 APTs with those derived from APTs transferred from H2O and CH3OH, reveals the sets of values to differ by no more than a factor of two, supporting the validity of the theoretical calculation. Values of the infrared intensities obtained correspond to A1 = 14.5 km/mol, A2 = 0.91 km/mol, A3 = 0.058 km/mol, A4 = 123 km/mol, A5 = 46.2 km/mol, and A6 = 101 km/mol. Charge, charge flux and overlap contributions to the dipole moment derivatives are also computed.

Ab initio calculation of infrared intensities for hydrogen peroxide

NASA Astrophysics Data System (ADS)

Rogers, J. D.; Hillman, J. J.

1982-04-01

Results of an ab initio SCF quantum mechanical study are used to derive estimates for the infrared intensities of the fundamental vibrations of hydrogen peroxide. Atomic polar tensors (APTs) were calculated on the basis of a 4-31G basis set, and used to derive absolute intensities for the vibrational transitions. Comparison of the APTs calculated for H2O2 with those previously obtained for H2O and CH3OH, and of the absolute intensities derived from the H2O2 APTs with those derived from APTs transferred from H2O and CH3OH, reveals the sets of values to differ by no more than a factor of two, supporting the validity of the theoretical calculation. Values of the infrared intensities obtained correspond to A1 = 14.5 km/mol, A2 = 0.91 km/mol, A3 = 0.058 km/mol, A4 = 123 km/mol, A5 = 46.2 km/mol, and A6 = 101 km/mol. Charge, charge flux and overlap contributions to the dipole moment derivatives are also computed.

Water Resistant Container Technical Basis Document for the TA-55 Criticality Safety Program

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

Smith, Paul Herrick; Teague, Jonathan Gayle

Criticality safety at TA-55 relies on nuclear material containers that are water resistant to prevent significant amounts of water from coming into contact with fissile material in the event of a fire that causes a breach of glovevbox confinement and subsequent fire water ingress. A “water tight container” is a container that will not allow more than 50ml of water ingress when fully submerged, except when under sufficient pressure to produce structural discontinuity. There are many types of containers, welded containers, hermetically sealed containers, filtered containers, etc.

7 CFR 51.308 - Methods of sampling and calculation of percentages.

Code of Federal Regulations, 2012 CFR

2012-01-01

..., CERTIFICATION, AND STANDARDS) United States Standards for Grades of Apples Methods of Sampling and Calculation... where the minimum diameter of the smallest apple does not vary more than 1/2 inch from the minimum diameter of the largest apple, percentages shall be calculated on the basis of count. (b) In all other...

7 CFR 51.308 - Methods of sampling and calculation of percentages.

Code of Federal Regulations, 2011 CFR

2011-01-01

..., CERTIFICATION, AND STANDARDS) United States Standards for Grades of Apples Methods of Sampling and Calculation... where the minimum diameter of the smallest apple does not vary more than 1/2 inch from the minimum diameter of the largest apple, percentages shall be calculated on the basis of count. (b) In all other...

7 CFR 51.308 - Methods of sampling and calculation of percentages.

Code of Federal Regulations, 2010 CFR

2010-01-01

..., CERTIFICATION, AND STANDARDS) United States Standards for Grades of Apples Methods of Sampling and Calculation... where the minimum diameter of the smallest apple does not vary more than 1/2 inch from the minimum diameter of the largest apple, percentages shall be calculated on the basis of count. (b) In all other...

45 CFR 156.135 - AV calculation for determining level of coverage.

Code of Federal Regulations, 2014 CFR

2014-10-01

... state-specific data set will be used as the standard population to calculate AV in accordance with paragraph (a) of this section. The data set may be approved by HHS if it is submitted in accordance with... reliable and stable basis for area-specific calculations; and (5) Contains claims data on health care...

Near Hartree-Fock quality GTO basis sets for the first- and third-row atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry

1989-01-01

Energy-optimized Gaussian-type-orbital (GTO) basis sets of accuracy approaching that of numerical Hartree-Fock computations are compiled for the elements of the first and third rows of the periodic table. The methods employed in calculating the sets are explained; the applicability of the sets to electronic-structure calculations is discussed; and the results are presented in tables and briefly characterized.

Reduced basis technique for evaluating the sensitivity coefficients of the nonlinear tire response

NASA Technical Reports Server (NTRS)

Noor, Ahmed K.; Tanner, John A.; Peters, Jeanne M.

1992-01-01

An efficient reduced-basis technique is proposed for calculating the sensitivity of nonlinear tire response to variations in the design variables. The tire is modeled using a 2-D, moderate rotation, laminated anisotropic shell theory, including the effects of variation in material and geometric parameters. The vector of structural response and its first-order and second-order sensitivity coefficients are each expressed as a linear combination of a small number of basis vectors. The effectiveness of the basis vectors used in approximating the sensitivity coefficients is demonstrated by a numerical example involving the Space Shuttle nose-gear tire, which is subjected to uniform inflation pressure.

School Safety Project: Product Evaluation, 1990-1991.

ERIC Educational Resources Information Center

Saginaw Public Schools, MI. Dept. of Evaluation Services.

A districtwide school safety project implemented in Saginaw, Michigan, in 1990-91, the third year of its operation, is evaluated in this report. The project is evaluated on the basis of the following objectives: employment and training of home-school liaison officers; establishment of an advisory council; development and implementation of…

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions.

PubMed

Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G

2015-11-05

Time-dependent Kohn-Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy spectra are often complicated by artificially lowered higher-energy states. This affects even the lowest energy excited states. Here, by calculating the lowest energy spin-conserving excited state for atoms from H to K and for formaldehyde, we show that this problem does not occur in multiconfiguration pair-density functional theory (MC-PDFT). We use the tPBE on-top density functional, which is a translation of the PBE exchange-correlation functional. We compare to a robust multireference method, namely, complete active space second-order perturbation theory (CASPT2), and to TD-KS-DFT with two popular exchange-correlation functionals, PBE and PBE0. We find for atoms that the mean unsigned error (MUE) of MC-PDFT with the tPBE functional improves from 0.42 to 0.40 eV with a double set of diffuse functions, whereas the MUEs for PBE and PBE0 drastically increase from 0.74 to 2.49 eV and from 0.45 to 1.47 eV, respectively.

DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine

NASA Astrophysics Data System (ADS)

Premkumar, S.; Jawahar, A.; Mathavan, T.; Kumara Dhas, M.; Sathe, V. G.; Milton Franklin Benial, A.

2014-08-01

The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis.

Self-diffusion and conductivity in an ultracold strongly coupled plasma: Calculation by the method of molecular dynamics

NASA Astrophysics Data System (ADS)

Zelener, B. B.; Zelener, B. V.; Manykin, E. A.; Bronin, S. Ya; Bobrov, A. A.; Khikhlukha, D. R.

2018-01-01

We present results of calculations by the method of molecular dynamics of self-diffusion and conductivity of electron and ion components of ultracold plasma in a comparison with available theoretical and experimental data. For the ion self-diffusion coefficient, good agreement was obtained with experiments on ultracold plasma. The results of the calculation of self-diffusion also agree well with other calculations performed for the same values of the coupling parameter, but at high temperatures. The difference in the results of the conductivity calculations on the basis of the current autocorrelation function and on the basis of the diffusion coefficient is discussed.

The effect of diffuse basis functions on valence bond structural weights

NASA Astrophysics Data System (ADS)

Galbraith, John Morrison; James, Andrew M.; Nemes, Coleen T.

2014-03-01

Structural weights and bond dissociation energies have been determined for H-F, H-X, and F-X molecules (-X = -OH, -NH2, and -CH3) at the valence bond self-consistent field (VBSCF) and breathing orbital valence bond (BOVB) levels of theory with the aug-cc-pVDZ and 6-31++G(d,p) basis sets. At the BOVB level, the aug-cc-pVDZ basis set yields a counterintuitive ordering of ionic structural weights when the initial heavy atom s-type basis functions are included. For H-F, H-OH, and F-X, the ordering follows chemical intuition when these basis functions are not included. These counterintuitive weights are shown to be a result of the diffuse polarisation function on one VB fragment being spatially located, in part, on the other VB fragment. Except in the case of F-CH3, this problem is corrected with the 6-31++G(d,p) basis set. The initial heavy atom s-type functions are shown to make an important contribution to the VB orbitals and bond dissociation energies and, therefore, should not be excluded. It is recommended to not use diffuse basis sets in valence bond calculations unless absolutely necessary. If diffuse basis sets are needed, the 6-31++G(d,p) basis set should be used with caution and the structural weights checked against VBSCF values which have been shown to follow the expected ordering in all cases.

Safety profile: fifteen years of clinical experience with ibuprofen.

PubMed

Royer, G L; Seckman, C E; Welshman, I R

1984-07-13

Since its introduction in the United States in 1974, ibuprofen (Motrin, Upjohn) has been shown to be safe and effective for the treatment of pain, dysmenorrhea, inflammation, and fever. A careful review of pre-registration and postmarketing data from both patients and normal subjects clearly indicates ibuprofen's remarkable safety profile compared with that of aspirin and other commonly prescribed nonsteroidal anti-inflammatory agents. Continued safety can be anticipated on the basis of the past 15 years of review experience.

Neutronic calculation of fast reactors by the EUCLID/V1 integrated code

NASA Astrophysics Data System (ADS)

Koltashev, D. A.; Stakhanova, A. A.

2017-01-01

This article considers neutronic calculation of a fast-neutron lead-cooled reactor BREST-OD-300 by the EUCLID/V1 integrated code. The main goal of development and application of integrated codes is a nuclear power plant safety justification. EUCLID/V1 is integrated code designed for coupled neutronics, thermomechanical and thermohydraulic fast reactor calculations under normal and abnormal operating conditions. EUCLID/V1 code is being developed in the Nuclear Safety Institute of the Russian Academy of Sciences. The integrated code has a modular structure and consists of three main modules: thermohydraulic module HYDRA-IBRAE/LM/V1, thermomechanical module BERKUT and neutronic module DN3D. In addition, the integrated code includes databases with fuel, coolant and structural materials properties. Neutronic module DN3D provides full-scale simulation of neutronic processes in fast reactors. Heat sources distribution, control rods movement, reactivity level changes and other processes can be simulated. Neutron transport equation in multigroup diffusion approximation is solved. This paper contains some calculations implemented as a part of EUCLID/V1 code validation. A fast-neutron lead-cooled reactor BREST-OD-300 transient simulation (fuel assembly floating, decompression of passive feedback system channel) and cross-validation with MCU-FR code results are presented in this paper. The calculations demonstrate EUCLID/V1 code application for BREST-OD-300 simulating and safety justification.

Hybrid density-functional calculations of phonons in LaCoO3

NASA Astrophysics Data System (ADS)

Gryaznov, Denis; Evarestov, Robert A.; Maier, Joachim

2010-12-01

Phonon frequencies at Γ point in nonmagnetic rhombohedral phase of LaCoO3 were calculated using density-functional theory with hybrid exchange correlation functional PBE0. The calculations involved a comparison of results for two types of basis functions commonly used in ab initio calculations, namely, the plane-wave approach and linear combination of atomic orbitals, as implemented in VASP and CRYSTAL computer codes, respectively. A good qualitative, but also within an error margin of less than 30%, a quantitative agreement was observed not only between the two formalisms but also between theoretical and experimental phonon frequency predictions. Moreover, the correlation between the phonon symmetries in cubic and rhombohedral phases is discussed in detail on the basis of group-theoretical analysis. It is concluded that the hybrid PBE0 functional is able to predict correctly the phonon properties in LaCoO3 .

Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis

NASA Astrophysics Data System (ADS)

Schäfer, Tobias; Ramberger, Benjamin; Kresse, Georg

2017-03-01

We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order Møller-Plesset (MP2) perturbation theory. In contrast to previous approximation-free MP2 codes, our implementation possesses a quartic scaling, O ( N 4 ) , with respect to the system size N and offers an almost ideal parallelization efficiency. The general issue that the correlation energy converges slowly with the number of basis functions is eased by an internal basis set extrapolation. The key concept to reduce the scaling is to eliminate all summations over virtual orbitals which can be elegantly achieved in the Laplace transformed MP2 formulation using plane wave basis sets and fast Fourier transforms. Analogously, this approach could allow us to calculate second order screened exchange as well as particle-hole ladder diagrams with a similar low complexity. Hence, the presented method can be considered as a step towards systematically improved correlation energies.

Calculation of photoionization differential cross sections using complex Gauss-type orbitals.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-09-05

Accurate theoretical calculation of photoelectron angular distributions for general molecules is becoming an important tool to image various chemical reactions in real time. We show in this article that not only photoionization total cross sections but also photoelectron angular distributions can be accurately calculated using complex Gauss-type orbital (cGTO) basis functions. Our method can be easily combined with existing quantum chemistry techniques including electron correlation effects, and applied to various molecules. The so-called two-potential formula is applied to represent the transition dipole moment from an initial bound state to a final continuum state in the molecular coordinate frame. The two required continuum functions, the zeroth-order final continuum state and the first-order wave function induced by the photon field, have been variationally obtained using the complex basis function method with a mixture of appropriate cGTOs and conventional real Gauss-type orbitals (GTOs) to represent the continuum orbitals as well as the remaining bound orbitals. The complex orbital exponents of the cGTOs are optimized by fitting to the outgoing Coulomb functions. The efficiency of the current method is demonstrated through the calculations of the asymmetry parameters and molecular-frame photoelectron angular distributions of H2+ and H2 . In the calculations of H2 , the static exchange and random phase approximations are employed, and the dependence of the results on the basis functions is discussed. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Geological and seismological survey for new design-basis earthquake ground motion of Kashiwazaki-Kariwa NPS

NASA Astrophysics Data System (ADS)

Takao, M.; Mizutani, H.

2009-05-01

At about 10:13 on July 16, 2007, a strong earthquake named 'Niigata-ken Chuetsu-oki Earthquake' of Mj6.8 on Japan Meteorological Agencyfs scale occurred offshore Niigata prefecture in Japan. However, all of the nuclear reactors at Kashiwazaki-Kariwa Nuclear Power Station (KKNPS) in Niigata prefecture operated by Tokyo Electric Power Company shut down safely. In other words, automatic safety function composed of shutdown, cooling and containment worked as designed immediately after the earthquake. During the earthquake, the peak acceleration of the ground motion exceeded the design-basis ground motion (DBGM), but the force due to the earthquake applied to safety-significant facilities was about the same as or less than the design basis taken into account as static seismic force. In order to assess anew the safety of nuclear power plants, we have evaluated a new DBGM after conducting geomorphological, geological, geophysical, seismological survey and analyses. [Geomorphological, Geological and Geophysical survey] In the land area, aerial photograph interpretation was performed at least within the 30km radius to extract geographies that could possibly be tectonic reliefs as a geomorphological survey. After that, geological reconnaissance was conducted to confirm whether the extracted landforms are tectonic reliefs or not. Especially we carefully investigated Nagaoka Plain Western Boundary Fault Zone (NPWBFZ), which consists of Kakuda-Yahiko fault, Kihinomiya fault and Katakai fault, because NPWBFZ is the one of the active faults which have potential of Mj8 class in Japan. In addition to the geological survey, seismic reflection prospecting of approximate 120km in total length was completed to evaluate the geological structure of the faults and to assess the consecutiveness of the component faults of NPWBFZ. As a result of geomorphological, geological and geophysical surveys, we evaluated that the three component faults of NPWBFZ are independent to each other from the

Calculation of short-wave signal amplitude on the basis of the waveguide approach and the method of characteristics

NASA Astrophysics Data System (ADS)

Mikhailov, S. Ia.; Tumatov, K. I.

The paper compares the results obtained using two methods to calculate the amplitude of a short-wave signal field incident on or reflected from a perfectly conducting earth. A technique is presented for calculating the geometric characteristics of the field based on the waveguide approach. It is shown that applying an extended system of characteristic equations to calculate the field amplitude is inadmissible in models which include the discontinuity second derivatives of the permittivity unless a suitable treament of the discontinuity points is applied.

An algorithm for calculating exam quality as a basis for performance-based allocation of funds at medical schools.

PubMed

Kirschstein, Timo; Wolters, Alexander; Lenz, Jan-Hendrik; Fröhlich, Susanne; Hakenberg, Oliver; Kundt, Günther; Darmüntzel, Martin; Hecker, Michael; Altiner, Attila; Müller-Hilke, Brigitte

2016-01-01

The amendment of the Medical Licensing Act (ÄAppO) in Germany in 2002 led to the introduction of graded assessments in the clinical part of medical studies. This, in turn, lent new weight to the importance of written tests, even though the minimum requirements for exam quality are sometimes difficult to reach. Introducing exam quality as a criterion for the award of performance-based allocation of funds is expected to steer the attention of faculty members towards more quality and perpetuate higher standards. However, at present there is a lack of suitable algorithms for calculating exam quality. In the spring of 2014, the students' dean commissioned the "core group" for curricular improvement at the University Medical Center in Rostock to revise the criteria for the allocation of performance-based funds for teaching. In a first approach, we developed an algorithm that was based on the results of the most common type of exam in medical education, multiple choice tests. It included item difficulty and discrimination, reliability as well as the distribution of grades achieved. This algorithm quantitatively describes exam quality of multiple choice exams. However, it can also be applied to exams involving short assay questions and the OSCE. It thus allows for the quantitation of exam quality in the various subjects and - in analogy to impact factors and third party grants - a ranking among faculty. Our algorithm can be applied to all test formats in which item difficulty, the discriminatory power of the individual items, reliability of the exam and the distribution of grades are measured. Even though the content validity of an exam is not considered here, we believe that our algorithm is suitable as a general basis for performance-based allocation of funds.

Linear Scaling Density Functional Calculations with Gaussian Orbitals

NASA Technical Reports Server (NTRS)

Scuseria, Gustavo E.

1999-01-01

Recent advances in linear scaling algorithms that circumvent the computational bottlenecks of large-scale electronic structure simulations make it possible to carry out density functional calculations with Gaussian orbitals on molecules containing more than 1000 atoms and 15000 basis functions using current workstations and personal computers. This paper discusses the recent theoretical developments that have led to these advances and demonstrates in a series of benchmark calculations the present capabilities of state-of-the-art computational quantum chemistry programs for the prediction of molecular structure and properties.

Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

NASA Astrophysics Data System (ADS)

Hübener, H.; Pérez-Osorio, M. A.; Ordejón, P.; Giustino, F.

2012-09-01

We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81, 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices of silicon and diamond calculated using our method fall within 1% of reference planewaves calculations, demonstrating that this method is promising. We find that polarization orbitals are critical for achieving good agreement with planewaves calculations, and that only a few additional ζ's are required for obtaining converged results, provided the split norm is properly optimized. Our present work establishes the validity of local orbital basis sets and the self-consistent Sternheimer approach for the calculation of dielectric matrices in extended systems, and prepares the ground for future studies of electronic excitations using these methods.

Calculation of transmission probability by solving an eigenvalue problem

NASA Astrophysics Data System (ADS)

Bubin, Sergiy; Varga, Kálmán

2010-11-01

The electron transmission probability in nanodevices is calculated by solving an eigenvalue problem. The eigenvalues are the transmission probabilities and the number of nonzero eigenvalues is equal to the number of open quantum transmission eigenchannels. The number of open eigenchannels is typically a few dozen at most, thus the computational cost amounts to the calculation of a few outer eigenvalues of a complex Hermitian matrix (the transmission matrix). The method is implemented on a real space grid basis providing an alternative to localized atomic orbital based quantum transport calculations. Numerical examples are presented to illustrate the efficiency of the method.

Fuel and Carbon Dioxide Emissions Savings Calculation Methodology for Combined Heat and Power Systems

EPA Pesticide Factsheets

This paper provides the EPA Combined Heat and Power Partnership's recommended methodology for calculating fuel and carbon dioxide emissions savings from CHP compared to SHP, which serves as the basis for the EPA's CHP emissions calculator.

Time Safety Margin: Theory and Practice

DTIC Science & Technology

2016-09-01

Basic Dive Recovery Terminology The Simplest Definition of TSM: Time Safety Margin is the time to directly travel from the worst-case vector to an...Safety Margin (TSM). TSM is defined as the time in seconds to directly travel from the worst case vector (i.e. worst case combination of parameters...invoked by this AFI, base recovery planning and risk management upon the calculated TSM. TSM is the time in seconds to di- rectly travel from the worst case

Whole-coal versus ash basis in coal geochemistry: a mathematical approach to consistent interpretations

USGS Publications Warehouse

Geboy, Nicholas J.; Engle, Mark A.; Hower, James C.

2013-01-01

Several standard methods require coal to be ashed prior to geochemical analysis. Researchers, however, are commonly interested in the compositional nature of the whole-coal, not its ash. Coal geochemical data for any given sample can, therefore, be reported in the ash basis on which it is analyzed or the whole-coal basis to which the ash basis data are back calculated. Basic univariate (mean, variance, distribution, etc.) and bivariate (correlation coefficients, etc.) measures of the same suite of samples can be very different depending which reporting basis the researcher uses. These differences are not real, but an artifact resulting from the compositional nature of most geochemical data. The technical term for this artifact is subcompositional incoherence. Since compositional data are forced to a constant sum, such as 100% or 1,000,000 ppm, they possess curvilinear properties which make the Euclidean principles on which most statistical tests rely inappropriate, leading to erroneous results. Applying the isometric logratio (ilr) transformation to compositional data allows them to be represented in Euclidean space and evaluated using traditional tests without fear of producing mathematically inconsistent results. When applied to coal geochemical data, the issues related to differences between the two reporting bases are resolved as demonstrated in this paper using major oxide and trace metal data from the Pennsylvanian-age Pond Creek coal of eastern Kentucky, USA. Following ilr transformation, univariate statistics, such as mean and variance, still differ between the ash basis and whole-coal basis, but in predictable and calculated manners. Further, the stability between two different components, a bivariate measure, is identical, regardless of the reporting basis. The application of ilr transformations addresses both the erroneous results of Euclidean-based measurements on compositional data as well as the inconsistencies observed on coal geochemical data

Satisfiability of logic programming based on radial basis function neural networks

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

Hamadneh, Nawaf; Sathasivam, Saratha; Tilahun, Surafel Luleseged

2014-07-10

In this paper, we propose a new technique to test the Satisfiability of propositional logic programming and quantified Boolean formula problem in radial basis function neural networks. For this purpose, we built radial basis function neural networks to represent the proportional logic which has exactly three variables in each clause. We used the Prey-predator algorithm to calculate the output weights of the neural networks, while the K-means clustering algorithm is used to determine the hidden parameters (the centers and the widths). Mean of the sum squared error function is used to measure the activity of the two algorithms. We appliedmore » the developed technique with the recurrent radial basis function neural networks to represent the quantified Boolean formulas. The new technique can be applied to solve many applications such as electronic circuits and NP-complete problems.« less

School Safety, Severe Disciplinary Actions, and School Characteristics: A Secondary Analysis of the School Survey on Crime and Safety

ERIC Educational Resources Information Center

Han, Seunghee; Akiba, Motoko

2011-01-01

On the basis of a secondary analysis of survey data collected from 1,872 secondary school principals in the 2005-2006 School Survey on Crime and Safety, we examined the frequency of and reasons for severe disciplinary actions and the relationship between school characteristics and severe disciplinary actions. We found that severe disciplinary…

Nuclear Criticality Safety Data Book

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

Hollenbach, D. F.

The objective of this document is to support the revision of criticality safety process studies (CSPSs) for the Uranium Processing Facility (UPF) at the Y-12 National Security Complex (Y-12). This design analysis and calculation (DAC) document contains development and justification for generic inputs typically used in Nuclear Criticality Safety (NCS) DACs to model both normal and abnormal conditions of processes at UPF to support CSPSs. This will provide consistency between NCS DACs and efficiency in preparation and review of DACs, as frequently used data are provided in one reference source.

Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.

PubMed

Cao, Yixiang; Hughes, Thomas; Giesen, Dave; Halls, Mathew D; Goldberg, Alexander; Vadicherla, Tati Reddy; Sastry, Madhavi; Patel, Bhargav; Sherman, Woody; Weisman, Andrew L; Friesner, Richard A

2016-06-15

We have developed and implemented pseudospectral time-dependent density-functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate restricted singlet and restricted triplet, as well as unrestricted excitation energies with either full linear response (FLR) or the Tamm-Dancoff approximation (TDA) with the pseudospectral length scales, pseudospectral atomic corrections, and pseudospectral multigrid strategy included in the implementations to improve the chemical accuracy and to speed the pseudospectral calculations. The calculations based on pseudospectral time-dependent density-functional theory with full linear response (PS-FLR-TDDFT) and within the Tamm-Dancoff approximation (PS-TDA-TDDFT) for G2 set molecules using B3LYP/6-31G*(*) show mean and maximum absolute deviations of 0.0015 eV and 0.0081 eV, 0.0007 eV and 0.0064 eV, 0.0004 eV and 0.0022 eV for restricted singlet excitation energies, restricted triplet excitation energies, and unrestricted excitation energies, respectively; compared with the results calculated from the conventional spectral method. The application of PS-FLR-TDDFT to OLED molecules and organic dyes, as well as the comparisons for results calculated from PS-FLR-TDDFT and best estimations demonstrate that the accuracy of both PS-FLR-TDDFT and PS-TDA-TDDFT. Calculations for a set of medium-sized molecules, including Cn fullerenes and nanotubes, using the B3LYP functional and 6-31G(**) basis set show PS-TDA-TDDFT provides 19- to 34-fold speedups for Cn fullerenes with 450-1470 basis functions, 11- to 32-fold speedups for nanotubes with 660-3180 basis functions, and 9- to 16-fold speedups for organic molecules with 540-1340 basis functions compared to fully analytic calculations without sacrificing chemical accuracy. The calculations on a set of larger molecules, including the antibiotic drug Ramoplanin, the 46-residue crambin protein, fullerenes up to C540 and nanotubes up to 14×(6,6), using the B3LYP functional and 6-31G

"Evidence" Under a Magnifying Glass: Thoughts on Safety Argument Epistemology

NASA Technical Reports Server (NTRS)

Graydon, P. J.; Holloway, C. M.

2015-01-01

Common definitions of "safety case" emphasize that evidence is the basis of a safety argument, yet few widely referenced works explicitly define "evidence". Their examples suggest that similar things can be regarded as evidence. But the category evidence seems to contain (1) processes for finding things out, (2) information resulting from such processes, and (3) relevant documents. Moreover, any item of evidence could be replaced by further argument. Normative models of informal argumentation do not offer clear guidance on when a safety argument should cite evidence rather than appeal to a more detailed argument. Disciplines such as the law address the problem with a practical, domain-specific epistemology. In this paper, we explore these problems associated with evidence citations in safety arguments, identify goals for a theory of safety argument evidence and a practical safety argument epistemology, propose a model of safety evidence citation that advances the identified goals, and present a related extension to the Goal Structuring Notation (GSN).

Development and initial validation of an Aviation Safety Climate Scale.

PubMed

Evans, Bronwyn; Glendon, A Ian; Creed, Peter A

2007-01-01

A need was identified for a consistent set of safety climate factors to provide a basis for aviation industry benchmarking. Six broad safety climate themes were identified from the literature and consultations with industry safety experts. Items representing each of the themes were prepared and administered to 940 Australian commercial pilots. Data from half of the sample (N=468) were used in an exploratory factor analysis that produced a 3-factor model of Management commitment and communication, Safety training and equipment, and Maintenance. A confirmatory factor analysis on the remaining half of the sample showed the 3-factor model to be an adequate fit to the data. The results of this study have produced a scale of safety climate for aviation that is both reliable and valid. This study developed a tool to assess the level of perceived safety climate, specifically of pilots, but may also, with minor modifications, be used to assess other groups' perceptions of safety climate.

Reactivity Coefficient Calculation for AP1000 Reactor Using the NODAL3 Code

NASA Astrophysics Data System (ADS)

Pinem, Surian; Malem Sembiring, Tagor; Tukiran; Deswandri; Sunaryo, Geni Rina

2018-02-01

The reactivity coefficient is a very important parameter for inherent safety and stability of nuclear reactors operation. To provide the safety analysis of the reactor, the calculation of changes in reactivity caused by temperature is necessary because it is related to the reactor operation. In this paper, the temperature reactivity coefficients of fuel and moderator of the AP1000 core are calculated, as well as the moderator density and boron concentration. All of these coefficients are calculated at the hot full power condition (HFP). All neutron diffusion constant as a function of temperature, water density and boron concentration were generated by the SRAC2006 code. The core calculations for determination of the reactivity coefficient parameter are done by using NODAL3 code. The calculation results show that the fuel temperature, moderator temperature and boron reactivity coefficients are in the range between -2.613 pcm/°C to -4.657pcm/°C, -1.00518 pcm/°C to 1.00649 pcm/°C and -9.11361 pcm/ppm to -8.0751 pcm/ppm, respectively. For the water density reactivity coefficients, the positive reactivity occurs at the water temperature less than 190 °C. The calculation results show that the reactivity coefficients are accurate because the results have a very good agreement with the design value.

A prioritization of generic safety issues. Supplement 19, Revision insertion instructions

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

None

1995-11-01

The report presents the safety priority ranking for generic safety issues related to nuclear power plants. The purpose of these rankings is to assist in the timely and efficient allocation of NRC resources for the resolution of those safety issues that have a significant potential for reducing risk. The safety priority rankings are HIGH, MEDIUM, LOW, and DROP, and have been assigned on the basis of risk significance estimates, the ratio of risk to costs and other impacts estimated to result if resolution of the safety issues were implemented, and the consideration of uncertainties and other quantitative or qualitative factors.more » To the extent practical, estimates are quantitative. This document provides revisions and amendments to the report.« less

Electrostatic potential calculation for biomolecules--creating a database of pre-calculated values reported on a per residue basis for all PDB protein structures.

PubMed

Rocchia, W; Neshich, G

2007-10-05

STING and Java Protein Dossier provide a collection of physical-chemical parameters, describing protein structure, stability, function, and interaction, considered one of the most comprehensive among the available protein databases of similar type. Particular attention in STING is paid to the electrostatic potential. It makes use of DelPhi, a well-known tool that calculates this physical-chemical quantity for biomolecules by solving the Poisson Boltzmann equation. In this paper, we describe a modification to the DelPhi program aimed at integrating it within the STING environment. We also outline how the "amino acid electrostatic potential" and the "surface amino acid electrostatic potential" are calculated (over all Protein Data Bank (PDB) content) and how the corresponding values are made searchable in STING_DB. In addition, we show that the STING and Java Protein Dossier are also capable of providing these particular parameter values for the analysis of protein structures modeled in computers or being experimentally solved, but not yet deposited in the PDB. Furthermore, we compare the calculated electrostatic potential values obtained by using the earlier version of DelPhi and those by STING, for the biologically relevant case of lysozyme-antibody interaction. Finally, we describe the STING capacity to make queries (at both residue and atomic levels) across the whole PDB, by looking at a specific case where the electrostatic potential parameter plays a crucial role in terms of a particular protein function, such as ligand binding. BlueStar STING is available at http://www.cbi.cnptia.embrapa.br.

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

NASA Technical Reports Server (NTRS)

Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.

1991-01-01

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

The effect of terrain slope on firefighter safety zone effectiveness

Treesearch

Bret Butler; J. Forthofer; K. Shannon; D. Jimenez; D. Frankman

2010-01-01

The current safety zone guidelines used in the US were developed based on the assumption that the fire and safety zone were located on flat terrain. The minimum safe distance for a firefighter to be from a flame was calculated as that corresponding to a radiant incident energy flux level of 7.0kW-m-2. Current firefighter safety guidelines are based on the assumption...

47 CFR 90.528 - Public safety broadband license.

Code of Federal Regulations, 2010 CFR

2010-10-01

... financial and operational information. The Public Safety Broadband Licensee shall submit, on a quarterly basis, a full financial accounting to the Commission, in a format to be set forth in the Network Sharing Agreement, and as approved by the Commission. Such quarterly financial reports shall be filed with the...

77 FR 35850 - Safety Zone; F/V Deep Sea, Penn Cove, WA

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-15

... 1625-AA00 Safety Zone; F/V Deep Sea, Penn Cove, WA AGENCY: Coast Guard, DHS. ACTION: Temporary final rule. SUMMARY: The Coast Guard is establishing a safety zone around the Fishing Vessel (F/V) Deep Sea... with the sunken F/V Deep Sea. B. Basis and Purpose On the evening of May 13, 2012, the F/V Deep Sea...

76 FR 23708 - Safety Zone; Pierce County Department of Emergency Management Regional Water Exercise, East...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-28

...-AA00 Safety Zone; Pierce County Department of Emergency Management Regional Water Exercise, East... the Regional Water Rescue Exercise. Basis and Purpose The Pierce County, Washington, Department of... to read as follows: Sec. 165.T13-0251 Safety Zone; Pierce County Department of Emergency Management...

Chemistry of the 5g Elements: Relativistic Calculations on Hexafluorides.

PubMed

Dognon, Jean-Pierre; Pyykkö, Pekka

2017-08-14

A Periodic System was proposed for the elements 1-172 by Pyykkö on the basis of atomic and ionic calculations. In it, the elements 121-138 were nominally assigned to a 5g row. We now perform molecular, relativistic four-component DFT calculations and find that the hexafluorides of the elements 125-129 indeed enjoy occupied 5g states. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Laser safety programs in general surgery.

PubMed

Lanzafame, R J

1994-06-01

General surgery represents a speciality where, while any procedure can be performed with lasers, there are no procedures for which the laser is the sine quo non. The general surgeon may perform a variety of procedures with a multitude of laser wavelengths and technologies. Laser safety in general surgery requires a multidisciplinary approach. Effective laser safety requires the oversight of the hospital's "laser usage committee" and "laser safety officer" while providing a workable framework for daily laser use in a variety of clinical scenarios simultaneously. This framework must be user-friendly rather than oppressive. This presentation will describe laser safety at the Rochester General Hospital, a tertiary care, community-based teaching hospital. The safety program incorporates the following components: input to physician credentialing and training, education and in-servicing of nursing and technical personnel, equipment purchase and maintenance, quality assurance, and safety monitoring. The University of Rochester general surgery residency training program mandates laser training during the PGY-2 year. This program stresses the safe use of lasers and provides the basis for graded hands-on experience during the surgical residency. The greatest challenge for laser safety in general surgery centers on the burgeoning field of minimally invasive surgery. Safety assurance must be balanced so as to maintain a safe operating-room environment while ensuring patient safety and the ability to permit the surgery to proceed efficiently. Safety measures for laparoscopic procedures must be sensitive to the needs of the surgical team while not providing confusing signals for the "gallery" observers. This task is critical for the safe operation of lasers in general surgery. Effective laser safety in general surgery requires constant vigilance tempered with sensitivity to the needs of the surgeon and the patient as laser technology and its applications continue to evolve.

DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine.

PubMed

Premkumar, S; Jawahar, A; Mathavan, T; Kumara Dhas, M; Sathe, V G; Milton Franklin Benial, A

2014-08-14

The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis. Copyright © 2014 Elsevier B.V. All rights reserved.

Technical basis for nuclear accident dosimetry at the Oak Ridge National Laboratory

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

Kerr, G.D.; Mei, G.T.

The Oak Ridge National Laboratory (ORNL) Environmental, Safety, and Health Emergency Response Organization has the responsibility of providing analyses of personnel exposures to neutrons and gamma rays from a nuclear accident. This report presents the technical and philosophical basis for the dose assessment aspects of the nuclear accident dosimetry (NAD) system at ORNL. The issues addressed are regulatory guidelines, ORNL NAD system components and performance, and the interpretation of dosimetric information that would be gathered following a nuclear accident.

Form factors and generalized parton distributions in basis light-front quantization

NASA Astrophysics Data System (ADS)

Adhikari, Lekha; Li, Yang; Zhao, Xingbo; Maris, Pieter; Vary, James P.; El-Hady, Alaa Abd

2016-05-01

We calculate the elastic form factors and the generalized parton distributions (GPDs) for four low-lying bound states of a demonstration fermion-antifermion system, strong-coupling positronium (e e ¯ ), using basis light-front quantization (BLFQ). By using this approach, we also calculate the impact-parameter-dependent GPDs q (x ,b⃗⊥) to visualize the fermion density in the transverse plane (b⃗⊥). We compare selected results with corresponding quantities in the nonrelativistic limit to reveal relativistic effects. Our results establish the foundation within BLFQ for investigating the form factors and the GPDs for hadronic systems.

77 FR 64411 - Safety Zone; Cooper T. Smith Fireworks Event; Mobile River; Mobile, AL

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-22

... 1625-AA00 Safety Zone; Cooper T. Smith Fireworks Event; Mobile River; Mobile, AL AGENCY: Coast Guard.... Smith Fireworks Event. Entry into, transiting or anchoring in this zone is prohibited to all vessels... safety hazards associated with a fireworks display. B. Basis and Purpose Cooper T. Smith Corp. has hired...

Safety climate in Swiss hospital units: Swiss version of the Safety Climate Survey

PubMed Central

Gehring, Katrin; Mascherek, Anna C.; Bezzola, Paula

2015-01-01

Abstract Rationale, aims and objectives Safety climate measurements are a broadly used element of improvement initiatives. In order to provide a sound and easy‐to‐administer instrument for the use in Swiss hospitals, we translated the Safety Climate Survey into German and French. Methods After translating the Safety Climate Survey into French and German, a cross‐sectional survey study was conducted with health care professionals (HCPs) in operating room (OR) teams and on OR‐related wards in 10 Swiss hospitals. Validity of the instrument was examined by means of Cronbach's alpha and missing rates of the single items. Item‐descriptive statistics group differences and percentage of ‘problematic responses’ (PPR) were calculated. Results 3153 HCPs completed the survey (response rate: 63.4%). 1308 individuals were excluded from the analyses because of a profession other than doctor or nurse or invalid answers (n = 1845; nurses = 1321, doctors = 523). Internal consistency of the translated Safety Climate Survey was good (Cronbach's alpha G erman = 0.86; Cronbach's alpha F rench = 0.84). Missing rates at item level were rather low (0.23–4.3%). We found significant group differences in safety climate values regarding profession, managerial function, work area and time spent in direct patient care. At item level, 14 out of 21 items showed a PPR higher than 10%. Conclusions Results indicate that the French and German translations of the Safety Climate Survey might be a useful measurement instrument for safety climate in Swiss hospital units. Analyses at item level allow for differentiating facets of safety climate into more positive and critical safety climate aspects. PMID:25656302

The role of PRA in the safety assessment of VVER Nuclear Power Plants in Ukraine.

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

Kot, C.

1999-05-10

Ukraine operates thirteen (13) Soviet-designed pressurized water reactors, VVERS. All Ukrainian plants are currently operating with annually renewable permits until they update their safety analysis reports (SARs), in accordance with new SAR content requirements issued in September 1995, by the Nuclear Regulatory Authority and the Government Nuclear Power Coordinating Committee of Ukraine. The requirements are in three major areas: design basis accident (DBA) analysis, probabilistic risk assessment (PRA), and beyond design-basis accident (BDBA) analysis. The last two requirements, on PRA and BDBA, are new, and the DBA requirements are an expanded version of the older SAR requirements. The US Departmentmore » of Energy (USDOE), as part of its Soviet-Designed Reactor Safety activities, is providing assistance and technology transfer to Ukraine to support their nuclear power plants (NPPs) in developing a Western-type technical basis for the new SARs. USDOE sponsored In-Depth Safety Assessments (ISAs) are in progress at three pilot nuclear reactor units in Ukraine, South Ukraine Unit 1, Zaporizhzhya Unit 5, and Rivne Unit 1, and a follow-on study has been initiated at Khmenytskyy Unit 1. The ISA projects encompass most areas of plant safety evaluation, but the initial emphasis is on performing a detailed, plant-specific Level 1 Internal Events PRA. This allows the early definition of the plant risk profile, the identification of risk significant accident sequences and plant vulnerabilities and provides guidance for the remainder of the safety assessments.« less

Ab initio calculations of the photoionization of diatomic molecules

NASA Astrophysics Data System (ADS)

Lefebvre-Brion, Helene; Raşeev, Georges

2003-01-01

A review is presented of the calculation of photoionization spectra, particularly in the spectral range where electron autoionization of diatomic molecules takes place. In addition to some interesting results obtained over years that compare favourably with experiment, the emphasis here is put on the relation between the methods developed for the calculation of observables associated with the continuum energy spectrum of the electrons and the Alchemy system of programs. This system of programs serves as a basis for initial and intermediate calculations. The examples presented show that diatomic molecules not only in gas phase but also oriented in space or physisorbed at surfaces may be studied readily.

Perturbation corrections to Koopmans' theorem. V - A study with large basis sets

NASA Technical Reports Server (NTRS)

Chong, D. P.; Langhoff, S. R.

1982-01-01

The vertical ionization potentials of N2, F2 and H2O were calculated by perturbation corrections to Koopmans' theorem using six different basis sets. The largest set used includes several sets of polarization functions. Comparison is made with measured values and with results of computations using Green's functions.

The Department of Energy Nuclear Criticality Safety Program

NASA Astrophysics Data System (ADS)

Felty, James R.

2005-05-01

This paper broadly covers key events and activities from which the Department of Energy Nuclear Criticality Safety Program (NCSP) evolved. The NCSP maintains fundamental infrastructure that supports operational criticality safety programs. This infrastructure includes continued development and maintenance of key calculational tools, differential and integral data measurements, benchmark compilation, development of training resources, hands-on training, and web-based systems to enhance information preservation and dissemination. The NCSP was initiated in response to Defense Nuclear Facilities Safety Board Recommendation 97-2, Criticality Safety, and evolved from a predecessor program, the Nuclear Criticality Predictability Program, that was initiated in response to Defense Nuclear Facilities Safety Board Recommendation 93-2, The Need for Critical Experiment Capability. This paper also discusses the role Dr. Sol Pearlstein played in helping the Department of Energy lay the foundation for a robust and enduring criticality safety infrastructure.

Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: The atoms Ga-Kr and In-Xe

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Sundermann, Andreas

2001-02-01

We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn (SDB) relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden basis set-relativistic effective core potential combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper.

Evaluation of steam sterilization processes: comparing calculations using temperature data and biointegrator reduction data and calculation of theoretical temperature difference.

PubMed

Lundahl, Gunnel

2007-01-01

When calculating of the physical F121.1 degrees c-value by the equation F121.1 degrees C = t x 10(T-121.1/z the temperature (T), in combination with the z-value, influences the F121.1 degrees c-value exponentially. Because the z-value for spores of Geobacillus stearothermophilus often varies between 6 and 9, the biological F-value (F(Bio) will not always correspond to the F0-value based on temperature records from the sterilization process calculated with a z-value of 10, even if the calibration of both of them are correct. Consequently an error in calibration of thermocouples and difference in z-values influences the F121.1 degrees c-values logarithmically. The paper describes how results from measurements with different z-values can be compared. The first part describes the mathematics of a calculation program, which makes it easily possible to compare F0-values based on temperature records with the F(BIO)-value based on analysis of bioindicators such as glycerin-water-suspension sensors. For biological measurements, a suitable bioindicator with a high D121-value can be used (such a bioindicator can be manufactured as described in the article "A Method of Increasing Test Range and Accuracy of Bioindicators-Geobacillus stearothermophilus Spores"). By the mathematics and calculations described in this macro program it is possible to calculate for every position the theoretical temperature difference (deltaT(th)) needed to explain the difference in results between the thermocouple and the biointegrator. Since the temperature difference is a linear function and constant all over the process this value is an indication of the magnitude of an error. A graph and table from these calculations gives a picture of the run. The second part deals with product characteristics, the sterilization processes, loading patterns. Appropriate safety margins have to be chosen in the development phase of a sterilization process to achieve acceptable safety limits. Case studies are

Sounding rocket and balloon flight safety philosophy and methodologies

NASA Technical Reports Server (NTRS)

Beyma, R. J.

1986-01-01

NASA's sounding rocket and balloon goal is to successfully and safely perform scientific research. This is reflected in the design, planning, and conduct of sounding rocket and balloon operations. The purpose of this paper is to acquaint the sounding rocket and balloon scientific community with flight safety philosophy and methodologies, and how range safety affects their programs. This paper presents the flight safety philosophy for protecting the public against the risk created by the conduct of sounding rocket and balloon operations. The flight safety criteria used to implement this philosophy are defined and the methodologies used to calculate mission risk are described.

Safety in numbers 7: Veni, vidi, duci: a grounded theory evaluation of nursing students' medication dosage calculation problem-solving schemata construction.

PubMed

Weeks, Keith W; Higginson, Ray; Clochesy, John M; Coben, Diana

2013-03-01

This paper evaluates nursing students' transition through schemata construction and competence development in medication dosage calculation problem-solving (MDC-PS). We advance a grounded theory from interview data that reflects the experiences and perceptions of two groups of undergraduate pre-registration nursing students: eight students exposed to a prototype authentic MDC-PS environment and didactic transmission methods of education and 15 final year students exposed to the safeMedicate authentic MDC-PS environment. We advance a theory of how classroom-based 'chalk and talk' didactic transmission environments offered multiple barriers to accurate MDC-PS schemata construction among novice students. While conversely it was universally perceived by all students that authentic learning and assessment environments enabled MDC-PS schemata construction through facilitating: 'seeing' the authentic features of medication dosage problems; context-based and situational learning; learning within a scaffolded environment that supported construction of cognitive links between the concrete world of clinical MDC-PS and the abstract world of mathematics; and confidence-building in their cognitive and functional competence ability. Drawing on the principle of veni, vidi, duci (I came, I saw, I calculated), we combined the two sets of evaluations to offer a grounded theoretical basis for schemata construction and competence development within this critical domain of professional practice. Copyright © 2012 Elsevier Ltd. All rights reserved.

First principles calculations for interaction of tyrosine with (ZnO)3 cluster

NASA Astrophysics Data System (ADS)

Singh, Satvinder; Singh, Gurinder; Kaura, Aman; Tripathi, S. K.

2018-04-01

First Principles Calculations have been performed to study interactions of Phenol ring of Tyrosine (C6H5OH) with (ZnO)3 atomic cluster. All the calculations have been performed under the Density Functional Theory (DFT) framework. Structural and electronic properties of (ZnO)3/C6H5OH have been studied. Gaussian basis set approach has been adopted for the calculations. A ring type most stable (ZnO)3 atomic cluster has been modeled, analyzed and used for the calculations. The compatibility of the results with previous studies has been presented here.

Evidence-based safety (EBS) management: A new approach to teaching the practice of safety management (SM).

PubMed

Wang, Bing; Wu, Chao; Shi, Bo; Huang, Lang

2017-12-01

In safety management (SM), it is important to make an effective safety decision based on the reliable and sufficient safety-related information. However, many SM failures in organizations occur for a lack of the necessary safety-related information for safety decision-making. Since facts are the important basis and foundation for decision-making, more efforts to seek the best evidence relevant to a particular SM problem would lead to a more effective SM solution. Therefore, the new paradigm for decision-making named "evidence-based practice (EBP)" can hold important implications for SM, because it uses the current best evidence for effective decision-making. Based on a systematic review of existing SM approaches and an analysis of reasons why we need new SM approaches, we created a new SM approach called evidence-based safety (EBS) management by introducing evidence-based practice into SM. It was necessary to create new SM approaches. A new SM approach called EBS was put forward, and the basic questions of EBS such as its definition and core were analyzed in detail. Moreover, the determinants of EBS included manager's attitudes towards EBS; evidence-based consciousness in SM; evidence sources; technical support; EBS human resources; organizational culture; and individual attributes. EBS is a new and effective approach to teaching the practice of SM. Of course, further research on EBS should be carried out to make EBS a reality. Practical applications: Our work can provide a new and effective idea and method to teach the practice of SM. Specifically, EBS proposed in our study can help safety professionals make an effective safety decision based on a firm foundation of high-grade evidence. Copyright © 2017 National Safety Council and Elsevier Ltd. All rights reserved.

Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements.

PubMed

Teodoro, Tiago Quevedo; Visscher, Lucas; da Silva, Albérico Borges Ferreira; Haiduke, Roberto Luiz Andrade

2017-03-14

The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-ζ quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac-Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z ≤ 118). The sets are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br .

1998 motor vehicle occupant safety survey. Volume 1, methodology report

DOT National Transportation Integrated Search

2000-03-01

This is the Methodology Report for the 1998 Motor Vehicle Occupant Safety Survey. The survey is conducted on a biennial basis (initiated in 1994), and is administered by telephone to a randomly selected national sample. Two questionnaires are used, e...

Determining the Basis of Homodesmotic Reactions of Cyclic Organic Compounds by Means of Graph Theory

NASA Astrophysics Data System (ADS)

Khursan, S. L.; Ismagilova, A. S.; Akhmetyanova, A. I.

2018-07-01

Comparative calculations based on the use of a homodesmotic reaction (HDR)—an isodesmic process with the additional requirement for group balance—is used to analyze the thermochemical characteristics of cyclic organic compounds exemplified by bicyclo[2.1.0]pentene-2. To avoid confusion in selecting HDRs, an algorithm is developed for determining the HDR basis, i.e., the set of all possible independent homodesmotic reactions. The algorithm for constructing the set of HDRs is based on an analysis and transformations of the bond graph of groups for the investigated chemical compound. The use of graph theory allows us to automate the procedure for deriving the basis of homodesmotic reactions, and to obtain a visual geometric interpretation of the basis, which is important for subsequent physicochemical analysis. The energetics of bicyclo[2.1.0]pentene-2 is investigated using the proposed approach, and the independent basis of HDRs is found to include 19 formal transformations. Standard enthalpies for the test compound and the participants of homodesmotic reactions are calculated using the G3 composite approach. Thermochemical analysis of the obtained data allows us to determine the standard enthalpy of formation of the bicycle (Δf H° = 336.4 kJ/mol) and value Δf H° of a number of cyclic and acyclic alkenes and alkadienes that are products of theoretical decomposition of the test compound. The proposed method is shown to be extremely effective in analyzing the effects of nonbonded interactions in the structure of organic molecules. The ring strain energy of the bicycle is calculated or the test compound: E S = 295.2± 2.2 kJ/mol.

47 CFR 90.528 - Public safety broadband license.

Code of Federal Regulations, 2012 CFR

2012-10-01

... basis, a full financial accounting to the Commission, in a format to be set forth in the Network Sharing... Commission, with a copy to the Chiefs of the Wireless Telecommunications and the Public Safety and Homeland Security Bureaus. [72 FR 48860, Aug. 24, 2007, as amended at 74 FR 8879, Feb. 27, 2009] ...

77 FR 48856 - Safety Zone; Superior Bay, Duluth, MN

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-15

... participants, event safety personnel, boaters and spectators during the Superior Man Triathlon. DATES: This..., spectators, and vessels from the hazards associated with the Superior Man Triathlon, which are discussed... interest. B. Basis and Purpose On August 26, 2012, the inaugural Superior Man Triathlon will occur along...

76 FR 55796 - Safety Zone; TriRock Triathlon, San Diego Bay, San Diego, CA

Federal Register 2010, 2011, 2012, 2013, 2014

2011-09-09

...-AA00 Safety Zone; TriRock Triathlon, San Diego Bay, San Diego, CA AGENCY: Coast Guard, DHS. ACTION.... Basis and Purpose Competitor Group is sponsoring the TriRock Triathlon, consisting of 2000 swimmers.... 165.T11-431 to read as follows: Sec. 165.T11-431 Safety Zone; TriRock Triathlon, San Diego Bay, San...

26 CFR 1.1014-4 - Uniformity of basis; adjustment to basis.

Code of Federal Regulations, 2010 CFR

2010-04-01

...) INCOME TAX (CONTINUED) INCOME TAXES Basis Rules of General Application § 1.1014-4 Uniformity of basis... to property acquired by bequest, devise, or inheritance relate back to the death of the decedent... prescribing a general uniform basis rule for property acquired from a decedent is, on the one hand, to tax the...

Hadron Spectra, Decays and Scattering Properties Within Basis Light Front Quantization

NASA Astrophysics Data System (ADS)

Vary, James P.; Adhikari, Lekha; Chen, Guangyao; Jia, Shaoyang; Li, Meijian; Li, Yang; Maris, Pieter; Qian, Wenyang; Spence, John R.; Tang, Shuo; Tuchin, Kirill; Yu, Anji; Zhao, Xingbo

2018-07-01

We survey recent progress in calculating properties of the electron and hadrons within the basis light front quantization (BLFQ) approach. We include applications to electromagnetic and strong scattering processes in relativistic heavy ion collisions. We present an initial investigation into the glueball states by applying BLFQ with multigluon sectors, introducing future research possibilities on multi-quark and multi-gluon systems.

Strength Calculation of Inclined Sections of Reinforced Concrete Elements under Transverse Bending

NASA Astrophysics Data System (ADS)

Filatov, V. B.

2017-11-01

The authors propose a design model to determine the strength of inclined sections of bent reinforced concrete elements without shear reinforcement for the action of transverse force taking into account the aggregate interlock forces in the inclined crack. The calculated dependences to find out the components of forces acting in an inclined section are presented. The calculated dependences are obtained from the consideration of equilibrium conditions of the block over the inclined crack. A comparative analysis of the experimental values of the failure loads of the inclined section and the theoretical values obtained for the proposed dependencies and normative calculation methods is performed. It is shown that the proposed design model makes it possible to take into account the effect the longitudinal reinforcement percentage has on the inclined section strength, the element cross section height without the introduction of empirical coefficients which contributes to an increase in the structural safety of design solutions including the safety of high-strength concrete elements.

The Basis System

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

Dubois, P.F.

1989-05-16

This paper discusses the basis system. Basis is a program development system for scientific programs. It has been developed over the last five years at Lawrence Livermore National Laboratory (LLNL), where it is now used in about twenty major programming efforts. The Basis System includes two major components, a program development system and a run-time package. The run-time package provides the Basis Language interpreter, through which the user does input, output, plotting, and control of the program's subroutines and functions. Variables in the scientific packages are known to this interpreter, so that the user may arbitrarily print, plot, and calculatemore » with, any major program variables. Also provided are facilities for dynamic memory management, terminal logs, error recovery, text-file i/o, and the attachment of non-Basis-developed packages.« less

Scalability improvements to NRLMOL for DFT calculations of large molecules

NASA Astrophysics Data System (ADS)

Diaz, Carlos Manuel

Advances in high performance computing (HPC) have provided a way to treat large, computationally demanding tasks using thousands of processors. With the development of more powerful HPC architectures, the need to create efficient and scalable code has grown more important. Electronic structure calculations are valuable in understanding experimental observations and are routinely used for new materials predictions. For the electronic structure calculations, the memory and computation time are proportional to the number of atoms. Memory requirements for these calculations scale as N2, where N is the number of atoms. While the recent advances in HPC offer platforms with large numbers of cores, the limited amount of memory available on a given node and poor scalability of the electronic structure code hinder their efficient usage of these platforms. This thesis will present some developments to overcome these bottlenecks in order to study large systems. These developments, which are implemented in the NRLMOL electronic structure code, involve the use of sparse matrix storage formats and the use of linear algebra using sparse and distributed matrices. These developments along with other related development now allow ground state density functional calculations using up to 25,000 basis functions and the excited state calculations using up to 17,000 basis functions while utilizing all cores on a node. An example on a light-harvesting triad molecule is described. Finally, future plans to further improve the scalability will be presented.

Driver hand-held mobile phone use and safety belt use.

PubMed

Eby, David W; Vivoda, Jonathon M

2003-11-01

The purposes of the study were to identify hand-held mobile phone use trends for Michigan and to compare safety belt use between users and nonusers. Mobile phone and safety belt use was investigated by a direct observation survey of drivers at intersections in Michigan. Data were weighted to calculate mobile phone use and safety belt use rates statewide. The study showed 2.7% of Michigan drivers were using a mobile phone at any given daylight time. Safety belt use of current mobile phone users was significantly lower than those not using mobile phones.

The relationship between patient safety climate and occupational safety climate in healthcare - A multi-level investigation.

PubMed

Pousette, Anders; Larsman, Pernilla; Eklöf, Mats; Törner, Marianne

2017-06-01

Patient safety climate/culture is attracting increasing research interest, but there is little research on its relation with organizational climates regarding other target domains. The aim of this study was to investigate the relationship between patient safety climate and occupational safety climate in healthcare. The climates were assessed using two questionnaires: Hospital Survey on Patient Safety Culture and Nordic Occupational Safety Climate Questionnaire. The final sample consisted of 1154 nurses, 886 assistant nurses, and 324 physicians, organized in 150 work units, within hospitals (117units), primary healthcare (5units) and elderly care (28units) in western Sweden, which represented 56% of the original sample contacted. Within each type of safety climate, two global dimensions were confirmed in a higher order factor analysis; one with an external focus relative the own unit, and one with an internal focus. Two methods were used to estimate the covariation between the global climate dimensions, in order to minimize the influence of bias from common method variance. First multilevel analysis was used for partitioning variances and covariances in a within unit part (individual level) and a between unit part (unit level). Second, a split sample technique was used to calculate unit level correlations based on aggregated observations from different respondents. Both methods showed associations similar in strength between the patient safety climate and the occupational safety climate domains. The results indicated that patient safety climate and occupational safety climate are strongly positively related at the unit level, and that the same organizational processes may be important for the development of both types of organizational climate. Safety improvement interventions should not be separated in different organizational processes, but be planned so that both patient safety and staff safety are considered concomitantly. Copyright © 2017 National Safety

Aerospace Safety Advisory Panel

NASA Technical Reports Server (NTRS)

2002-01-01

This Annual Report of the Aerospace Safety Advisory Panel (ASAP) presents results of activities during calendar year 2001. The year was marked by significant achievements in the Space Shuttle and International Space Station (ISS) programs and encouraging accomplishments by the Aerospace Technology Enterprise. Unfortunately, there were also disquieting mishaps with the X-43, a LearJet, and a wind tunnel. Each mishap was analyzed in an orderly process to ascertain causes and derive lessons learned. Both these accomplishments and the responses to the mishaps led the Panel to conclude that safety and risk management is currently being well served within NASA. NASA's operations evidence high levels of safety consciousness and sincere efforts to place safety foremost. Nevertheless, the Panel's safety concerns have never been greater. This dichotomy has arisen because the focus of most NASA programs has been directed toward program survival rather than effective life cycle planning. Last year's Annual Report focused on the need for NASA to adopt a realistically long planning horizon for the aging Space Shuttle so that safety would not erode. NASA's response to the report concurred with this finding. Nevertheless, there has been a greater emphasis on current operations to the apparent detriment of long-term planning. Budget cutbacks and shifts in priorities have severely limited the resources available to the Space Shuttle and ISS for application to risk-reduction and life-extension efforts. As a result, funds originally intended for long-term safety-related activities have been used for operations. Thus, while safety continues to be well served at present, the basis for future safety has eroded. Section II of this report develops this theme in more detail and presents several important, overarching findings and recommendations that apply to many if not all of NASA's programs. Section III of the report presents other significant findings, recommendations and supporting

[Patient safety in education and training of healthcare professionals in Germany].

PubMed

Hoffmann, Barbara; Siebert, H; Euteneier, A

2015-01-01

In order to improve patient safety, healthcare professionals who care for patients directly or indirectly are required to possess specific knowledge and skills. Patient safety education is not or only poorly represented in education and examination regulations of healthcare professionals in Germany; therefore, it is only practiced rarely and on a voluntary basis. Meanwhile, several training curricula and concepts have been developed in the past 10 years internationally and recently in Germany, too. Based on these concepts the German Coalition for Patient Safety developed a catalogue of core competencies required for safety in patient care. This catalogue will serve as an important orientation when patient safety is to be implemented as a subject of professional education in Germany in the future. Moreover, teaching staff has to be trained and educational and training activities have to be evaluated. Patient safety education and training for (undergraduate) healthcare professional will require capital investment.

[Safety monitoring of cell-based medicinal products (CBMPs)].

PubMed

Funk, Markus B; Frech, Marion; Spranger, Robert; Keller-Stanislawski, Brigitte

2015-11-01

Cell-based medicinal products (CBMPs), a category of advanced-therapy medicinal products (ATMPs), are authorised for the European market by the European Commission by means of the centralized marketing authorisation. By conforming to the German Medicinal Products Act (Sec. 4b AMG), national authorisation can be granted by the Paul-Ehrlich-Institut in Germany exclusively for ATMPs not based on a routine manufacturing procedure. In both procedures, quality, efficacy, and safety are evaluated and the risk-benefit balance is assessed. For the centralised procedure, mainly controlled clinical trial data must be submitted, whereas the requirements for national procedures could be modified corresponding to the stage of development of the ATMP. After marketing authorization, the marketing authorization/license holder is obligated to report all serious adverse reactions to the competent authority and to provide periodic safety update reports. If necessary, post-authorization safety studies could be imposed. On the basis of these regulatory measures, the safety of advanced therapies can be monitored and improved.

Transactions of the Twenty-First Water Reactor Safety Information Meeting

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

Monteleone, S.

1993-10-01

This report contains summaries of papers on reactor safety research to be presented at the 21st Water Reactor Safety Information Meeting at the Bethesda Marriott Hotel, Bethesda, Maryland, October 25--27, 1993. The summaries briefly describe the programs and results of nuclear safety research sponsored by the Office of Nuclear Regulatory Research, US NRC. Summaries of invited papers concerning nuclear safety issues from US government laboratories, the electric utilities, the Electric Power Research Institute (EPRI), the nuclear industry, and from foreign governments and industry are also included. The summaries have been compiled in one report to provide a basis for meaningfulmore » discussion and information exchange during the course of the meeting and are given in the order of their presentation in each session.« less

Evaluating the Safety of New Vaccines: Summary of a Workshop

PubMed Central

Ellenberg, Susan S.; Foulkes, Mary A.; Midthun, Karen; Goldenthal, Karen L.

2005-01-01

Public concerns about the safety of vaccines arise on a regular basis. In November 2000, a workshop titled “Evaluation of New Vaccines: How Much Safety Data?” was convened by US Public Health Service agencies, including the Food and Drug Administration, the National Institutes of Health, the Centers for Disease Control and Prevention, and the Health Resources and Services Administration, to discuss appropriate methods for evaluating the safety of new vaccines. Workshop presentations addressed the current standards and approaches for new vaccine evaluation and postlicensure surveillance, as well as public views about vaccine safety and alternative approaches that could be considered. The advantages and disadvantages of conducting large controlled trials before licensure or widespread use of a new vaccine were discussed. We summarize these presentations and discussions. PMID:15855455

Safety envelope for load tolerance of structural element design based on multi-stage testing

DOE PAGES

Park, Chanyoung; Kim, Nam H.

2016-09-06

Structural elements, such as stiffened panels and lap joints, are basic components of aircraft structures. For aircraft structural design, designers select predesigned elements satisfying the design load requirement based on their load-carrying capabilities. Therefore, estimation of safety envelope of structural elements for load tolerances would be a good investment for design purpose. In this article, a method of estimating safety envelope is presented using probabilistic classification, which can estimate a specific level of failure probability under both aleatory and epistemic uncertainties. An important contribution of this article is that the calculation uncertainty is reflected in building a safety envelope usingmore » Gaussian process, and the effect of element test data on reducing the calculation uncertainty is incorporated by updating the Gaussian process model with the element test data. It is shown that even one element test can significantly reduce the calculation uncertainty due to lacking knowledge of actual physics, so that conservativeness in a safety envelope is significantly reduced. The proposed approach was demonstrated with a cantilever beam example, which represents a structural element. The example shows that calculation uncertainty provides about 93% conservativeness against the uncertainty due to a few element tests. As a result, it is shown that even a single element test can increase the load tolerance modeled with the safety envelope by 20%.« less

Development of Technical Basis for Burnup Credit Regulatory Guidance in the United States

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

Parks, Cecil V; Wagner, John C; Mueller, Don

2011-01-01

In the United States (U.S.) there has been and continues to be considerable interest in the increased use of burnup credit as part of the safety basis for SNF systems and this interest has motivated numerous technical studies related to the application of burnup credit for maintaining subcriticality. Responding to industry requests and needs, the U.S. Nuclear Regulatory Commission initiated a burnup credit research program, with support from the Oak Ridge National Laboratory, to develop regulatory guidance and the supporting technical basis for allowing and expanding the use of burnup credit in pressurized-water reactor SNF storage and transport applications. Themore » objective of this paper is to summarize the work and significant accomplishments, with references to the technical reports and publications for complete details.« less

An Approach for Validating Actinide and Fission Product Burnup Credit Criticality Safety Analyses--Criticality (keff) Predictions

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

Scaglione, John M; Mueller, Don; Wagner, John C

2011-01-01

One of the most significant remaining challenges associated with expanded implementation of burnup credit in the United States is the validation of depletion and criticality calculations used in the safety evaluation - in particular, the availability and use of applicable measured data to support validation, especially for fission products. Applicants and regulatory reviewers have been constrained by both a scarcity of data and a lack of clear technical basis or approach for use of the data. U.S. Nuclear Regulatory Commission (NRC) staff have noted that the rationale for restricting their Interim Staff Guidance on burnup credit (ISG-8) to actinide-only ismore » based largely on the lack of clear, definitive experiments that can be used to estimate the bias and uncertainty for computational analyses associated with using burnup credit. To address the issue of validation, the NRC initiated a project with the Oak Ridge National Laboratory to (1) develop and establish a technically sound validation approach (both depletion and criticality) for commercial spent nuclear fuel (SNF) criticality safety evaluations based on best-available data and methods and (2) apply the approach for representative SNF storage and transport configurations/conditions to demonstrate its usage and applicability, as well as to provide reference bias results. The purpose of this paper is to describe the criticality (k{sub eff}) validation approach, and resulting observations and recommendations. Validation of the isotopic composition (depletion) calculations is addressed in a companion paper at this conference. For criticality validation, the approach is to utilize (1) available laboratory critical experiment (LCE) data from the International Handbook of Evaluated Criticality Safety Benchmark Experiments and the French Haut Taux de Combustion (HTC) program to support validation of the principal actinides and (2) calculated sensitivities, nuclear data uncertainties, and the limited available

75 FR 39197 - Safety Zone; Fireworks Display, Portland, OR

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-08

...-AA00 Safety Zone; Fireworks Display, Portland, OR AGENCY: Coast Guard, DHS. ACTION: Notice of proposed..., and the shoreline to the east and west in support of the Oregon Symphony Celebration Fireworks Display... Register. Basis and Purpose The Oregon Symphony Celebration Fireworks display is an annual event. The...

Maximal design basis accident of fusion neutron source DEMO-TIN

NASA Astrophysics Data System (ADS)

Kolbasov, B. N.

2015-12-01

When analyzing the safety of nuclear (including fusion) facilities, the maximal design basis accident at which the largest release of activity is expected must certainly be considered. Such an accident is usually the failure of cooling systems of the most thermally stressed components of a reactor (for a fusion facility, it is the divertor or the first wall). The analysis of safety of the ITER reactor and fusion power facilities (including hybrid fission-fusion facilities) shows that the initial event of such a design basis accident is a large-scale break of a pipe in the cooling system of divertor or the first wall outside the vacuum vessel of the facility. The greatest concern is caused by the possibility of hydrogen formation and the inrush of air into the vacuum chamber (VC) with the formation of a detonating mixture and a subsequent detonation explosion. To prevent such an explosion, the emergency forced termination of the fusion reaction, the mounting of shutoff valves in the cooling systems of the divertor and the first wall or blanket for reducing to a minimum the amount of water and air rushing into the VC, the injection of nitrogen or inert gas into the VC for decreasing the hydrogen and oxygen concentration, and other measures are recommended. Owing to a continuous feed-out of the molten-salt fuel mixture from the DEMO-TIN blanket with the removal period of 10 days, the radioactivity release at the accident will mainly be determined by tritium (up to 360 PBq). The activity of fission products in the facility will be up to 50 PBq.

Maximal design basis accident of fusion neutron source DEMO-TIN

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

Kolbasov, B. N., E-mail: Kolbasov-BN@nrcki.ru

2015-12-15

When analyzing the safety of nuclear (including fusion) facilities, the maximal design basis accident at which the largest release of activity is expected must certainly be considered. Such an accident is usually the failure of cooling systems of the most thermally stressed components of a reactor (for a fusion facility, it is the divertor or the first wall). The analysis of safety of the ITER reactor and fusion power facilities (including hybrid fission–fusion facilities) shows that the initial event of such a design basis accident is a large-scale break of a pipe in the cooling system of divertor or themore » first wall outside the vacuum vessel of the facility. The greatest concern is caused by the possibility of hydrogen formation and the inrush of air into the vacuum chamber (VC) with the formation of a detonating mixture and a subsequent detonation explosion. To prevent such an explosion, the emergency forced termination of the fusion reaction, the mounting of shutoff valves in the cooling systems of the divertor and the first wall or blanket for reducing to a minimum the amount of water and air rushing into the VC, the injection of nitrogen or inert gas into the VC for decreasing the hydrogen and oxygen concentration, and other measures are recommended. Owing to a continuous feed-out of the molten-salt fuel mixture from the DEMO-TIN blanket with the removal period of 10 days, the radioactivity release at the accident will mainly be determined by tritium (up to 360 PBq). The activity of fission products in the facility will be up to 50 PBq.« less

Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model

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

Ozkanlar, Abdullah; Clark, Aurora E.

2012-05-23

The ruthenium “blue dimer” [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structuremore » of “blue dimer” using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.« less

Beyond safety outcomes: An investigation of the impact of safety climate on job satisfaction, employee engagement and turnover using social exchange theory as the theoretical framework.

PubMed

Huang, Yueng-Hsiang; Lee, Jin; McFadden, Anna C; Murphy, Lauren A; Robertson, Michelle M; Cheung, Janelle H; Zohar, Dov

2016-07-01

Safety climate, a measure of the degree to which safety is perceived by employees to be a priority in their company, is often implicated as a key factor in the promotion of injury-reducing behavior and safe work environments. Using social exchange theory as a theoretical basis, this study hypothesized that safety climate would be related to employees' job satisfaction, engagement, and turnover rate, highlighting the beneficial effects of safety climate beyond typical safety outcomes. Survey data were collected from 6207 truck drivers from two U.S. trucking companies. The objective turnover rate was collected one year after the survey data collection. Results showed that employees' safety climate perceptions were linked to employees' level of job satisfaction, engagement, and objective turnover rate, thus supporting the application of social exchange theory. Job satisfaction was also a significant mediator between safety climate and the two human resource outcomes (i.e., employee engagement and turnover rate). This study is among the first to assess the impact of safety climate beyond safety outcomes among lone workers (using truck drivers as an exemplar). Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

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

PubMed

Peterson, Kirk A

2015-02-21

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

Vibrational spectroscopic studies, NLO, HOMO-LUMO and electronic structure calculations of α,α,α-trichlorotoluene using HF and DFT.

PubMed

Govindarajan, M; Karabacak, M; Periandy, S; Xavier, S

2012-08-01

FT-IR and FT-Raman spectra of α,α,α-trichlorotoluene have been recorded and analyzed. The geometry, fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) B3LYP/6-311++G(d,p) method and a comparative study between HF level and various basis sets combination. The fundamental vibrational wavenumbers as well as their intensities were calculated and a good agreement between observed and scaled calculated wavenumbers has been achieved. The complete vibrational assignments of wavenumbers are made on the basis of potential energy distribution (PED). The effects due to the substitutions of methyl group and halogen were investigated. The absorption energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT). The electric dipole moment, polarizability and the first hyperpolarizability values of the α,α,α-trichlorotoluene have been calculated. (1)H NMR chemical shifts were calculated by using the gauge independent atomic orbital (GIAO) method with HF and B3LYP methods with 6-311++G(d,p) basis set. Moreover, molecular electrostatic potential (MEP) and thermodynamic properties were performed. Mulliken and natural charges of the title molecule were also calculated and interpreted. Copyright © 2012 Elsevier B.V. All rights reserved.

FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate.

PubMed

Kanagathara, N; Marchewka, M K; Drozd, M; Renganathan, N G; Gunasekaran, S; Anbalagan, G

2013-08-01

Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by (1)H and (13)C NMR spectra. No detectable signal was observed during powder test for second harmonic generation. Copyright © 2013 Elsevier B.V. All rights reserved.

FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

NASA Astrophysics Data System (ADS)

Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

2013-08-01

Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by 1H and 13C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

Benchmark On Sensitivity Calculation (Phase III)

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

Ivanova, Tatiana; Laville, Cedric; Dyrda, James

2012-01-01

The sensitivities of the keff eigenvalue to neutron cross sections have become commonly used in similarity studies and as part of the validation algorithm for criticality safety assessments. To test calculations of the sensitivity coefficients, a benchmark study (Phase III) has been established by the OECD-NEA/WPNCS/EG UACSA (Expert Group on Uncertainty Analysis for Criticality Safety Assessment). This paper presents some sensitivity results generated by the benchmark participants using various computational tools based upon different computational methods: SCALE/TSUNAMI-3D and -1D, MONK, APOLLO2-MORET 5, DRAGON-SUSD3D and MMKKENO. The study demonstrates the performance of the tools. It also illustrates how model simplifications impactmore » the sensitivity results and demonstrates the importance of 'implicit' (self-shielding) sensitivities. This work has been a useful step towards verification of the existing and developed sensitivity analysis methods.« less

Application of dGNSS in Alpine Ski Racing: Basis for Evaluating Physical Demands and Safety

PubMed Central

Gilgien, Matthias; Kröll, Josef; Spörri, Jörg; Crivelli, Philip; Müller, Erich

2018-01-01

External forces, such as ground reaction force or air drag acting on athletes' bodies in sports, determine the sport-specific demands on athletes' physical fitness. In order to establish appropriate physical conditioning regimes, which adequately prepare athletes for the loads and physical demands occurring in their sports and help reduce the risk of injury, sport-and/or discipline-specific knowledge of the external forces is needed. However, due to methodological shortcomings in biomechanical research, data comprehensively describing the external forces that occur in alpine super-G (SG) and downhill (DH) are so far lacking. Therefore, this study applied new and accurate wearable sensor-based technology to determine the external forces acting on skiers during World Cup (WC) alpine skiing competitions in the disciplines of SG and DH and to compare these with those occurring in giant slalom (GS), for which previous research knowledge exists. External forces were determined using WC forerunners carrying a differential global navigation satellite system (dGNSS). Combining the dGNSS data with a digital terrain model of the snow surface and an air drag model, the magnitudes of ground reaction forces were computed. It was found that the applied methodology may not only be used to track physical demands and loads on athletes, but also to simultaneously investigate safety aspects, such as the effectiveness of speed control through increased air drag and ski–snow friction forces in the respective disciplines. Therefore, the component of the ground reaction force in the direction of travel (ski–snow friction) and air drag force were computed. This study showed that (1) the validity of high-end dGNSS systems allows meaningful investigations such as characterization of physical demands and effectiveness of safety measures in highly dynamic sports; (2) physical demands were substantially different between GS, SG, and DH; and (3) safety-related reduction of skiing speed might

Safety assessment of modified terephthalate polymers as used in cosmetics.

PubMed

Becker, Lillian C; Bergfeld, Wilma F; Belsito, Donald V; Hill, Ronald A; Klaassen, Curtis D; Liebler, Daniel C; Marks, James G; Shank, Ronald C; Slaga, Thomas J; Snyder, Paul W; Andersen, F Alan

2014-01-01

The safety of 6 modified terephthalate polymers as cosmetic ingredients was assessed. These ingredients mostly function as exfoliants, bulking agents, hair fixatives, and viscosity-increasing agents-nonaqueous. Polyethylene terephthalate (PET) is used in leave-on products up to 100% and in rinse-off products up to 2%. The Cosmetic Ingredient Review Expert Panel (Panel) considered that the PET used in cosmetics is chemically equivalent to that used in medical devices. The Panel determined that the Food and Drug Administration's determination of safety of PET in several medical devices, which included human and animal safety data, can be used as the basis for the determination of safety of PET and related polymers used in cosmetics. Use studies of cosmetic eye products that contain PET demonstrated no ocular irritation or dermal sensitization. The Panel concluded that modified terephthalate polymers were safe as cosmetic ingredients in the practices of use and concentration described in this safety assessment. © The Author(s) 2014.

Modeling of HF propagation at high latitudes on the basis of IRI

NASA Astrophysics Data System (ADS)

Blagoveshchensky, D. V.; Maltseva, O. A.; Anishin, M. M.; Rogov, D. D.; Sergeeva, M. A.

2016-02-01

The paper presents the results of comparison between the modeling calculations and ionograms of oblique sounding for high-latitude HF radio paths of Arctic and Antarctic Research Institute (AARI), which was fulfilled for February 13-14, 2014 (quiet conditions). The International Reference Ionosphere 2012 model of the ionosphere (IRI-2012) was used for the study. The comparison results prove that without adaptation to current diagnostics the IRI model does not reflect the real state of high latitude ionosphere even for quiet conditions. It was found that in general the observed maximum usable frequency values (MUF) exceeded the same values obtained from the model. The adaptation of the model to current diagnostics makes the simulated MUF values significantly closer to the observed MUF. The following parameters were used for the study: critical frequencies foF2 measured by ionosondes located near the considered paths, frequencies calculated on the basis of observed TEC values and median values of the equivalent slab thickness of the ionosphere. The relative error of calculation of MUF values averaged for all the cases for one hop was 23.6% by the initial IRI model. This error was decreased by 4% for the calculations on the basis of observed ТЕС and by 6% for the adaptation to foF2. The higher the latitude of the studied radio path, the more the difference between the observed and simulated MUF values. The conclusion was made that a principal cause of this difference was the deviation of calculated maximum ionospheric height values (hmF2) from the observed hmF2. The additional model update using hmF2 values obtained from Tromso station let to better match between the calculated MUF values and the observed MUF values for all radio paths. The analysis of experimental data showed that the non-predicted events (like traveling ionospheric disturbances, M- and N-modes, lateral modes, triplets, unusual scatter effects, etc.) sometimes took place at high latitude paths

[Chemical safety, health, and environment: prospects for governance in the Brazilian context].

PubMed

Freitas, Carlos Machado de; Porto, Marcelo Firpo S; Moreira, Josino Costa; Pivetta, Fatima; Machado, Jorge M Huet; Freitas, Nilton B B de; Arcuri, Arline S

2002-01-01

Chemical safety is acknowledged by Agenda 21 as one of the most serious problems worldwide, involving governance at the national and international levels. In Brazil, chemical safety problems have increased in intensity and extent, far beyond the capacity to deal with them. The problems are all the more serious in Brazil because issues of democracy, security, sustainability, and equity, all fundamental to governance, are still incipient and still far from being solved. New societal arrangements and a new, contextualized and more participatory science form the basis for developing and expanding strategies for governance to deal with the problem of chemical safety.

Assessing medical students' perceptions of patient safety: the medical student safety attitudes and professionalism survey.

PubMed

Liao, Joshua M; Etchegaray, Jason M; Williams, S Tyler; Berger, David H; Bell, Sigall K; Thomas, Eric J

2014-02-01

To develop and test the psychometric properties of a survey to measure students' perceptions about patient safety as observed on clinical rotations. In 2012, the authors surveyed 367 graduating fourth-year medical students at three U.S. MD-granting medical schools. They assessed the survey's reliability and construct and concurrent validity. They examined correlations between students' perceptions of organizational cultural factors, organizational patient safety measures, and students' intended safety behaviors. They also calculated percent positive scores for cultural factors. Two hundred twenty-eight students (62%) responded. Analyses identified five cultural factors (teamwork culture, safety culture, error disclosure culture, experiences with professionalism, and comfort expressing professional concerns) that had construct validity, concurrent validity, and good reliability (Cronbach alphas > 0.70). Across schools, percent positive scores for safety culture ranged from 28% (95% confidence interval [CI], 13%-43%) to 64% (30%-98%), while those for teamwork culture ranged from 47% (32%-62%) to 74% (66%-81%). They were low for error disclosure culture (range: 10% [0%-20%] to 27% [20%-35%]), experiences with professionalism (range: 7% [0%-15%] to 23% [16%-30%]), and comfort expressing professional concerns (range: 17% [5%-29%] to 38% [8%-69%]). Each cultural factor correlated positively with perceptions of overall patient safety as observed in clinical rotations (r = 0.37-0.69, P < .05) and at least one safety behavioral intent item. This study provided initial evidence for the survey's reliability and validity and illustrated its applicability for determining whether students' clinical experiences exemplify positive patient safety environments.

Microhydration of caesium compounds: Cs, CsOH, CsI and Cs₂I₂ complexes with one to three H₂O molecules of nuclear safety interest.

PubMed

Sudolská, Mária; Cantrel, Laurent; Cernušák, Ivan

2014-04-01

Structure and thermodynamic properties (standard enthalpies of formation and Gibbs free energies) of hydrated caesium species of nuclear safety interest, Cs, CsOH, CsI and its dimer Cs₂I₂, with one up to three water molecules, are calculated to assess their possible existence in severe accident occurring to a pressurized water reactor. The calculations were performed using the coupled cluster theory including single, double and non-iterative triple substitutions (CCSD(T)) in conjunction with the basis sets (ANO-RCC) developed for scalar relativistic calculations. The second-order spin-free Douglas-Kroll-Hess Hamiltonian was used to account for the scalar relativistic effects. Thermodynamic properties obtained by these correlated ab initio calculations (entropies and thermal capacities at constant pressure as a function of temperature) are used in nuclear accident simulations using ASTEC/SOPHAEROS software. Interaction energies, standard enthalpies and Gibbs free energies of successive water molecules addition determine the ordering of the complexes. CsOH forms the most hydrated stable complexes followed by CsI, Cs₂I₂, and Cs. CsOH still exists in steam atmosphere even at quite high temperature, up to around 1100 K.

Modeling patient safety incidents knowledge with the Categorial Structure method.

PubMed

Souvignet, Julien; Bousquet, Cédric; Lewalle, Pierre; Trombert-Paviot, Béatrice; Rodrigues, Jean Marie

2011-01-01

Following the WHO initiative named World Alliance for Patient Safety (PS) launched in 2004 a conceptual framework developed by PS national reporting experts has summarized the knowledge available. As a second step, the Department of Public Health of the University of Saint Etienne team elaborated a Categorial Structure (a semi formal structure not related to an upper level ontology) identifying the elements of the semantic structure underpinning the broad concepts contained in the framework for patient safety. This knowledge engineering method has been developed to enable modeling patient safety information as a prerequisite for subsequent full ontology development. The present article describes the semantic dissection of the concepts, the elicitation of the ontology requirements and the domain constraints of the conceptual framework. This ontology includes 134 concepts and 25 distinct relations and will serve as basis for an Information Model for Patient Safety.

Study on safety level of RC beam bridges under earthquake

NASA Astrophysics Data System (ADS)

Zhao, Jun; Lin, Junqi; Liu, Jinlong; Li, Jia

2017-08-01

This study considers uncertainties in material strengths and the modeling which have important effects on structural resistance force based on reliability theory. After analyzing the destruction mechanism of a RC bridge, structural functions and the reliability were given, then the safety level of the piers of a reinforced concrete continuous girder bridge with stochastic structural parameters against earthquake was analyzed. Using response surface method to calculate the failure probabilities of bridge piers under high-level earthquake, their seismic reliability for different damage states within the design reference period were calculated applying two-stage design, which describes seismic safety level of the built bridges to some extent.

The calculations of small molecular conformation energy differences by density functional method

NASA Astrophysics Data System (ADS)

Topol, I. A.; Burt, S. K.

1993-03-01

The differences in the conformational energies for the gauche (G) and trans(T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with geometry optimization using different sets of calculation parameters. It is shown that in the contrast to Hartree—Fock methods, density functional calculations reproduce the correct sign and value of the gauche effect for 1,2-difluoroethane and energy difference for both conformers of inositol. The results of normal vibrational analysis for1,2-difluoroethane showed that harmonic frequencies calculated in LDF approximation agree with experimental data with the accuracy typical for scaled large basis set Hartree—Fock calculations.

Development of a SCALE Tool for Continuous-Energy Eigenvalue Sensitivity Coefficient Calculations

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

Perfetti, Christopher M; Rearden, Bradley T

2013-01-01

Two methods for calculating eigenvalue sensitivity coefficients in continuous-energy Monte Carlo applications were implemented in the KENO code within the SCALE code package. The methods were used to calculate sensitivity coefficients for several criticality safety problems and produced sensitivity coefficients that agreed well with both reference sensitivities and multigroup TSUNAMI-3D sensitivity coefficients. The newly developed CLUTCH method was observed to produce sensitivity coefficients with high figures of merit and low memory requirements, and both continuous-energy sensitivity methods met or exceeded the accuracy of the multigroup TSUNAMI-3D calculations.

WE-F-209-02: Radiation Safety Surveys of Linear Accelerators

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

Martin, M.

2016-06-15

Over the past few years, numerous Accreditation Bodies, Regulatory Agencies, and State Regulations have implemented requirements for Radiation Safety Surveys following installation or modification to x-ray rooms. The objective of this session is to review best practices in performing radiation safety surveys for both Therapy and Diagnostic installations, as well as a review of appropriate survey instruments. This session will be appropriate for both therapy and imaging physicists who are looking to increase their working knowledge of radiation safety surveys. Learning Objectives: Identify Appropriate Survey Meters for Radiation Safety Surveys Develop best practices for Radiation Safety Surveys for Therapy unitsmore » that include common areas of concern. Develop best practices for Radiation Safety Surveys of Diagnostic and Nuclear Medicine rooms. Identify acceptable dose levels and the factors that affect the calculations associated with performing Radiation Safety Surveys.« less

Functional safety for the Advanced Technology Solar Telescope

NASA Astrophysics Data System (ADS)

Bulau, Scott; Williams, Timothy R.

2012-09-01

Since inception, the Advanced Technology Solar Telescope (ATST) has planned to implement a facility-wide functional safety system to protect personnel from harm and prevent damage to the facility or environment. The ATST will deploy an integrated safety-related control system (SRCS) to achieve functional safety throughout the facility rather than relying on individual facility subsystems to provide safety functions on an ad hoc basis. The Global Interlock System (GIS) is an independent, distributed, facility-wide, safety-related control system, comprised of commercial off-the-shelf (COTS) programmable controllers that monitor, evaluate, and control hazardous energy and conditions throughout the facility that arise during operation and maintenance. The GIS has been designed to utilize recent advances in technology for functional safety plus revised national and international standards that allow for a distributed architecture using programmable controllers over a local area network instead of traditional hard-wired safety functions, while providing an equivalent or even greater level of safety. Programmable controllers provide an ideal platform for controlling the often complex interrelationships between subsystems in a modern astronomical facility, such as the ATST. A large, complex hard-wired relay control system is no longer needed. This type of system also offers greater flexibility during development and integration in addition to providing for expanded capability into the future. The GIS features fault detection, self-diagnostics, and redundant communications that will lead to decreased maintenance time and increased availability of the facility.

Major safety provisions in nuclear-powered ships

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

Khlopkin, N.S.; Belyaev, V.M.; Dubrovin, A.M.

1984-12-01

Considerable experience has been accumulated in the Soviet Union on the design, construction and operation of nuclear-powered civilian ships: the icebreakers Lenin, Leonid Brezhnev and Sibir. The nuclear steam plants (NSP) used on these as the main energy source have been found to be highly reliable and safe, and it is desirable to use them in the future not only in icebreakers but also in transport ships for use in ice fields. The Soviet program for building and developing nuclear-powered ships has involved careful attention to safety in ships containing NSP. The experience with the design and operation of nuclearmore » icebreakers in recent years has led to the revision of safety standards for the nuclear ships and correspondingly ship NSP and international guidelines have been developed. If one meets the requirements as set forth in these documents, one has a safe basis for future Soviet nuclear-powered ships. The primary safety provisions for NSP are presented in this paper.« less

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

PubMed

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.

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

NASA Astrophysics Data System (ADS)

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.

An efficient parallel algorithm for the calculation of canonical MP2 energies.

PubMed

Baker, Jon; Pulay, Peter

2002-09-01

We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies (Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543). It is based on the Saebo-Almlöf direct-integral transformation, coupled with an efficient prescreening of the AO integrals. The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin-sort prior to the second half-transformation. Results are presented for systems with up to 2000 basis functions. MP2 energies for molecules with 400-500 basis functions can be routinely calculated to microhartree accuracy on a small number of processors (6-8) in a matter of minutes with modern PC-based parallel computers. Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1150-1156, 2002

SLUDGE TREATMENT PROJECT KOP DISPOSITION - THERMAL AND GAS ANALYSIS FOR THE COLD VACUUM DRYING FACILITY

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

SWENSON JA; CROWE RD; APTHORPE R

2010-03-09

The purpose of this document is to present conceptual design phase thermal process calculations that support the process design and process safety basis for the cold vacuum drying of K Basin KOP material. This document is intended to demonstrate that the conceptual approach: (1) Represents a workable process design that is suitable for development in preliminary design; and (2) Will support formal safety documentation to be prepared during the definitive design phase to establish an acceptable safety basis. The Sludge Treatment Project (STP) is responsible for the disposition of Knock Out Pot (KOP) sludge within the 105-K West (KW) Basin.more » KOP sludge consists of size segregated material (primarily canister particulate) from the fuel and scrap cleaning process used in the Spent Nuclear Fuel process at K Basin. The KOP sludge will be pre-treated to remove fines and some of the constituents containing chemically bound water, after which it is referred to as KOP material. The KOP material will then be loaded into a Multi-Canister Overpack (MCO), dried at the Cold Vacuum Drying Facility (CVDF) and stored in the Canister Storage Building (CSB). This process is patterned after the successful drying of 2100 metric tons of spent fuel, and uses the same facilities and much of the same equipment that was used for drying fuel and scrap. Table ES-l present similarities and differences between KOP material and fuel and between MCOs loaded with these materials. The potential content of bound water bearing constituents limits the mass ofKOP material in an MCO load to a fraction of that in an MCO containing fuel and scrap; however, the small particle size of the KOP material causes the surface area to be significantly higher. This relatively large reactive surface area represents an input to the KOP thermal calculations that is significantly different from the calculations for fuel MCOs. The conceptual design provides for a copper insert block that limits the volume

Extended time-to-collision measures for road traffic safety assessment.

PubMed

Minderhoud, M M; Bovy, P H

2001-01-01

This article describes two new safety indicators based on the time-to-collision notion suitable for comparative road traffic safety analyses. Such safety indicators can be applied in the comparison of a do-nothing case with an adapted situation, e.g. the introduction of intelligent driver support systems. In contrast to the classical time-to-collision value, measured at a cross section, the improved safety indicators use vehicle trajectories collected over a specific time horizon for a certain roadway segment to calculate the overall safety indicator value. Vehicle-specific indicator values as well as safety-critical probabilities can easily be determined from the developed safety measures. Application of the derived safety indicators is demonstrated for the assessment of the potential safety impacts of driver support systems from which it appears that some Autonomous Intelligent Cruise Control (AICC) designs are more safety-critical than the reference case without these systems. It is suggested that the indicator threshold value to be applied in the safety assessment has to be adapted when advanced AICC-systems with safe characteristics are introduced.

Efficient implementation of core-excitation Bethe-Salpeter equation calculations

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

Blood transfusion safety: a new philosophy.

PubMed

Franklin, I M

2012-12-01

Blood transfusion safety has had a chequered history, and there are current and future challenges. Internationally, there is no clear consensus for many aspects of the provision of safe blood, although pan-national legislation does provide a baseline framework in the European Union. Costs are rising, and new safety measures can appear expensive, especially when tested against some other medical interventions, such as cancer treatment and vaccination programmes. In this article, it is proposed that a comprehensive approach is taken to the issue of blood transfusion safety that considers all aspects of the process rather than considering only new measures. The need for an agreed level of safety for specified and unknown risks is also suggested. The importance of providing care and support for those inadvertently injured as a result of transfusion problems is also made. Given that the current blood safety decision process often uses a utilitarian principle for decision making--through the calculation of Quality Adjusted Life Years--an alternative philosophy is proposed. A social contract for blood safety, based on the principles of 'justice as fairness' developed by John Rawls, is recommended as a means of providing an agreed level of safety, containing costs and providing support for any adverse outcomes. © 2012 The Author. Transfusion Medicine © 2012 British Blood Transfusion Society.

Subunit influenza vaccines produced from cell culture or in embryonated chicken eggs: comparison of safety, reactogenicity, and immunogenicity.

PubMed

Reisinger, Keith S; Block, Stanley L; Izu, Allen; Groth, Nicola; Holmes, Sandra J

2009-09-15

This study assessed the safety, reactogenicity, and immunogenicity of an injectable cell culture-derived influenza vaccine (CCIV), compared with those of an injectable egg-based trivalent inactivated influenza vaccine (TIV). Adult subjects (n = 613; 18 to <50 years of age) were randomized (1:1) to receive either CCIV or TIV. The safety and reactogenicity of the 2 vaccines were assessed on the basis of solicited indicators and other adverse events (AEs) within 7 days of vaccination. All serious AEs and those AEs resulting in withdrawal were recorded throughout the study. Antibody titers were determined by the hemagglutination inhibition assay, using egg- and cell-derived antigens. Immunogenicity was assessed on the basis of the ratio of postvaccination (day 22) geometric mean titers (GMTs) between the 2 vaccines, seroprotection rates, and seroconversion rates. There was no clinically relevant difference between the safety and reactogenicity profiles of the 2 vaccines. The immunogenicity of CCIV was demonstrated to be noninferior to that of TIV on the basis of the ratio of postvaccination GMTs between the 2 vaccines. GMTs, seroprotection rates, and seroconversion rates were comparable between the 2 vaccines. The safety, reactogenicity, and immunogenicity of the CCIV and the egg-based TIV are comparable.

Safety aspects of nuclear waste disposal in space

NASA Technical Reports Server (NTRS)

Rice, E. E.; Edgecombe, D. S.; Compton, P. R.

1981-01-01

Safety issues involved in the disposal of nuclear wastes in space as a complement to mined geologic repositories are examined as part of an assessment of the feasibility of nuclear waste disposal in space. General safety guidelines for space disposal developed in the areas of radiation exposure and shielding, containment, accident environments, criticality, post-accident recovery, monitoring systems and isolation are presented for a nuclear waste disposal in space mission employing conventional space technology such as the Space Shuttle. The current reference concept under consideration by NASA and DOE is then examined in detail, with attention given to the waste source and mix, the waste form, waste processing and payload fabrication, shipping casks and ground transport vehicles, launch site operations and facilities, Shuttle-derived launch vehicle, orbit transfer vehicle, orbital operations and space destination, and the system safety aspects of the concept are discussed for each component. It is pointed out that future work remains in the development of an improved basis for the safety guidelines and the determination of the possible benefits and costs of the space disposal option for nuclear wastes.

Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L =1

NASA Astrophysics Data System (ADS)

Bubin, Sergiy; Adamowicz, Ludwik

2008-03-01

In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L =1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.

Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1.

PubMed

Bubin, Sergiy; Adamowicz, Ludwik

2008-03-21

In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L=1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy.

Optimised Iteration in Coupled Monte Carlo - Thermal-Hydraulics Calculations

NASA Astrophysics Data System (ADS)

Hoogenboom, J. Eduard; Dufek, Jan

2014-06-01

This paper describes an optimised iteration scheme for the number of neutron histories and the relaxation factor in successive iterations of coupled Monte Carlo and thermal-hydraulic reactor calculations based on the stochastic iteration method. The scheme results in an increasing number of neutron histories for the Monte Carlo calculation in successive iteration steps and a decreasing relaxation factor for the spatial power distribution to be used as input to the thermal-hydraulics calculation. The theoretical basis is discussed in detail and practical consequences of the scheme are shown, among which a nearly linear increase per iteration of the number of cycles in the Monte Carlo calculation. The scheme is demonstrated for a full PWR type fuel assembly. Results are shown for the axial power distribution during several iteration steps. A few alternative iteration method are also tested and it is concluded that the presented iteration method is near optimal.

Effects of an educational patient safety campaign on patients' safety behaviours and adverse events.

PubMed

Schwappach, David L B; Frank, Olga; Buschmann, Ute; Babst, Reto

2013-04-01

Rationale, aims and objectives  The study aims to investigate the effects of a patient safety advisory on patients' risk perceptions, perceived behavioural control, performance of safety behaviours and experience of adverse incidents. Method  Quasi-experimental intervention study with non-equivalent group comparison was used. Patients admitted to the surgical department of a Swiss large non-university hospital were included. Patients in the intervention group received a safety advisory at their first clinical encounter. Outcomes were assessed using a questionnaire at discharge. Odds ratios for control versus intervention group were calculated. Regression analysis was used to model the effects of the intervention and safety behaviours on the experience of safety incidents. Results  Two hundred eighteen patients in the control and 202 in the intervention group completed the survey (75 and 77% response rates, respectively). Patients in the intervention group were less likely to feel poorly informed about medical errors (OR = 0.55, P = 0.043). There were 73.1% in the intervention and 84.3% in the control group who underestimated the risk for infection (OR = 0.51, CI 0.31-0.84, P = 0.009). Perceived behavioural control was lower in the control group (meanCon  = 3.2, meanInt  = 3.5, P = 0.010). Performance of safety-related behaviours was unaffected by the intervention. Patients in the intervention group were less likely to experience any safety-related incident or unsafe situation (OR for intervention group = 0.57, CI 0.38-0.87, P = 0.009). There were no differences in concerns for errors during hospitalization. There were 96% of patients (intervention) who would recommend other patients to read the advisory. Conclusions  The results suggest that the safety advisory decreases experiences of adverse events and unsafe situations. It renders awareness and perceived behavioural control without increasing concerns for safety and

Trends in public information within the Fairfax Alcohol Safety Action Project, 1975.

DOT National Transportation Integrated Search

1976-01-01

To assess current trends in the effectiveness of the public information and education countermeasure of the Fairfax Alcohol Safety Action Project, two pieces of survey type research are conducted on a periodic basis. The roadside survey has been cond...

A computer program for calculating relative-transmissivity input arrays to aid model calibration

USGS Publications Warehouse

Weiss, Emanuel

1982-01-01

A program is documented that calculates a transmissivity distribution for input to a digital ground-water flow model. Factors that are taken into account in the calculation are: aquifer thickness, ground-water viscosity and its dependence on temperature and dissolved solids, and permeability and its dependence on overburden pressure. Other factors affecting ground-water flow are indicated. With small changes in the program code, leakance also could be calculated. The purpose of these calculations is to provide a physical basis for efficient calibration, and to extend rational transmissivity trends into areas where model calibration is insensitive to transmissivity values.

EDITORIAL: Safety aspects of fusion power plants

NASA Astrophysics Data System (ADS)

Kolbasov, B. N.

2007-07-01

This special issue of Nuclear Fusion contains 13 informative papers that were initially presented at the 8th IAEA Technical Meeting on Fusion Power Plant Safety held in Vienna, Austria, 10-13 July 2006. Following recommendation from the International Fusion Research Council, the IAEA organizes Technical Meetings on Fusion Safety with the aim to bring together experts to discuss the ongoing work, share new ideas and outline general guidance and recommendations on different issues related to safety and environmental (S&E) aspects of fusion research and power facilities. Previous meetings in this series were held in Vienna, Austria (1980), Ispra, Italy (1983), Culham, UK (1986), Jackson Hole, USA (1989), Toronto, Canada (1993), Naka, Japan (1996) and Cannes, France (2000). The recognized progress in fusion research and technology over the last quarter of a century has boosted the awareness of the potential of fusion to be a practically inexhaustible and clean source of energy. The decision to construct the International Thermonuclear Experimental Reactor (ITER) represents a landmark in the path to fusion power engineering. Ongoing activities to license ITER in France look for an adequate balance between technological and scientific deliverables and complying with safety requirements. Actually, this is the first instance of licensing a representative fusion machine, and it will very likely shape the way in which a more common basis for establishing safety standards and policies for licensing future fusion power plants will be developed. Now that ITER licensing activities are underway, it is becoming clear that the international fusion community should strengthen its efforts in the area of designing the next generations of fusion power plants—demonstrational and commercial. Therefore, the 8th IAEA Technical Meeting on Fusion Safety focused on the safety aspects of power facilities. Some ITER-related safety issues were reported and discussed owing to their potential