WorldWideScience

Sample records for large basis ab

  1. Ab initio nuclear structure - the large sparse matrix eigenvalue problem

    Energy Technology Data Exchange (ETDEWEB)

    Vary, James P; Maris, Pieter [Department of Physics, Iowa State University, Ames, IA, 50011 (United States); Ng, Esmond; Yang, Chao [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Sosonkina, Masha, E-mail: jvary@iastate.ed [Scalable Computing Laboratory, Ames Laboratory, Iowa State University, Ames, IA, 50011 (United States)

    2009-07-01

    The structure and reactions of light nuclei represent fundamental and formidable challenges for microscopic theory based on realistic strong interaction potentials. Several ab initio methods have now emerged that provide nearly exact solutions for some nuclear properties. The ab initio no core shell model (NCSM) and the no core full configuration (NCFC) method, frame this quantum many-particle problem as a large sparse matrix eigenvalue problem where one evaluates the Hamiltonian matrix in a basis space consisting of many-fermion Slater determinants and then solves for a set of the lowest eigenvalues and their associated eigenvectors. The resulting eigenvectors are employed to evaluate a set of experimental quantities to test the underlying potential. For fundamental problems of interest, the matrix dimension often exceeds 10{sup 10} and the number of nonzero matrix elements may saturate available storage on present-day leadership class facilities. We survey recent results and advances in solving this large sparse matrix eigenvalue problem. We also outline the challenges that lie ahead for achieving further breakthroughs in fundamental nuclear theory using these ab initio approaches.

  2. Ab initio nuclear structure - the large sparse matrix eigenvalue problem

    International Nuclear Information System (INIS)

    Vary, James P; Maris, Pieter; Ng, Esmond; Yang, Chao; Sosonkina, Masha

    2009-01-01

    The structure and reactions of light nuclei represent fundamental and formidable challenges for microscopic theory based on realistic strong interaction potentials. Several ab initio methods have now emerged that provide nearly exact solutions for some nuclear properties. The ab initio no core shell model (NCSM) and the no core full configuration (NCFC) method, frame this quantum many-particle problem as a large sparse matrix eigenvalue problem where one evaluates the Hamiltonian matrix in a basis space consisting of many-fermion Slater determinants and then solves for a set of the lowest eigenvalues and their associated eigenvectors. The resulting eigenvectors are employed to evaluate a set of experimental quantities to test the underlying potential. For fundamental problems of interest, the matrix dimension often exceeds 10 10 and the number of nonzero matrix elements may saturate available storage on present-day leadership class facilities. We survey recent results and advances in solving this large sparse matrix eigenvalue problem. We also outline the challenges that lie ahead for achieving further breakthroughs in fundamental nuclear theory using these ab initio approaches.

  3. Large-scale ab initio configuration interaction calculations for light nuclei

    International Nuclear Information System (INIS)

    Maris, Pieter; Potter, Hugh; Vary, James P; Aktulga, H Metin; Ng, Esmond G; Yang Chao; Caprio, Mark A; Çatalyürek, Ümit V; Saule, Erik; Oryspayev, Dossay; Sosonkina, Masha; Zhou Zheng

    2012-01-01

    In ab-initio Configuration Interaction calculations, the nuclear wavefunction is expanded in Slater determinants of single-nucleon wavefunctions and the many-body Schrodinger equation becomes a large sparse matrix problem. The challenge is to reach numerical convergence to within quantified numerical uncertainties for physical observables using finite truncations of the infinite-dimensional basis space. We discuss strategies for constructing and solving the resulting large sparse matrix eigenvalue problems on current multicore computer architectures. Several of these strategies have been implemented in the code MFDn, a hybrid MPI/OpenMP Fortran code for ab-initio nuclear structure calculations that can scale to 100,000 cores and more. Finally, we will conclude with some recent results for 12 C including emerging collective phenomena such as rotational band structures using SRG evolved chiral N3LO interactions.

  4. Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Dytrych, T. [Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic); Louisiana State Univ., Baton Rouge, LA (United States); Maris, Pieter [Iowa State Univ., Ames, IA (United States); Launey, K. D. [Louisiana State Univ., Baton Rouge, LA (United States); Draayer, J. P. [Louisiana State Univ., Baton Rouge, LA (United States); Vary, James [Iowa State Univ., Ames, IA (United States); Langr, D. [Czech Technical Univ., Prague (Czech Republic); Aerospace Research and Test Establishment, Prague (Czech Republic); Saule, E. [Univ. of North Carolina, Charlotte, NC (United States); Caprio, M. A. [Univ. of Notre Dame, IN (United States); Catalyurek, U. [The Ohio State Univ., Columbus, OH (United States). Dept. of Electrical and Computer Engineering; Sosonkina, M. [Old Dominion Univ., Norfolk, VA (United States)

    2016-06-09

    We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU(3)-selected subspaces. We demonstrate LSU3shell's strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and signi cant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis a ords memory savings in calculations of states with a fixed total angular momentum in large model spaces while exactly preserving translational invariance.

  5. High Yield Chemical Vapor Deposition Growth of High Quality Large-Area AB Stacked Bilayer Graphene

    Science.gov (United States)

    Liu, Lixin; Zhou, Hailong; Cheng, Rui; Yu, Woo Jong; Liu, Yuan; Chen, Yu; Shaw, Jonathan; Zhong, Xing; Huang, Yu; Duan, Xiangfeng

    2012-01-01

    Bernal stacked (AB stacked) bilayer graphene is of significant interest for functional electronic and photonic devices due to the feasibility to continuously tune its band gap with a vertical electrical field. Mechanical exfoliation can be used to produce AB stacked bilayer graphene flakes but typically with the sizes limited to a few micrometers. Chemical vapor deposition (CVD) has been recently explored for the synthesis of bilayer graphene but usually with limited coverage and a mixture of AB and randomly stacked structures. Herein we report a rational approach to produce large-area high quality AB stacked bilayer graphene. We show that the self-limiting effect of graphene growth on Cu foil can be broken by using a high H2/CH4 ratio in a low pressure CVD process to enable the continued growth of bilayer graphene. A high temperature and low pressure nucleation step is found to be critical for the formation of bilayer graphene nuclei with high AB stacking ratio. A rational design of a two-step CVD process is developed for the growth of bilayer graphene with high AB stacking ratio (up to 90 %) and high coverage (up to 99 %). The electrical transport studies demonstrated that devices made of the as-grown bilayer graphene exhibit typical characteristics of AB stacked bilayer graphene with the highest carrier mobility exceeding 4,000 cm2/V·s at room temperature, comparable to that of the exfoliated bilayer graphene. PMID:22906199

  6. Large-Eddy Simulation Using Projection onto Local Basis Functions

    Science.gov (United States)

    Pope, S. B.

    In the traditional approach to LES for inhomogeneous flows, the resolved fields are obtained by a filtering operation (with filter width Delta). The equations governing the resolved fields are then partial differential equations, which are solved numerically (on a grid of spacing h). For an LES computation of a given magnitude (i.e., given h), there are conflicting considerations in the choice of Delta: to resolve a large range of turbulent motions, Delta should be small; to solve the equations with numerical accuracy, Delta should be large. In the alternative approach advanced here, this conflict is avoided. The resolved fields are defined by projection onto local basis functions, so that the governing equations are ordinary differential equations for the evolution of the basis-function coefficients. There is no issue of numerical spatial discretization errors. A general methodology for modelling the effects of the residual motions is developed. The model is based directly on the basis-function coefficients, and its effect is to smooth the fields where their rates of change are not well resolved by the basis functions. Demonstration calculations are performed for Burgers' equation.

  7. Auxiliary basis expansions for large-scale electronic structure calculations.

    Science.gov (United States)

    Jung, Yousung; Sodt, Alex; Gill, Peter M W; Head-Gordon, Martin

    2005-05-10

    One way to reduce the computational cost of electronic structure calculations is to use auxiliary basis expansions to approximate four-center integrals in terms of two- and three-center integrals, usually by using the variationally optimum Coulomb metric to determine the expansion coefficients. However, the long-range decay behavior of the auxiliary basis expansion coefficients has not been characterized. We find that this decay can be surprisingly slow. Numerical experiments on linear alkanes and a toy model both show that the decay can be as slow as 1/r in the distance between the auxiliary function and the fitted charge distribution. The Coulomb metric fitting equations also involve divergent matrix elements for extended systems treated with periodic boundary conditions. An attenuated Coulomb metric that is short-range can eliminate these oddities without substantially degrading calculated relative energies. The sparsity of the fit coefficients is assessed on simple hydrocarbon molecules and shows quite early onset of linear growth in the number of significant coefficients with system size using the attenuated Coulomb metric. Hence it is possible to design linear scaling auxiliary basis methods without additional approximations to treat large systems.

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

    Directory of Open Access Journals (Sweden)

    Miranda Sandro G. de

    2002-01-01

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

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

    International Nuclear Information System (INIS)

    Caravaca, M A; Casali, R A

    2005-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2005-09-21

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

  11. Possibly similar genetic basis of resistance to Bacillus thuringiensis Cry1Ab protein in 3 resistant colonies of the sugarcane borer collected from Louisiana, USA.

    Science.gov (United States)

    Yang, Fei; Chen, Mao; Gowda, Anilkumar; Kerns, David L; Huang, Fangneng

    2018-04-01

    The sugarcane borer, Diatraea saccharalis (F.), is a major maize borer pest and a target of transgenic maize expressing Bacillus thuringiensis (Bt) proteins in South America and the mid-southern region of the United States. Evolution of resistance in target pest populations is a great threat to the long-term efficacy of Bt crops. In this study, we compared the genetic basis of resistance to Cry1Ab protein in 3 resistant colonies of sugarcane borer established from field populations in Louisiana, USA. Responses of larvae to the Cry1Ab protein for the parental and 10 other cross colonies were assayed in a diet-incorporated bioassay. All 3 resistant colonies were highly resistant to the Cry1Ab protein with a resistance ratio of >555.6 fold. No maternal effect or sex linkage was evident for the resistance in the 3 colonies; and the resistance was functionally nonrecessive at the Cry1Ab concentrations of ≤ 3.16 μg/g, but it became recessive at ≥10 μg/g. In an interstrain complementation test for allelism, the F 1 progeny from crosses between any 2 of the 3 resistant colonies exhibited the similar resistance levels as their parental colonies, indicating that the 3 colonies most likely shared a locus of Cry1Ab resistance. Results generated from this study should provide useful information in developing effective strategies for managing Bt resistance in the insect. © 2016 Institute of Zoology, Chinese Academy of Sciences.

  12. Improved Design Basis for Laterally Loaded Large Diameter Pile

    DEFF Research Database (Denmark)

    Leth, Caspar Thrane

    of the diameter, depth and soil strength, and increase of each these will give an increase in stiffness. • Cyclic response of a lateral loaded pile is depended on the characteristics of the cyclic load. Behaviour of a monopile is a classic soil-structure interaction problem depending on the pile stiffness....... The target is to improve the use of monopiles as preferred support structure beyond the current limit at a water depth of 30 m. Design of foundations for wind turbines has a large focus on the stiffness of the combined structure, turbine-tower-foundation, which has an influence on the environmental loads...... initial response and a higher ultimate capacity. The initial stiffness of the soil-structure interaction measured in the centrifuge tests, equivalent to initial stiffness of p-y curves, shows a dependency of depth and diameter. Control issues in relation to cyclic tests have resulted in tests...

  13. Light Condensation and Localization in Disordered Photonic Media: Theory and Large Scale ab initio Simulations

    KAUST Repository

    Toth, Laszlo Daniel

    2013-05-07

    Disordered photonics is the study of light in random media. In a disordered photonic medium, multiple scattering of light and coherence, together with the fundamental principle of reciprocity, produce a wide range of interesting phenomena, such as enhanced backscattering and Anderson localization of light. They are also responsible for the existence of modes in these random systems. It is known that analogous processes to Bose-Einstein condensation can occur in classical wave systems, too. Classical condensation has been studied in several contexts in photonics: pulse formation in lasers, mode-locking theory and coherent emission of disordered lasers. All these systems have the common theme of possessing a large ensemble of waves or modes, together with nonlinearity, dispersion or gain. In this work, we study light condensation and its connection with light localization in a disordered, passive dielectric medium. We develop a theory for the modes inside the disordered resonator, which combines the Feshbach projection technique with spin-glass theory and statistical physics. In particular, starting from the Maxwell’s equations, we map the system to a spherical p-spin model with p = 2. The spins are replaced by modes and the temperature is related to the fluctuations in the environment. We study the equilibrium thermodynamics of the system in a general framework and show that two distinct phases exist: a paramagnetic phase, where all the modes are randomly oscillating and a condensed phase, where the energy condensates on a single mode. The thermodynamic quantities can be explicitly interpreted and can also be computed from the disorder-averaged time domain correlation function. We launch an ab initio simulation campaign using our own code and the Shaheen supercomputer to test the theoretical predictions. We construct photonic samples of varying disorder and find computationally relevant ways to obtain the thermodynamic quantities. We observe the phase transition

  14. Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis

    Czech Academy of Sciences Publication Activity Database

    Čársky, Petr

    2009-01-01

    Roč. 109, č. 620 (2009), s. 1237-1242 ISSN 0020-7608 R&D Projects: GA ČR GA203/07/0070; GA ČR GA202/08/0631; GA AV ČR 1ET400400413; GA AV ČR IAA100400501 Institutional research plan: CEZ:AV0Z40400503 Keywords : Derivatives of Coulomb integrals * mixed Gaussian and plane-wave basis sets * electron scattering * computer time saving Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.315, year: 2009

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

    Science.gov (United States)

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

    2012-10-01

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

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

    Science.gov (United States)

    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.

  17. The genetic basis for altered blood vessel function in disease: large artery stiffening

    Directory of Open Access Journals (Sweden)

    Alex Agrotis

    2005-12-01

    Full Text Available Alex AgrotisThe Cell Biology Laboratory, Baker Heart Research Institute, Melbourne, Victoria, AustraliaAbstract: The progressive stiffening of the large arteries in humans that occurs during aging constitutes a potential risk factor for increased cardiovascular morbidity and mortality, and is accompanied by an elevation in systolic blood pressure and pulse pressure. While the underlying basis for these changes remains to be fully elucidated, factors that are able to influence the structure and composition of the extracellular matrix and the way it interacts with arterial smooth muscle cells could profoundly affect the properties of the large arteries. Thus, while age and sex represent important factors contributing to large artery stiffening, the variation in growth-stimulating factors and those that modulate extracellular production and homeostasis are also being increasingly recognized to play a key role in the process. Therefore, elucidating the contribution that genetic variation makes to large artery stiffening could ultimately provide the basis for clinical strategies designed to regulate the process for therapeutic benefit.Keywords: arterial stiffness, genes, polymorphism, extracellular matrix proteins

  18. Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations

    DEFF Research Database (Denmark)

    Ørnsø, Kristian Baruël; Pedersen, Christian S.; García Lastra, Juan Maria

    2014-01-01

    different side and anchoring groups. Based on the calculated frontier orbital energies and optical gaps we quantify the energy level alignment with the TiO2 conduction band and different redox mediators. An analysis of the energy level-structure relationship reveals a significant structural diversity among...... the dyes with the highest level alignment quality, demonstrating the large degree of flexibility in porphyrin dye design. As a specific example of dye optimization, we show that the level alignment of the high efficiency record dye YD2-o-C8 [Yella et al., Science, 2011, 334, 629-634] can be significantly...

  19. Large shift and small broadening of Br2 valence band upon dimer formation with H2O: an ab initio study.

    Science.gov (United States)

    Franklin-Mergarejo, Ricardo; Rubayo-Soneira, Jesus; Halberstadt, Nadine; Ayed, Tahra; Bernal-Uruchurtu, Margarita I; Hernández-Lamoneda, Ramón; Janda, Kenneth C

    2011-06-16

    Valence electronic excitation spectra are calculated for the H(2)O···Br(2) complex using highly correlated ab initio potentials for both the ground and the valence electronic excited states and a 2-D approximation for vibrational motion. Due to the strong interaction between the O-Br and the Br-Br stretching motions, inclusion of these vibrations is the minimum necessary for the spectrum calculation. A basis set calculation is performed to determine the vibrational wave functions for the ground electronic state and a wave packet simulation is conducted for the nuclear dynamics on the excited state surfaces. The effects of both the spin-orbit interaction and temperature on the spectra are explored. The interaction of Br(2) with a single water molecule induces nearly as large a shift in the spectrum as is observed for an aqueous solution. In contrast, complex formation has a remarkably small effect on the T = 0 K width of the valence bands due to the fast dissociation of the dihalogen bond upon excitation. We therefore conclude that the widths of the spectra in aqueous solution are mostly due to inhomogeneous broadening. © 2011 American Chemical Society

  20. Analysis of the applicability of fracture mechanics on the basis of large scale specimen testing

    International Nuclear Information System (INIS)

    Brumovsky, M.; Polachova, H.; Sulc, J.; Anikovskij, V.; Dragunov, Y.; Rivkin, E.; Filatov, V.

    1988-01-01

    The verification is dealt with of fracture mechanics calculations for WWER reactor pressure vessels by large scale model testing performed on the large testing machine ZZ 8000 (maximum load of 80 MN) in the Skoda Concern. The results of testing a large set of large scale test specimens with surface crack-type defects are presented. The nominal thickness of the specimens was 150 mm with defect depths between 15 and 100 mm, the testing temperature varying between -30 and +80 degC (i.e., in the temperature interval of T ko ±50 degC). Specimens with a scale of 1:8 and 1:12 were also tested, as well as standard (CT and TPB) specimens. Comparisons of results of testing and calculations suggest some conservatism of calculations (especially for small defects) based on Linear Elastic Fracture Mechanics, according to the Nuclear Reactor Pressure Vessel Codes which use the fracture mechanics values from J IC testing. On the basis of large scale tests the ''Defect Analysis Diagram'' was constructed and recommended for brittle fracture assessment of reactor pressure vessels. (author). 7 figs., 2 tabs., 3 refs

  1. Large scale fire experiments in the HDR containment as a basis for fire code development

    International Nuclear Information System (INIS)

    Hosser, D.; Dobbernack, R.

    1993-01-01

    Between 1984 and 1991 7 different series of large scale fire experiments and related numerical and theoretical investigations have been performed in the containment of a high pressure reactor in Germany (known as HDR plant). The experimental part included: gas burner tests for checking the containment behaviour; naturally ventilated fires with wood cribs; naturally and forced ventilated oil pool fires; naturally and forced ventilated cable fires. Many results of the oil pool and cable fires can directly be applied to predict the impact of real fires at different locations in a containment on mechanical or structural components as well as on plant personnel. But the main advantage of the measurements and observations was to serve as a basis for fire code development and validation. Different types of fire codes have been used to predict in advance or evaluate afterwards the test results: zone models for single room and multiple room configurations; system codes for multiple room configurations; field models for complex single room configurations. Finally, there exist codes of varying degree of specialization which have proven their power and sufficient exactness to predict fire effects as a basis for optimum fire protection design. (author)

  2. An ab-initio study of the energetics and geometry of sulfide, sulfite and sulfate incorporation into apatite: The thermodynamic basis for using this system as an oxybarometer

    Science.gov (United States)

    Kim, Y.; Konecke, B.; Fiege, A.; Simon, A. C.; Becker, U.

    2017-12-01

    We use ab-initio calculations to investigate the energetics and geometry of incorporation of S with its oxidation states S6+, S4+, and S2- into the apatite end-members fluor-, chlor-, and hydroxylapatite, [Ca10(PO4)6(F,Cl,OH)2]. The reaction energy of the balanced equation indicates the stability of the modeled S-incorporated apatite relative to the host apatite, the source, and sink phases. One possible coupled substitution mechanism involves the replacement of La3+ + PO43- ↔ Ca2+ + SO42-. Our results show that the incorporation of SO42- into La- and Na-bearing apatite, Ca8NaLa(PO4)6(F,Cl,OH)2, is energetically favored over the incorporation into La- and Si-bearing apatite, Ca9La(PO4)5(SiO4)(F,Cl,OH)2. Co-incorporation of SO42- and SO32- is energetically favored when the lone pair electrons of SO32- face towards the anion column site, compared to facing away from it. Full or partial incorporation of S2- is favored on the column anion site in the form of [Ca10(PO4)6S] and [Ca20(PO4)12SX2)], where X = F, Cl, or OH. Upon full incorporation (i.e., replacing all column ions by sulfide ions), S2- is positioned in the anion column at z = 0.5 (half way between the mirror planes at z = 1/4 and z = 3/4) in the energy-optimized structure. The calculated energies for partial incorporation of S2- demonstrate that in an energy-optimized structure, S2- is displaced from the mirror plane at z = 1/4 or 3/4, by 1.0 to 1.6 Å, depending on the surrounding species (F-, Cl- or OH-); however, the probability for S2- to be incorporated into the apatite structure is highest for chlorapatite end-members. Our results describe energetically feasible incorporation mechanisms for all three oxidations states of S (S6+, S4+, S2-) in apatite, along with structural distortion and concurring electronic structure changes. These observations are consistent with recently published experimental results (Konecke et al. 2017) that demonstrate S6+, S4+ and S2- incorporation into apatite, where the

  3. Application of the MELCOR code to design basis PWR large dry containment analysis.

    Energy Technology Data Exchange (ETDEWEB)

    Phillips, Jesse; Notafrancesco, Allen (USNRC, Office of Nuclear Regulatory Research, Rockville, MD); Tills, Jack Lee (Jack Tills & Associates, Inc., Sandia Park, NM)

    2009-05-01

    The MELCOR computer code has been developed by Sandia National Laboratories under USNRC sponsorship to provide capability for independently auditing analyses submitted by reactor manufactures and utilities. MELCOR is a fully integrated code (encompassing the reactor coolant system and the containment building) that models the progression of postulated accidents in light water reactor power plants. To assess the adequacy of containment thermal-hydraulic modeling incorporated in the MELCOR code for application to PWR large dry containments, several selected demonstration designs were analyzed. This report documents MELCOR code demonstration calculations performed for postulated design basis accident (DBA) analysis (LOCA and MSLB) inside containment, which are compared to other code results. The key processes when analyzing the containment loads inside PWR large dry containments are (1) expansion and transport of high mass/energy releases, (2) heat and mass transfer to structural passive heat sinks, and (3) containment pressure reduction due to engineered safety features. A code-to-code benchmarking for DBA events showed that MELCOR predictions of maximum containment loads were equivalent to similar predictions using a qualified containment code known as CONTAIN. This equivalency was found to apply for both single- and multi-cell containment models.

  4. Commentary about the large transverse momenta secondaries observed at the ISR-CERN (on basis of cosmic ray data)

    CERN Document Server

    Rodrigues, W A; Turtelli, A

    1974-01-01

    The authors discuss the large transverse momentum secondaries observed at CERN-ISR on the basis of high energy cosmic ray data which indicate the existence of a discrete mass spectrum for intermediate fireball states. (13 refs).

  5. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

    NARCIS (Netherlands)

    de Jong, G.T.; Sola, M.; Visscher, L.; Bickelhaupt, F.M.

    2004-01-01

    To obtain a state-of-the-art benchmark potential energy surface (PES) for the archetypal oxidative addition of the methane C-H bond to the palladium atom, we have explored this PES using a hierarchical series of ab initio methods (Hartree-Fock, second-order Møller-Plesset perturbation theory,

  6. Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

    Czech Academy of Sciences Publication Activity Database

    Dytrych, Tomáš; Maris, P.; Launey, K. D.; Draayer, J. P.; Vary, J. P.; Langr, D.; Saule, E.; Caprio, M. A.; Catalyurek, U.; Sosonkina, M.

    2016-01-01

    Roč. 207, OCT (2016), s. 202-210 ISSN 0010-4655 R&D Projects: GA ČR GA16-16772S Institutional support: RVO:61389005 Keywords : nuclear structure * Ab initio methods * Shell model * models based on group theory Subject RIV: BE - Theoretical Physics Impact factor: 3.936, year: 2016

  7. Scheme for ab initio calculation of the Green function in large disordered systems with application to transport properties

    Science.gov (United States)

    Tanaka, Hiroshi

    1998-01-01

    A real-space scheme is developed to calculate matrix elements of the Green function from first principles for large disordered systems. The scheme is an extension of the particle source method, combined with the tight-binding linear muffin-tin orbitals and has the following advantages: (i) It is possible to evaluate both the diagonal and off-diagonal parts of the Green function and also their products with other quantum operators, (ii) it allows for an explicit control of the numerical accuracy and clear-cut physical interpretations of the results on the basis of the definition of the Green function, and (iii) the scheme is suitable for both vector and parallel processing and requires CPU time and memory size proportional only to the system size. The method is applied to the densities of states of bcc and amorphous Fe. The dc conductivity is also evaluated for the latter from the Kubo-Greenwood formula.

  8. Repulsive energy and the Grueneisen parameter of alkali halides calculated on the basis of a quantum-statistical ab initio theory

    International Nuclear Information System (INIS)

    Kucharczyk, M.; Olszewski, S.

    1982-01-01

    The Grueneisen parameter of alkali halides is calculated by an ab initio quantum-statistical method and then compared with the experimental data. The crystal model applied assumes the crystal ions to be compressible but impenetrable spheres. The ions are described with the aid of a modified Thomas-Fermi theory with exchange. At the next step it is possible to calculate the energy needed to transform the system of the non-interacting ions into the ionic system represented by the crystal lattice. This calculation allows for an ab initio estimate of the parameters entering the Born, or the Born-Mayer, repulsive part of the crystal energy. The parameters are then used in the calculation of the Grueneisen parameter and its dependence on the crystal compression. (author)

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

    Science.gov (United States)

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

    2017-02-01

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

  10. The new allelic variant of the subtilase cytotoxin (subAB2) is common among Shiga toxin-producing Escherichia coli strains from large game animals and their meat and meat products.

    Science.gov (United States)

    Sánchez, Sergio; Díaz-Sánchez, Sandra; Martínez, Remigio; Llorente, María Teresa; Herrera-León, Silvia; Vidal, Dolors

    2013-10-25

    Subtilase cytotoxin (SubAB) is an AB5 toxin produced by Shiga toxin (Stx)-producing Escherichia coli (STEC) strains usually lacking the eae gene product intimin. Two allelic variants of SubAB encoding genes have been described: subAB1, located on a plasmid, and subAB2, located on a pathogenicity island (PAI) together with tia gene. While subAB1 has been reported to be more frequent among bovine strains, subAB2 has been mainly associated with strains from small ruminants. We investigated the presence of the two variants of subAB among 59 eae-negative STEC from large game animals (deer and wild boar) and their meat and meat products in order to assess the role of other species in the epidemiology of subAB-positive, eae-negative STEC. For this approach, the strains were PCR-screened for the presence of subAB, including the specific detection of both allelic variants, for the presence of saa, tia and sab, and for stx subtyping. Overall, subAB genes were detected in 71.2% of the strains: 84.1% of the strains from deer and 33.3% of the strains from wild boar. Most of them (97.6%) possessed subAB2 and most of these subAB2-positive strains (92.7%) were also positive for tia and negative for saa, suggesting the presence of the subAB2-harbouring PAI. Subtype stx2b was present in most of the strains (67.8%) and a statistically significant association could be established between subAB2 and stx2b. Our results suggest that large game animals, mainly deer, may represent an important animal reservoir of subAB2-positive, eae-negative STEC, and also highlight the risk of human infection posed by the consumption of large game meat and meat products. Copyright © 2013 Elsevier B.V. All rights reserved.

  11. Modeling of truck's braking dynamics with ABS

    Directory of Open Access Journals (Sweden)

    Maxym DYACHUK

    2014-09-01

    Full Text Available In the article some questions of ABS simulation on the basis of plane vehicle's dynamics and automatic modeling are considered. The author's algorithm of ABS modulators control is presented.

  12. Large enhancement of thermoelectric effects in a tunneling-coupled parallel DQD-AB ring attached to one normal and one superconducting lead

    Science.gov (United States)

    Yao, Hui; Zhang, Chao; Li, Zhi-Jian; Nie, Yi-Hang; Niu, Peng-bin

    2018-05-01

    We theoretically investigate the thermoelectric properties in a tunneling-coupled parallel DQD-AB ring attached to one normal and one superconducting lead. The role of the intrinsic and extrinsic parameters in improving thermoelectric properties is discussed. The peak value of figure of merit near gap edges increases with the asymmetry parameter decreasing, particularly, when asymmetry parameter is less than 0.5, the figure of merit near gap edges rapidly rises. When the interdot coupling strengh is less than the superconducting gap the thermopower spectrum presents a single-platform structure. While when the interdot coupling strengh is larger than the gap, a double-platform structure appears in thermopower spectrum. Outside the gap the peak values of figure of merit might reach the order of 102. On the basis of optimizing internal parameters the thermoelectric conversion efficiency of the device can be further improved by appropriately matching the total magnetic flux and the flux difference between two subrings.

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

    International Nuclear Information System (INIS)

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

    1984-01-01

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

  14. Developing the Physics Basis of Fast Ignition Experiments at Future Large Fusion-class lasers

    International Nuclear Information System (INIS)

    Mackinnon, A J; Key, M H; Hatchett, S; MacPhee, A G; Foord, M; Tabak, M; Town, R J; Patel, P K

    2008-01-01

    The Fast Ignition (FI) concept for Inertial Confinement Fusion (ICF) has the potential to provide a significant advance in the technical attractiveness of Inertial Fusion Energy (IFE) reactors. FI differs from conventional 'central hot spot' (CHS) target ignition by using one driver (laser, heavy ion beam or Z-pinch) to create a dense fuel and a separate ultra-short, ultra-intense laser beam to ignite the dense core. FI targets can burn with ∼ 3X lower density fuel than CHS targets, resulting in (all other things being equal) lower required compression energy, relaxed drive symmetry, relaxed target smoothness tolerances, and, importantly, higher gain. The short, intense ignition pulse that drives this process interacts with extremely high energy density plasmas; the physics that controls this interaction is only now becoming accessible in the lab, and is still not well understood. The attraction of obtaining higher gains in smaller facilities has led to a worldwide explosion of effort in the studies of FI. In particular, two new US facilities to be completed in 2009/2010, OMEGA/OMEGA EP and NIF-ARC (as well as others overseas) will include FI investigations as part of their program. These new facilities will be able to approach FI conditions much more closely than heretofore using direct drive (dd) for OMEGA/OMEGA EP and indirect drive (id) for NIF-ARC. This LDRD has provided the physics basis for the development of the detailed design for integrated Fast ignition experiments on these facilities on the 2010/2011 timescale. A strategic initiative LDRD has now been formed to carry out integrated experiments using NIF ARC beams to heat a full scale FI assembled core by the end of 2010

  15. Large Earthquakes at the Ibero-Maghrebian Region: Basis for an EEWS

    Science.gov (United States)

    Buforn, Elisa; Udías, Agustín; Pro, Carmen

    2015-09-01

    Large earthquakes (Mw > 6, Imax > VIII) occur at the Ibero-Maghrebian region, extending from a point (12ºW) southwest of Cape St. Vincent to Tunisia, with different characteristics depending on their location, which cause considerable damage and casualties. Seismic activity at this region is associated with the boundary between the lithospheric plates of Eurasia and Africa, which extends from the Azores Islands to Tunisia. The boundary at Cape St. Vincent, which has a clear oceanic nature in the westernmost part, experiences a transition from an oceanic to a continental boundary, with the interaction of the southern border of the Iberian Peninsula, the northern border of Africa, and the Alboran basin between them, corresponding to a wide area of deformation. Further to the east, the plate boundary recovers its oceanic nature following the northern coast of Algeria and Tunisia. The region has been divided into four zones with different seismic characteristics. From west to east, large earthquake occurrence, focal depth, total seismic moment tensor, and average seismic slip velocities for each zone along the region show the differences in seismic release of deformation. This must be taken into account in developing an EEWS for the region.

  16. Ab initio and Gordon--Kim intermolecular potentials for two nitrogen molecules

    International Nuclear Information System (INIS)

    Ree, F.H.; Winter, N.W.

    1980-01-01

    Both ab initio MO--LCAO--SCF and the electron-gas (or Gordon--Kim) methods have been used to compute the intermolecular potential (Phi) of N 2 molecules for seven different N 2 --N 2 orientations. The ab initio calculations were carried out using a [4s3p] contracted Gaussian basis set with and without 3d polarization functions. The larger basis set provides adequate results for Phi>0.002 hartree or intermolecular separations less than 6.5--7 bohr. We use a convenient analytic expression to represent the ab initio data in terms of the intermolecular distance and three angles defining the orientations of the two N 2 molecules. The Gordon--Kim method with Rae's self-exchange correction yields Phi, which agrees reasonably well over a large repulsive range. However, a detailed comparison of the electron kinetic energy contributions shows a large difference between the ab initio and the Gordon--Kim calculations. Using the ab initio data we derive an atom--atom potential of the two N 2 molecules. Although this expression does not accurately fit the data at some orientations, its spherical average agrees with the corresponding average of the ab initio Phi remarkably well. The spherically averaged ab initio Phi is also compared with the corresponding quantities derived from experimental considerations. The approach of the ab initio Phi to the classical quadrupole--quadrupole interaction at large intermolecular separation is also discussed

  17. Technical basis and programmatic requirements for large block testing of coupled thermal-mechanical-hydrological-chemical processes

    International Nuclear Information System (INIS)

    Lin, Wunan.

    1993-09-01

    This document contains the technical basis and programmatic requirements for a scientific investigation plan that governs tests on a large block of tuff for understanding the coupled thermal- mechanical-hydrological-chemical processes. This study is part of the field testing described in Section 8.3.4.2.4.4.1 of the Site Characterization Plan (SCP) for the Yucca Mountain Project. The first, and most important objective is to understand the coupled TMHC processes in order to develop models that will predict the performance of a nuclear waste repository. The block and fracture properties (including hydrology and geochemistry) can be well characterized from at least five exposed surfaces, and the block can be dismantled for post-test examinations. The second objective is to provide preliminary data for development of models that will predict the quality and quantity of water in the near-field environment of a repository over the current 10,000 year regulatory period of radioactive decay. The third objective is to develop and evaluate the various measurement systems and techniques that will later be employed in the Engineered Barrier System Field Tests (EBSFT)

  18. Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

    International Nuclear Information System (INIS)

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

    2017-01-01

    We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then introduce a simple and efficient formalism (which can be written as generalization of other well-known population analyses) to extract, from first principles, electrostatic multipoles for these fragments. The corresponding fragment multipoles can in this way be seen as reliable (pseudo-) observables. By applying our formalism within the code BigDFT, we show that the usage of a minimal set of in-situ optimized basis functions is of utmost importance for having at the same time a proper fragment definition and an accurate description of the electronic structure. With this approach it becomes possible to simplify the modeling of environmental fragments by a set of multipoles, without notable loss of precision in the description of the active quantum mechanical region. Furthermore, this leads to a considerable reduction of the degrees of freedom by an effective coarsegraining approach, eventually also paving the way towards efficient QM/QM and QM/MM methods coupling together different levels of accuracy.

  19. Proceedings of the joint CSNI/CNRA workshop on redefining the large break LOCA: technical basis and its implications

    International Nuclear Information System (INIS)

    2003-01-01

    -informing technical requirement. In the third paper, the European reactor vendor gave its view on LB-LOCA definition for new reactors (EPR). The proposed concept take into account the LB-LOCA (of the main coolant line) for designing the ECCS and the containment but not for mechanical design of the main coolant lines itself. An important prerequisite for LBB and break exclusion in the EPR is also reliable monitoring and inspection. 2. Does adequate technical basis exist to support a redefinition of the LB-LOCA? None of the participants suggested that the probability of LB LOCA could be so high that it represents a significant contribution to the overall risk. There was a general confidence that the probability of a fast occurring large leak from the main reactor coolant circuit can be made insignificant with the right corrective measures. This is true at least in the new plants where lessons learned during the last 30 years have been implemented. The session had a well coordinated set of four complementary presentations aimed at measuring the technical basis to support a redefinition of the LB-LOCA, through the potential development of a spectrum of break sizes, their expected frequencies and the corresponding consequences. With that aim, the four papers presented, in a sequential manner: the critical issues and technical approaches to the subject from the risk requirements point of view, the known and potential aging mechanisms in primary pipes, the technical and administrative developments to prevent pressure boundary fractures through in service inspections and the new developments to detect such fractures through advanced leak detection technologies. The NRC presentation identified issues related to materials engineering, risk considerations, and plant response analysis, and discussed NRC's ongoing technical approaches to address these issues and develop a technical basis for the risk-informed revision of the rule. The EDF presentation was very insightful as it reflected

  20. Authorization basis requirements comparison report

    Energy Technology Data Exchange (ETDEWEB)

    Brantley, W.M.

    1997-08-18

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

  1. Authorization basis requirements comparison report

    International Nuclear Information System (INIS)

    Brantley, W.M.

    1997-01-01

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

  2. Reactivity of the binuclear non-heme iron active site of delta(9) desaturase studied by large-scale multireference ab initio calculations

    Czech Academy of Sciences Publication Activity Database

    Chalupský, Jakub; Rokob, Tibor András; Kurashige, Y.; Yanai, T.; Solomon, E. I.; Rulíšek, Lubomír; Srnec, Martin

    2014-01-01

    Roč. 136, č. 45 (2014), s. 15977-15991 ISSN 0002-7863 R&D Projects: GA ČR(CZ) GA14-31419S Institutional support: RVO:61388963 ; RVO:61388955 Keywords : DMRG-CASPT2 * ab initio calculations * reaction mechanisms Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 12.113, year: 2014

  3. Development of the mechanical engineering complex on the basis of the improvement of large and small businesses relations

    Directory of Open Access Journals (Sweden)

    Sokolova Svetlana

    2017-01-01

    Full Text Available Condition, pace and character of the development of the mechanical engineering complex is in many aspects a crucial factor for the social and economic situation of any country. The development of market relations, changes of the conditions of doing business encourage the enterprises to search new managerial methods and to improve the interaction forms. In this respect the display of the peculiarities of the interaction of large machine engineering enterprises and small business in this sphere and also the assessment of the relationship of their development is an important and crucial issue under modern conditions. The most widely spread forms of the cooperation of large scale mechanical engineering enterprises and small businesses of the industry are: outsourcing, franchising, leasing, subcontracting, venture financing, creation of regional forms of the cooperation of large and small firms. However cooperation processes of large scale and small entrepreneurship in Russia are not properly developed. The authors determine the factors hindering the growth of the machine building industry, suggest the recommendations for the development of the large scale enterprises and small business in the industry, substantiate the role of the government in this process. Besides the mechanism of the state support of the development of small business is described.

  4. Local coordination structure and electronic structure of the large electron mobility amorphous oxide semiconductor In-Ga-Zn-O: Experiment and ab initio calculations

    International Nuclear Information System (INIS)

    Nomura, Kenji; Ohta, Hiromichi; Hirano, Masahiro; Kamiya, Toshio; Uruga, Tomoya; Hosono, Hideo

    2007-01-01

    Ionic amorphous oxide semiconductors (IAOSs) are new materials for flexible thin film transistors that exhibit field-effect mobilities of ∼10 cm 2 V -1 s -1 [K. Nomura et al., Nature 488, 432 (2004)]. The local coordination structure in an IAOS, In-Ga-Zn-O (a-IGZO), was examined using extended x-ray absorption fine structure analysis combined with ab initio calculations. The short-range ordering and coordination structures in a-IGZO are similar to those in the corresponding crystalline phase, InGaZnO 4 , and edge-sharing structures consisting of In-O polyhedra remain in the amorphous structure. The In 3+ 5s orbitals form an extended state with a band effective mass of ∼0.2m e at the conduction band bottom

  5. Large-Scale Atmospheric Circulation Patterns Associated with Temperature Extremes as a Basis for Model Evaluation: Methodological Overview and Results

    Science.gov (United States)

    Loikith, P. C.; Broccoli, A. J.; Waliser, D. E.; Lintner, B. R.; Neelin, J. D.

    2015-12-01

    Anomalous large-scale circulation patterns often play a key role in the occurrence of temperature extremes. For example, large-scale circulation can drive horizontal temperature advection or influence local processes that lead to extreme temperatures, such as by inhibiting moderating sea breezes, promoting downslope adiabatic warming, and affecting the development of cloud cover. Additionally, large-scale circulation can influence the shape of temperature distribution tails, with important implications for the magnitude of future changes in extremes. As a result of the prominent role these patterns play in the occurrence and character of extremes, the way in which temperature extremes change in the future will be highly influenced by if and how these patterns change. It is therefore critical to identify and understand the key patterns associated with extremes at local to regional scales in the current climate and to use this foundation as a target for climate model validation. This presentation provides an overview of recent and ongoing work aimed at developing and applying novel approaches to identifying and describing the large-scale circulation patterns associated with temperature extremes in observations and using this foundation to evaluate state-of-the-art global and regional climate models. Emphasis is given to anomalies in sea level pressure and 500 hPa geopotential height over North America using several methods to identify circulation patterns, including self-organizing maps and composite analysis. Overall, evaluation results suggest that models are able to reproduce observed patterns associated with temperature extremes with reasonable fidelity in many cases. Model skill is often highest when and where synoptic-scale processes are the dominant mechanisms for extremes, and lower where sub-grid scale processes (such as those related to topography) are important. Where model skill in reproducing these patterns is high, it can be inferred that extremes are

  6. Ab initio pseudopotential theory

    International Nuclear Information System (INIS)

    Yin, M.T.; Cohen, M.L.

    1982-01-01

    The ab initio norm-conserving pseudopotential is generated from a reference atomic configuration in which the pseudoatomic eigenvalues and wave functions outside the core region agree with the corresponding ab initio all-electron results within the density-functional formalism. This paper explains why such pseudopotentials accurately reproduce the all-electron results in both atoms and in multiatomic systems. In particular, a theorem is derived to demonstrate the energy- and perturbation-independent properties of ab initio pseudopotentials

  7. Use of Two-Body Correlated Basis Functions with van der Waals Interaction to Study the Shape-Independent Approximation for a Large Number of Trapped Interacting Bosons

    Science.gov (United States)

    Lekala, M. L.; Chakrabarti, B.; Das, T. K.; Rampho, G. J.; Sofianos, S. A.; Adam, R. M.; Haldar, S. K.

    2017-05-01

    We study the ground-state and the low-lying excitations of a trapped Bose gas in an isotropic harmonic potential for very small (˜ 3) to very large (˜ 10^7) particle numbers. We use the two-body correlated basis functions and the shape-dependent van der Waals interaction in our many-body calculations. We present an exhaustive study of the effect of inter-atomic correlations and the accuracy of the mean-field equations considering a wide range of particle numbers. We calculate the ground-state energy and the one-body density for different values of the van der Waals parameter C6. We compare our results with those of the modified Gross-Pitaevskii results, the correlated Hartree hypernetted-chain equations (which also utilize the two-body correlated basis functions), as well as of the diffusion Monte Carlo for hard sphere interactions. We observe the effect of the attractive tail of the van der Waals potential in the calculations of the one-body density over the truly repulsive zero-range potential as used in the Gross-Pitaevskii equation and discuss the finite-size effects. We also present the low-lying collective excitations which are well described by a hydrodynamic model in the large particle limit.

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

    Science.gov (United States)

    Kruse, Holger; Grimme, Stefan

    2012-04-21

    chemistry yields MAD=0.68 kcal/mol, which represents a huge improvement over plain B3LYP/6-31G* (MAD=2.3 kcal/mol). Application of gCP-corrected B97-D3 and HF-D3 on a set of large protein-ligand complexes prove the robustness of the method. Analytical gCP gradients make optimizations of large systems feasible with small basis sets, as demonstrated for the inter-ring distances of 9-helicene and most of the complexes in Hobza's S22 test set. The method is implemented in a freely available FORTRAN program obtainable from the author's website.

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

    Science.gov (United States)

    Kruse, Holger; Grimme, Stefan

    2012-04-01

    chemistry yields MAD=0.68 kcal/mol, which represents a huge improvement over plain B3LYP/6-31G* (MAD=2.3 kcal/mol). Application of gCP-corrected B97-D3 and HF-D3 on a set of large protein-ligand complexes prove the robustness of the method. Analytical gCP gradients make optimizations of large systems feasible with small basis sets, as demonstrated for the inter-ring distances of 9-helicene and most of the complexes in Hobza's S22 test set. The method is implemented in a freely available FORTRAN program obtainable from the author's website.

  10. Impact of incomplete metal coverage on the electrical properties of metal-CNT contacts: A large-scale ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Fediai, Artem, E-mail: artem.fediai@nano.tu-dresden.de; Ryndyk, Dmitry A. [Institute for Materials Science and Max Bergman Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden (Germany); Seifert, Gotthard [Theoretical Chemistry, TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden (Germany); Dresden Center for Computational Materials Science, TU Dresden, 01062 Dresden (Germany); Mothes, Sven; Schroter, Michael; Claus, Martin [Chair for Electron Devices and Integrated Circuits, TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden (Germany); Cuniberti, Gianaurelio [Institute for Materials Science and Max Bergman Center of Biomaterials, TU Dresden, 01062 Dresden (Germany); Center for Advancing Electronics Dresden, TU Dresden, 01062 Dresden (Germany); Dresden Center for Computational Materials Science, TU Dresden, 01062 Dresden (Germany)

    2016-09-05

    Using a dedicated combination of the non-equilibrium Green function formalism and large-scale density functional theory calculations, we investigated how incomplete metal coverage influences two of the most important electrical properties of carbon nanotube (CNT)-based transistors: contact resistance and its scaling with contact length, and maximum current. These quantities have been derived from parameter-free simulations of atomic systems that are as close as possible to experimental geometries. Physical mechanisms that govern these dependences have been identified for various metals, representing different CNT-metal interaction strengths from chemisorption to physisorption. Our results pave the way for an application-oriented design of CNT-metal contacts.

  11. An ab initio molecular

    Indian Academy of Sciences (India)

    mechanisms of two molecular crystals: An ab initio molecular dynamics ... for Computation in Molecular and Materials Science and Department of Chemistry, School of ..... NSAF Foundation of National Natural Science Foun- ... Matter 14 2717.

  12. ABS: Sequence alignment by scanning

    KAUST Repository

    Bonny, Mohamed Talal

    2011-08-01

    Sequence alignment is an essential tool in almost any computational biology research. It processes large database sequences and considered to be high consumers of computation time. Heuristic algorithms are used to get approximate but fast results. We introduce fast alignment algorithm, called Alignment By Scanning (ABS), to provide an approximate alignment of two DNA sequences. We compare our algorithm with the well-known alignment algorithms, the FASTA (which is heuristic) and the \\'Needleman-Wunsch\\' (which is optimal). The proposed algorithm achieves up to 76% enhancement in alignment score when it is compared with the FASTA Algorithm. The evaluations are conducted using different lengths of DNA sequences. © 2011 IEEE.

  13. ABS: Sequence alignment by scanning

    KAUST Repository

    Bonny, Mohamed Talal; Salama, Khaled N.

    2011-01-01

    Sequence alignment is an essential tool in almost any computational biology research. It processes large database sequences and considered to be high consumers of computation time. Heuristic algorithms are used to get approximate but fast results. We introduce fast alignment algorithm, called Alignment By Scanning (ABS), to provide an approximate alignment of two DNA sequences. We compare our algorithm with the well-known alignment algorithms, the FASTA (which is heuristic) and the 'Needleman-Wunsch' (which is optimal). The proposed algorithm achieves up to 76% enhancement in alignment score when it is compared with the FASTA Algorithm. The evaluations are conducted using different lengths of DNA sequences. © 2011 IEEE.

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

    Science.gov (United States)

    Feller, David; Peterson, Kirk A

    2013-08-28

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

  15. Dynamical basis set

    International Nuclear Information System (INIS)

    Blanco, M.; Heller, E.J.

    1985-01-01

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

  16. THE DIRECTIONS OF IMPROVEMENT OF A COMPETITION POLICY ON THE BASIS OF DEVELOPMENT OF CONTRACT FORMS OF JOINT ACTIVITY OF SMALL AND LARGE BUSINESS

    Directory of Open Access Journals (Sweden)

    N. A. Serebriakova

    2014-01-01

    Full Text Available Summary: The analysis of the foreign economic theory and practice of antimonopoly regulation, the principles of the Russian civil law and the antitrust law, allows to formulate a number of the basic principles and approaches to an assessment of influence of different types of the contract relations on efficiency of use of public resources, welfare of consumers and the competitive environment, the research basis presented in this article also consists in it. Support of the competition is guaranteed by the Constitution of the Russian Federation, is one of bases of the constitutional system of the Russian Federation, and also relevance of a subject of research is confirmed by a constant priority of a state policy it. Development of the competition in economy is a multidimensional task which decision substantially depends on efficiency of carrying out a state policy in a wide range of the directions: from macroeconomic policy, creation of favorable investment climate, including development of financial and tax system, decrease in administrative and infrastructure barriers, before protection of the rights of citizens and national policy. Due to the complexity of a task dynamic landmark approach to work on development of a competition policy in connection with development of contract forms of joint activity of small and large business in the Russian Federation and to formation of the respective directions is necessary. For research by authors of research the following methods are chosen: a statistical method, a reference method to value, a comparative method, system approach, a historical method and a method of the economic analysis of the public relations and the right. Research covers the latest sources in the field reflecting the last economic and standard and legal changes, in particular, them treat: the statistical given, expert estimates, regulations, acts of judicial and administrative practice, scientific publications of economists

  17. The innovative use of a large-scale industry biomedical consortium to research the genetic basis of drug induced serious adverse events.

    Science.gov (United States)

    Holden, Arthur L

    2007-01-01

    The International Serious Adverse Event Consortium (SAEC) is a pharmaceutical industry and FDA led international (501 c3 non-profit) consortium, focused on identifying and validating DNA-variants useful in predicting the risk of drug induced, rare serious adverse events (SAEs). As such, it functions with the explicit purpose of enhancing the 'public good'. Its members are (i) organizations engaged principally in the business of discovering, developing and marketing pharmaceutical products, or (ii) a charitable, governmental, or other non-profit organization with an interest in researching the molecular basis of drug response.Drug-induced, rare SAEs present significant health issues for patients; and pose challenges for the safe use of approved drugs and the development of new drugs. Examples of drug-induced, rare SAEs include hepatotoxicity, QT prolongation, rhabdomyolosis, serious skin rashes (e.g. SJS), edema, acute renal failure, acute hypersensitivity, anemias/neutropenias, excessive weigh gain, retinopathy, vasculitis, among others. The rarity of such drug induced SAEs and the absence of effective government surveillance/research networks, makes it extremely difficult for any one company or research entity to accrue enough SAE cases and controls to conduct effective whole genome studies. Central to the notion of the SAEC is industry, government and health care providers can join forces to make use of a variety of sample and data resources in researching the genetic basis of these events.The purpose of the SAEC is threefold:•To carry out research directed toward the discovery of DNA-variants clinically useful in understanding and predicting the risk of drug induced serious adverse events and similar scientific research.•To ensure the widespread availability of the results of such research to the scientific research community and the public at large for no charge through publication and web-based methods; and•To educate the scientific research and medical

  18. AB Manpower Plan 2007

    CERN Document Server

    Myers, Stephen

    2007-01-01

    The present exercise is not as such a "manpower plan" but a purely budgetary comparison of known plus requested resources with the known commitments over the period 2007-2012. From a purely budgetary point of view, AB will have the capacity to maintain all those recently hired staff who fulfill the criteria for long term employment at CERN. Following this budgetary exercise, AB proposes to perform a CERN-wide staff work plan so as to compare the manpower available to the quantity of work to be done in the totality of the work-packages. If there is a significant mismatch between these two quantities then we propose the following measures which would create personnel economies and allow us to redress the mismatch by increased recruitment: a new job severance scheme; CERN restructuring; use of the new CERN-ITER agreement; more flexibility in transfers from Materials to Personnel budgets. Failing this a re-examination of possible closure of lower priority facilities may be needed.

  19. The Pariser-Parr-Pople model for trans-polyenes. I. Ab initio and semiempirical study of the bond alternation in trans-butadiene

    Science.gov (United States)

    Förner, Wolfgang

    1992-03-01

    Ab initio investigations of the bond alternation in butadiene are presented. The atomic basis sets applied range from minimal to split valence plus polarization quality. With the latter one the Hartree-Fock limit for the bond alternation is reached. Correlation is considered on Møller-Plesset many-body perturbation theory of second order (MP2), linear coupled cluster doubles (L-CCD) and coupled cluster doubles (CCD) level. For the smaller basis sets it is shown that for the bond alternation π-π correlations are essential while the effects of σ-σ and σ-π correlations are, though large, nearly independent of bond alternation. On MP2 level the variation of σ-π correlation with bond alternation is surprisingly large. This is discussed as an artefact of MP2. Comparative Su-Schrieffer-Heeger (SSH) and Pariser-Parr-Pople (PPP) calculations show that these models in their usual parametrizations cannot reproduce the ab initio results.

  20. Outburst in Mira AB?

    Science.gov (United States)

    Karovska, Margarita

    2003-09-01

    The nearby system Mira AB composed of an aging AGB star (Mira A) and a WD companion (Mira B) offers a unique laboratory for studying wind accretion processes, a poorly understood phenomenon in many sources. Recent Chandra ACIS-S Obs.(70ks on 12/6/03; PI.M.Karovska) resolved for the first time the components (~0.6") in X-rays, and detected a new bright soft source (A. This is the first detection of X-rays from an AGB star. This source was not detected by ROSAT in 1993 or recently by XMM 8/03 (AAS/03,J.Kastner), and could be a transient phenomenon. Model fitting shows that the soft X-ray emission is likely several emission lines, rather then a continuum; with ACIS spectral resolution we cannot resolve or identify these lines. We propose a 40ks LETG+HRC-S obs. to identify the lines and determine the emission mechanism.

  1. When One Does Not Want to Be Like Others. The Basis of the Sense of Control among Conservative Laestadian Mothers with Large Families

    Directory of Open Access Journals (Sweden)

    Leena Pesälä

    2004-01-01

    Full Text Available Large families are the most characteristic feature of the Conservative Laestadian revivalist movement. In this research project belonging to the ? eld of psychology my aim is to describe the facts on which the sense of control of the Laestadian mothers with large families is based. My research method is a qualitative contents analysis. The results indicate that the mothers personal faith is the most important element in their sense of control. The values based on the Conservative Laestadian beliefs give a clear and safe structure for life. The most important role of the spouse is to support his wife emotionally, socially and spiritually. Behind the active parenthood of the mothers are the life management skills acquired in their families of origin as well as the experience acquired from motherhood. Family members share both mental and physical responsibilities, consequently supporting the mother. The mothers did not experience that they should not behave according to the family planning practises characteristic of our time. They do not want to be like others.

  2. Modeling Disordered Materials with a High Throughput ab-initio Approach

    Science.gov (United States)

    2015-11-13

    Modeling Disordered Materials with a High Throughput ab - initio Approach Kesong Yang,1 Corey Oses,2 and Stefano Curtarolo3, 4 1Department of...J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169–11186 (1996

  3. Large deformation of uniaxially loaded slender microbeams on the basis of modified couple stress theory: Analytical solution and Galerkin-based method

    Science.gov (United States)

    Kiani, Keivan

    2017-09-01

    Large deformation regime of micro-scale slender beam-like structures subjected to axially pointed loads is of high interest to nanotechnologists and applied mechanics community. Herein, size-dependent nonlinear governing equations are derived by employing modified couple stress theory. Under various boundary conditions, analytical relations between axially applied loads and deformations are presented. Additionally, a novel Galerkin-based assumed mode method (AMM) is established to solve the highly nonlinear equations. In some particular cases, the predicted results by the analytical approach are also checked with those of AMM and a reasonably good agreement is reported. Subsequently, the key role of the material length scale on the load-deformation of microbeams is discussed and the deficiencies of the classical elasticity theory in predicting such a crucial mechanical behavior are explained in some detail. The influences of slenderness ratio and thickness of the microbeam on the obtained results are also examined. The present work could be considered as a pivotal step in better realizing the postbuckling behavior of nano-/micro- electro-mechanical systems consist of microbeams.

  4. The computation of ionization potentials for second-row elements by ab initio and density functional theory methods

    International Nuclear Information System (INIS)

    Jursic, B.S.

    1996-01-01

    Up to four ionization potentials of elements from the second-row of the periodic table were computed using the ab initio (HF, MP2, MP3, MP4, QCISD, GI, G2, and G2MP2) and DFT (B3LY, B3P86, B3PW91, XALPHA, HFS, HFB, BLYP, BP86, BPW91, BVWN, XAPLY, XAP86, XAPW91, XAVWN, SLYR SP86, SPW91 and SVWN) methods. In all of the calculations, the large 6-311++G(3df,3pd) gaussian type of basis set was used. The computed values were compared with the experimental results and suitability of the ab initio and DFF methods were discussed, in regard to reproducing the experimental data. From the computed ionization potentials of the second-row elements, it can be concluded that the HF ab initio computation is not capable of reproducing the experimental results. The computed ionization potentials are too low. However, by using the ab initio methods that include electron correlation, the computed IPs are becoming much closer to the experimental values. In all cases, with the exception of the first ionization potential for oxygen, the G2 computation result produces ionization potentials that are indistinguishable from the experimental results

  5. Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Makhov, Dmitry V.; Shalashilin, Dmitrii V. [Department of Chemistry, University of Leeds, Leeds LS2 9JT (United Kingdom); Glover, William J.; Martinez, Todd J. [Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, USA and SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)

    2014-08-07

    We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCE allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.

  6. AB/sub 5/-catalyzed hydrogen evolution cathodes

    Energy Technology Data Exchange (ETDEWEB)

    Hall, D E; Sawada, T; Shepard, V R; Tsujikawa, Y

    1984-01-01

    The AB/sub 5/ metal compounds are highly efficient hydrogen evolution electrocatalysts in alkaline electrolyte. Three types of AB/sub 5/-catalyzed cathode structures were made, using the hydride-forming AB/sub 5/ compounds in particulate form. Plastic-bonded cathodes containing >90 w/o AB/sub 5/ (finished-weight basis) were the most efficient, giving hydrogen evolution overpotentials (/eta/ /SUB H2/ ) of about 0.05 V at 200 mA cm/sup -2/. However, they tended to swell and shed material during electrolysis. Pressed, sintered cathodes containing 40-70 w/o catalyst in a nickel binder gave /eta/ /SUB H2/ about0.08 V; catalyst retention was excellent. Porous, sintered cathode coatings were made with 30-70 w/o AB/sub 5/ catalyst loadings. Their overpotentials were similar to those of the pressed, sintered cathodes. However, at catalyst loadings below about 40 w/o, high overpotentials characteristic of the nickel binder were observed. The structural and electrochemical properties of the three AB/sub 5/-catalyzed cathodes are discussed.

  7. On assessing electromagnetic field (300 kmhz – 300mhz in a large industrial city on the basis of 3d modeling and instrumental measuring

    Directory of Open Access Journals (Sweden)

    I.V. May

    2017-09-01

    Full Text Available The article dwells on issues of modeling electromagnetic fields levels (EMF with frequency equal to 300 KMHz - 300 MHz which are created by television and radio broadcasting objects, radiolocation, and mobile communication in a large regional cen-ter, in geoinformation system environment. Our task was to estimate EMF levels on areas where apartment blocks were located; to assess energy flows at various floors, to determine zones in a city as per EMF levels; to verify the obtained results with the direct factor measuring. Our calculation included data on 2,011 EMF sources located on a city territory. We allowed for bulk parameters of 31,949 buildings including 17,307 apartment blocks, 3,160 administrative buildings, 307 pre-school children facilities and 105 secondary schools. We performed our calculations in city coordinate system at 109 thousand points. Each calculation created a picture of EMF spread in a plane at a set height which allowed us to determine exposure level at a control point as per "slice" re-sults and to build up a 3D contamination model. Approximately 80% of all the calculated results had EMF parameters within 0.1-10 safety criterion range. We spotted zones with maximum calculated EMF levels at 18-25 meters. Instrumental research proved high factor levels in these zones including those where levels exceeded safety criterion 4-6 times; it makes for certain vigilance in judgments on environmental safety for people who live on the examined territory permanently. The obtained data can be used for foundation of instrumental research points within the frameworks of specific research or social-hygienic monitoring as well as for consequent exposure and health risk assessment. The materials can be used in epidemiologic research for conjugate spatial analysis of energy flows and children and adults mortality.

  8. Permanent and induced dipole requirements in ab initio calculations of electron affinities of polar molecules

    International Nuclear Information System (INIS)

    Garrett, W.R.

    1979-01-01

    Through the use of a molecular pseudopotential method, we determine the a approximate magnitudes of errors that result when electron affinity determinations of polar negative ions are made through ab initio calculations in which the use of a given basis set yields inappropriate values for permanent and induced dipole moments of the neutral molecule. These results should prove useful in assessing the adequacy of basis sets in ab initio calculations of molecular electron affinities for simple linear polar molecules

  9. Highly scalable Ab initio genomic motif identification

    KAUST Repository

    Marchand, Benoit; Bajic, Vladimir B.; Kaushik, Dinesh

    2011-01-01

    We present results of scaling an ab initio motif family identification system, Dragon Motif Finder (DMF), to 65,536 processor cores of IBM Blue Gene/P. DMF seeks groups of mutually similar polynucleotide patterns within a set of genomic sequences and builds various motif families from them. Such information is of relevance to many problems in life sciences. Prior attempts to scale such ab initio motif-finding algorithms achieved limited success. We solve the scalability issues using a combination of mixed-mode MPI-OpenMP parallel programming, master-slave work assignment, multi-level workload distribution, multi-level MPI collectives, and serial optimizations. While the scalability of our algorithm was excellent (94% parallel efficiency on 65,536 cores relative to 256 cores on a modest-size problem), the final speedup with respect to the original serial code exceeded 250,000 when serial optimizations are included. This enabled us to carry out many large-scale ab initio motiffinding simulations in a few hours while the original serial code would have needed decades of execution time. Copyright 2011 ACM.

  10. Rashid al-Din. Shu’ab-i panjganah. 2. The Mongols and Turks (1 »

    Directory of Open Access Journals (Sweden)

    Chulpan I. Khamidova

    2016-09-01

    Full Text Available Research objectives and materials: The “Shu’ab-i panjganah” is a Persian manuscript of Rashid al-Din’s works – the medieval historian who lived in Persia and worked at the Ilkhanid court at the end of the 13th – beginning of the 14th centuries. The manuscript is a largely genealogical work written on the basis of a more comprehensive historical work of Rashid al-Din – “Jami al-Tawarikh”. “Shu’ab-i panjganah” contains genealogies of the prophets of Abrahamic religions, the rulers of the Arab Caliphate until the conquest of Baghdad by the Mongols, the Chinese dynasties and rulers of the Holy Roman Empire, as well as a list of the Popes. The greatest interest for this study is spurred by the fifth part, dedicated to the Chinggisids. The article presents a part of the translation of the 2nd chapter of the manuscript. This part contains a genealogical tree of Chinggis Khan (from his ancestor Dubun bayan, but without his descendants. The results of translation and analyses of the text of the manuscript could serve to various purposes: study of Rashid al-Din’s heritage, Great Horde history, genealogical history of Chinggis Khan and his descendants. The translation of the manuscript has never been published neither partly nor fully. Research results and novelty: The genealogy of Chinggis Khan’s ancestors contained in “Shu’ab-i panjganah” mainly repeats the information from “Jami al-Tawarikh”, although additional data is also available. Comparison of “Shu’ab-i panjganah” with brief genealogical tables in “Jami al-Tawarikh” shows that, on the one hand, “Shu’ab-i panjganah” is an addition to “Jami al-Tawarikh”, and on the other hand, the tables in “Jami al-Tawarikh” is a kind of rough version of the genealogical trees contained in “Shu’ab-i panjganah”.

  11. Representative Amino Acid Side-Chain Interactions in Protein-DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems

    Czech Academy of Sciences Publication Activity Database

    Hostaš, Jiří; Jakubec, Dávid; Laskowski, R. A.; Gnanasekaran, Ramachandran; Řezáč, Jan; Vondrášek, Jiří; Hobza, Pavel

    2015-01-01

    Roč. 11, č. 9 (2015), s. 4086-4092 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : basis set limit * noncovalent interactions * interaction energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.301, year: 2015

  12. Clinical significance of combined detection of multiple serum antibodies (AsAb, EmAb, AcAb, AoAb, ToxAb) in infertile women

    International Nuclear Information System (INIS)

    Chen Jing; Jiang Li; Lu Ya

    2005-01-01

    Objective: To determine the clinical significance of combined detection of multiple serum antibodies in infertile women. Methods; Serum multiple antibodies were examined in 120 infertile women, including 88 failed to get pregnancy and 32 with repeated spontaneous abortion. The antibodies tested were: (1) anti-sperm antibody (AsAb) (2) endometrial antibody (EmAb) (3) anti-cardiophospholipid antibody (AcAb) (4) Anti-ovarian antibody (AoAb) and Toxoplasmosis antibody (ToxAb). Results: In 48 of the infertile women, none of the five antibodies were positive (40% of 120). The rest were: one antibody positive--38/120 or 31.6%; two antibodies positive--31/120 or 25.83%, three and four antibodies positive--4/120 or 3.33%. None of the women were positive with all five antibodies. Conclusion: Immune factor was the chief cause of infertility in women. (authors)

  13. Ab initio vel ex eventu

    Science.gov (United States)

    Thiessen, P. A.; Treder, H.-J.

    Der gegenwärtige Stand der physikalischen Erkenntnis, in Sonderheit die Atomistik und die Quantentheorie, ermöglicht (in wohldefinierten Energie-Bereichen) eine ab initio-Berechnung aller physikalischen und chemischen Prozesse und Strukturen. Die Schrödinger-Gleichung erlaubt zusammen mit den Prinzipien der Quantenstatistik (Pauli-Prinzip) aus dem Planckschen Wirkungsquantum h und den atomischen Konstanten die Berechnung aller Energieumsätze, Zeitabläufe etc., die insbesondere die chemische Physik bestimmen. Die Rechenresultate gelten auch quantitativ bis auf die unvermeidliche Stochastik.Die ab initio-Berechnungen korrespondieren einerseits und sind andererseits komplementär zu den auf den Methoden der theoretischen Chemie und der klassischen Thermodynamik beruhenden Ergebnissen ex eventu. Die theoretische Behandlung ab initio führt zu mathematischen Experimenten, die die Laboratoriums-Experimente ergänzen oder auch substituieren.Translated AbstractAb initio vel ex eventuThe present state of physical knowledge, in peculiar atomistic and quantum theory, makes an ab initio calculation of all physical and chemical processes and structures possible (in well defined reaches of energy). The Schrödinger equation together with the principles of quantum statistics (Pauli principle) permits from the Planck and atomistic constants to calculate all exchanges of energy, courses of time, etc. which govern chemical physics. The calculated results are valid even quantitatively apart from the unavoidable stochastics.These ab initio calculations on the one hand correspond and are on the other complimentary to results ex eventu based on the methods of theoretical chemistry and classical thermodynamics. Theoretical treatment ab initio leads to mathematical experiments which add to or even substitute experiments in the laboratory.

  14. Ultra-Low Voltage Class AB Switched Current Memory Cell

    DEFF Research Database (Denmark)

    Igor, Mucha

    1996-01-01

    This paper presents the theoretical basis for the design of class AB switched current memory cells employing floating-gate MOS transistors, suitable for ultra-low-voltage applications. To support the theoretical assumptions circuits based on these cells were designed using a CMOS process with thr......This paper presents the theoretical basis for the design of class AB switched current memory cells employing floating-gate MOS transistors, suitable for ultra-low-voltage applications. To support the theoretical assumptions circuits based on these cells were designed using a CMOS process...... with threshold voltages of 0.9V. Both hand calculations and PSPICE simulations showed that the cells designed allowed a maximum signal range better than +/-13 micoamp, with a supply voltage down to 1V and a quiescent bias current of 1 microamp, resulting in a very high current efficiency and effective power...

  15. Extraction of Proteins with ABS

    NARCIS (Netherlands)

    Desai, R.K.; Streefland, M.; Wijffels, R.H.; Eppink, M.H.M.

    2016-01-01

    Over the past years, there has been an increasing trend in research on the extraction and purification of proteins using aqueous biphasic systems (ABS) formed by polymers, e.g., polyethylene glycol (PEG). In general, when dealing with protein purification processes, it is essential to maintain their

  16. Ab initio potential for solids

    DEFF Research Database (Denmark)

    Chetty, N.; Stokbro, Kurt; Jacobsen, Karsten Wedel

    1992-01-01

    . At the most approximate level, the theory is equivalent to the usual effective-medium theory. At all levels of approximation, every term in the total-energy expression is calculated ab initio, that is, without any fitting to experiment or to other calculations. Every step in the approximation procedure can...

  17. Ab-initio ZORA calculations

    NARCIS (Netherlands)

    Faas, S.; Snijders, Jaap; van Lenthe, J.H.; HernandezLaguna, A; Maruani, J; McWeeny, R; Wilson, S

    2000-01-01

    In this paper we present the first application of the ZORA (Zeroth Order Regular Approximation of the Dirac Fock equation) formalism in Ab Initio electronic structure calculations. The ZORA method, which has been tested previously in the context of Density Functional Theory, has been implemented in

  18. GAUSSIAN 76: an ab initio molecular orbital program

    International Nuclear Information System (INIS)

    Binkley, J.S.; Whiteside, R.; Hariharan, P.C.; Seeger, R.; Hehre, W.J.; Lathan, W.A.; Newton, M.D.; Ditchfield, R.; Pople, J.A.

    Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans

  19. Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach

    International Nuclear Information System (INIS)

    Pask, J.E.; Klein, B.M.; Fong, C.Y.; Sterne, P.A.

    1999-01-01

    We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the method is completely general and its convergence can be controlled systematically. Because the basis functions are strictly local in real space, the method allows for variable resolution in real space; produces sparse, structured matrices, enabling the effective use of iterative solution methods; and is well suited to parallel implementation. The method thus combines the significant advantages of both real-space-grid and basis-oriented approaches and so promises to be particularly well suited for large, accurate ab initio calculations. We develop the theory of our approach in detail, discuss advantages and disadvantages, and report initial results, including electronic band structures and details of the convergence of the method. copyright 1999 The American Physical Society

  20. Ab initio transport across bismuth selenide surface barriers

    KAUST Repository

    Narayan, Awadhesh; Rungger, Ivan; Droghetti, Andrea; Sanvito, Stefano

    2014-01-01

    © 2014 American Physical Society. We investigate the effect of potential barriers in the form of step edges on the scattering properties of Bi2Se3(111) topological surface states by means of large-scale ab initio transport simulations. Our results

  1. AB Levitator and Electricity Storage

    OpenAIRE

    Bolonkin, Alexander

    2007-01-01

    The author researched this new idea - support of flight by any aerial vehicles at significant altitude solely by the magnetic field of the planet. It is shown that current technology allows humans to create a light propulsion (AB engine) which does not depend on air, water or ground terrain. Simultaniosly, this revolutionary thruster is a device for the storage of electricity which is extracted and is replenished (during braking) from/into the storage with 100 percent efficiency. The relative...

  2. Ab initio simulations and neutron scattering studies of structure and dynamics in PdH

    International Nuclear Information System (INIS)

    Totolici, I.E.

    2001-07-01

    The work presented in this PhD thesis is concerned with the interpretation of the neutron scattering measurements from the palladium hydrogen system by means of ab initio electronic structure calculations. The motivation of performing such calculations was due to recent neutron scattering studies on this system that showed a strong directional dependence to the dynamical structure factor together with a complex dependence on energy. Here we attempt to describe the origin of these features by ab initio simulations of the dynamical structure factor. The method assumes an adiabatic separation of the motion of the proton and palladium atoms. The proton wave functions are calculated by a direct solution of the associated single-particle Schroedinger equation using a plane wave basis set method and a mapping of the adiabatic surface. The Fourier components of the adiabatic potential are obtained from LDA pseudopotential calculations. Using Fermi's golden rule within the Born approximation we were then able to calculate the dynamical structure factor, S(Q,ω), for exciting the proton from its ground state to various excited states as a function of the magnitude and direction of the scattering wave vector. The results are in agreement with the inelastic neutron scattering spectra and allow us to identify the origin of previous inexplicable features, in particular the strong directional dependence to the experimental data. The method was extended to investigate the expansion of the equilibrium lattice constant as a function of the H isotope when the zero-point energy of the proton/deuterium is explicitly taken into account in the relaxation process. The results we obtained predicted a bigger lattice constant for the hydride, as expected. Furthermore, other complex ab initio calculations were carried out in order to describe the origin of the large optic dispersion, seen previously in the coherent neutron scattering data. Our calculated dispersion proved to be in good

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

    Science.gov (United States)

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

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

  4. Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems

    International Nuclear Information System (INIS)

    Izquierdo, J.; Vega, A.; Balbas, L. C.; Sanchez-Portal, Daniel; Junquera, Javier; Artacho, Emilio; Soler, Jose M.; Ordejon, Pablo

    2000-01-01

    We present a theoretical study of the electronic and magnetic properties of iron systems in different environments: pure iron systems [dimer, bcc bulk, (100) surface, and free-standing iron monolayer], and low-dimensional iron systems deposited on Ag (100) surface (monoatomic linear wires, iron monolayer, planar, and three-dimensional clusters). Electronic and magnetic properties have been calculated using a recently developed total-energy first-principles method based on density-functional theory with numerical atomic orbitals as a basis set for the description of valence electrons and nonlocal pseudopotentials for the atomic core. The Kohn-Sham equations are solved self-consistently within the generalized gradient approximation for the exchange-correlation potential. Tests on the pseudopotential, the basis set, grid spacing, and k sampling are carefully performed. This technique, which has been proved to be very efficient for large nonmagnetic systems, is applied in this paper to calculate electronic and magnetic properties of different iron nanostructures. The results compare well with previous ab initio all-electron calculations and with experimental data. The method predicts the correct trends in the magnetic moments of Fe systems for a great variety of environments and requires a smaller computational effort than other ab initio methods. (c) 2000 The American Physical Society

  5. Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems

    Energy Technology Data Exchange (ETDEWEB)

    Izquierdo, J. [Departamento de Fisica Teorica, Universidad de Valladolid, E-47011 Valladolid, (Spain); Vega, A. [Departamento de Fisica Teorica, Universidad de Valladolid, E-47011 Valladolid, (Spain); Balbas, L. C. [Departamento de Fisica Teorica, Universidad de Valladolid, E-47011 Valladolid, (Spain); Sanchez-Portal, Daniel [Department of Physics and Materials Research Laboratory, University of Illinois, Urbana, Illinois 61801 (United States); Junquera, Javier [Departamento de Fisica de la Materia Condensada, C-III, and Institut Nicolas Cabrera, Universidad Autonoma de Madrid, 28049 Madrid, (Spain); Artacho, Emilio [Departamento de Fisica de la Materia Condensada, C-III, and Institut Nicolas Cabrera, Universidad Autonoma de Madrid, 28049 Madrid, (Spain); Soler, Jose M. [Department of Physics, Harvard University, Cambridge, Massachusetts 02138 (United States); Ordejon, Pablo [Institut de Ciencia de Materials de Barcelona (CSIC), Campus de la U.A.B., Bellaterra, E-08193 Barcelona, (Spain)

    2000-05-15

    We present a theoretical study of the electronic and magnetic properties of iron systems in different environments: pure iron systems [dimer, bcc bulk, (100) surface, and free-standing iron monolayer], and low-dimensional iron systems deposited on Ag (100) surface (monoatomic linear wires, iron monolayer, planar, and three-dimensional clusters). Electronic and magnetic properties have been calculated using a recently developed total-energy first-principles method based on density-functional theory with numerical atomic orbitals as a basis set for the description of valence electrons and nonlocal pseudopotentials for the atomic core. The Kohn-Sham equations are solved self-consistently within the generalized gradient approximation for the exchange-correlation potential. Tests on the pseudopotential, the basis set, grid spacing, and k sampling are carefully performed. This technique, which has been proved to be very efficient for large nonmagnetic systems, is applied in this paper to calculate electronic and magnetic properties of different iron nanostructures. The results compare well with previous ab initio all-electron calculations and with experimental data. The method predicts the correct trends in the magnetic moments of Fe systems for a great variety of environments and requires a smaller computational effort than other ab initio methods. (c) 2000 The American Physical Society.

  6. AP calculus AB/BC

    CERN Document Server

    Schwartz, Stu

    2013-01-01

    All Access for the AP® Calculus AB & BC Exams Book + Web + Mobile Everything you need to prepare for the Advanced Placement® exam, in a study system built around you! There are many different ways to prepare for an Advanced Placement® exam. What's best for you depends on how much time you have to study and how comfortable you are with the subject matter. To score your highest, you need a system that can be customized to fit you: your schedule, your learning style, and your current level of knowledge. This book, and the free online tools that come with it, will help you personalize your AP® Cal

  7. Ab initio study of the diatomic fluorides FeF, CoF, NiF, and CuF.

    Science.gov (United States)

    Koukounas, Constantine; Mavridis, Aristides

    2008-11-06

    The late-3d transition-metal diatomic fluorides MF = FeF, CoF, NiF, and CuF have been studied using variational multireference (MRCI) and coupled-cluster [RCCSD(T)] methods, combined with large to very large basis sets. We examined a total of 35 (2S+1)|Lambda| states, constructing as well 29 full potential energy curves through the MRCI method. All examined states are ionic, diabatically correlating to M(+)+F(-)((1)S). Notwithstanding the "eccentric" character of the 3d transition metals and the difficulties to accurately be described with all-electron ab initio methods, our results are, in general, in very good agreement with available experimental numbers.

  8. Phonocatalysis. An ab initio simulation experiment

    Directory of Open Access Journals (Sweden)

    Kwangnam Kim

    2016-06-01

    Full Text Available Using simulations, we postulate and show that heterocatalysis on large-bandgap semiconductors can be controlled by substrate phonons, i.e., phonocatalysis. With ab initio calculations, including molecular dynamic simulations, the chemisorbed dissociation of XeF6 on h-BN surface leads to formation of XeF4 and two surface F/h-BN bonds. The reaction pathway and energies are evaluated, and the sorption and reaction emitted/absorbed phonons are identified through spectral analysis of the surface atomic motion. Due to large bandgap, the atomic vibration (phonon energy transfer channels dominate and among them is the match between the F/h-BN covalent bond stretching and the optical phonons. We show that the chemisorbed dissociation (the pathway activation ascent requires absorption of large-energy optical phonons. Then using progressively heavier isotopes of B and N atoms, we show that limiting these high-energy optical phonons inhibits the chemisorbed dissociation, i.e., controllable phonocatalysis.

  9. Cell Culture Systems To Study Human Herpesvirus 6A/B Chromosomal Integration.

    Science.gov (United States)

    Gravel, Annie; Dubuc, Isabelle; Wallaschek, Nina; Gilbert-Girard, Shella; Collin, Vanessa; Hall-Sedlak, Ruth; Jerome, Keith R; Mori, Yasuko; Carbonneau, Julie; Boivin, Guy; Kaufer, Benedikt B; Flamand, Louis

    2017-07-15

    Human herpesviruses 6A/B (HHV-6A/B) can integrate their viral genomes in the telomeres of human chromosomes. The viral and cellular factors contributing to HHV-6A/B integration remain largely unknown, mostly due to the lack of efficient and reproducible cell culture models to study HHV-6A/B integration. In this study, we characterized the HHV-6A/B integration efficiencies in several human cell lines using two different approaches. First, after a short-term infection (5 h), cells were processed for single-cell cloning and analyzed for chromosomally integrated HHV-6A/B (ciHHV-6A/B). Second, cells were infected with HHV-6A/B and allowed to grow in bulk for 4 weeks or longer and then analyzed for the presence of ciHHV-6. Using quantitative PCR (qPCR), droplet digital PCR, and fluorescent in situ hybridization, we could demonstrate that HHV-6A/B integrated in most human cell lines tested, including telomerase-positive (HeLa, MCF-7, HCT-116, and HEK293T) and telomerase-negative cell lines (U2OS and GM847). Our results also indicate that inhibition of DNA replication, using phosphonoacetic acid, did not affect HHV-6A/B integration. Certain clones harboring ciHHV-6A/B spontaneously express viral genes and proteins. Treatment of cells with phorbol ester or histone deacetylase inhibitors triggered the expression of many viral genes, including U39 , U90 , and U100 , without the production of infectious virus, suggesting that the tested stimuli were not sufficient to trigger full reactivation. In summary, both integration models yielded comparable results and should enable the identification of viral and cellular factors contributing to HHV-6A/B integration and the screening of drugs influencing viral gene expression, as well as the release of infectious HHV-6A/B from the integrated state. IMPORTANCE The analysis and understanding of HHV-6A/B genome integration into host DNA is currently limited due to the lack of reproducible and efficient viral integration systems. In the

  10. Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions

    International Nuclear Information System (INIS)

    Wang, Yimin; Bowman, Joel M.; Kamarchik, Eugene

    2016-01-01

    We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na + H 2 O, F − H 2 O, and Cl − H 2 O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H 2 O potentials are permutationally invariant fits to roughly 20 000 coupled cluster CCSD(T) energies (awCVTZ basis for Na + and aVTZ basis for Cl − and F − ), over a large range of distances and H 2 O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.

  11. Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yimin, E-mail: yimin.wang@emory.edu; Bowman, Joel M., E-mail: jmbowma@emory.edu [Department of Chemistry, Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States); Kamarchik, Eugene, E-mail: eugene.kamarchik@gmail.com [Quantum Pomegranate, LLC, 2604 Kings Lake Court NE, Atlanta, Georgia 30345 (United States)

    2016-03-21

    We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na{sup +}H{sub 2}O, F{sup −}H{sub 2}O, and Cl{sup −}H{sub 2}O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H{sub 2}O potentials are permutationally invariant fits to roughly 20 000 coupled cluster CCSD(T) energies (awCVTZ basis for Na{sup +} and aVTZ basis for Cl{sup −} and F{sup −}), over a large range of distances and H{sub 2}O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.

  12. Multiple time step integrators in ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Luehr, Nathan; Martínez, Todd J.; Markland, Thomas E.

    2014-01-01

    Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy

  13. Homology of ab1 and ab3 monoclonal antibodies that neutralize Semliki Forest virus

    NARCIS (Netherlands)

    Fernandez, IM; Bos, NA; Harmsen, M; Verheul, AFM; Snippe, H; Kraaijeveld, CA

    2001-01-01

    A noninternal image monoclonal antiidiotypic antibody (ab2 mAb), designated 1,13A321, that had proved its efficacy as vaccine against infection with Semliki Forest virus (SFV) in BALB/c mice, was used as immunogen to generate a panel of SFV-neutralizing monoclonal anti-anti-idiotypic antibodies (ab3

  14. Solvent (acetone-butanol: ab) production

    Science.gov (United States)

    This article describes production of butanol [acetone-butanol-ethanol, (also called AB or ABE or solvent)] by fermentation using both traditional and current technologies. AB production from agricultural commodities, such as corn and molasses, was an important historical fermentation. Unfortunately,...

  15. Cationization increases brain distribution of an amyloid-beta protofibril selective F(ab')2 fragment

    OpenAIRE

    Syvänen, Stina; Edén, Desireé; Sehlin, Dag

    2017-01-01

    Antibodies and fragments thereof are, because of high selectivity for their targets, considered as potential therapeutics and biomarkers for several neurological disorders. However, due to their large molecular size, antibodies/fragments do not easily penetrate into the brain. The aim of the present study was to improve the brain distribution via adsorptive-mediated transcytosis of an amyloid-beta (A beta) protofibril selective F(ab')2 fragment (F(ab')2-h158). F(ab')2-h158 was cationized to d...

  16. Perspective: Ab initio force field methods derived from quantum mechanics

    Science.gov (United States)

    Xu, Peng; Guidez, Emilie B.; Bertoni, Colleen; Gordon, Mark S.

    2018-03-01

    It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.

  17. Ab initio calculation atomics ground state wave function for interactions Ion- Atom

    International Nuclear Information System (INIS)

    Shojaee, F.; Bolori zadeh, M. A.

    2007-01-01

    Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.

  18. Genetic basis of Bartter syndrome in Korea.

    Science.gov (United States)

    Lee, Beom Hee; Cho, Hee Yeon; Lee, HyunKyung; Han, Kyoung Hee; Kang, Hee Gyung; Ha, Il Soo; Lee, Joo Hoon; Park, Young Seo; Shin, Jae Il; Lee, Dae-Yeol; Kim, Su-Yung; Choi, Yong; Cheong, Hae Il

    2012-04-01

    Bartter syndrome (BS) is clinically classified into antenatal or neonatal BS (aBS) and classic BS (cBS) as well as five subtypes based on the underlying mutant gene; SLC12A1 (BS I), KCNJ1 (BS II), CLCNKB (BS III), BSND (BS IV) and CASR (BS V). Clinico-genetic features of a nationwide cohort of 26 Korean children with BS were investigated. The clinical diagnosis was aBS in 8 (30.8%), cBS in 15 (57.7%) and mixed Bartter-Gitelman phenotype in 3 cases (11.5%). Five of eight patients with aBS and all 18 patients with either cBS or mixed Bartter-Gitelman phenotype had CLCNKB mutations. Among the 23 patients (46 alleles) with CLCNKB mutations, p.W610X and large deletions were detected in 25 (54.3%) and 10 (21.7%) alleles, respectively. There was no genotype-phenotype correlation in patients with CLCNKB mutations. Twenty-three (88.5%) of the 26 BS patients involved in this study had CLCNKB mutations. The p.W610X mutation and large deletion were two common types of mutations in CLCNKB. The clinical manifestations of BS III were heterogeneous without a genotype-phenotype correlation, typically manifesting cBS phenotype but also aBS or mixed Bartter-Gitelman phenotypes. The molecular diagnostic steps for patients with BS in our population should be designed taking these peculiar genotype distributions into consideration, and a new more clinically relevant classification including BS and Gitelman syndrome is required.

  19. Collective rotation from ab initio theory

    International Nuclear Information System (INIS)

    Caprio, M.A.; Maris, P.; Vary, J.P.; Smith, R.

    2015-01-01

    Through ab initio approaches in nuclear theory, we may now seek to quantitatively understand the wealth of nuclear collective phenomena starting from the underlying internucleon interactions. No-core configuration interaction (NCCI) calculations for p-shell nuclei give rise to rotational bands, as evidenced by rotational patterns for excitation energies, electromagnetic moments and electromagnetic transitions. In this review, NCCI calculations of 7–9 Be are used to illustrate and explore ab initio rotational structure, and the resulting predictions for rotational band properties are compared with experiment. We highlight the robustness of ab initio rotational predictions across different choices for the internucleon interaction. (author)

  20. AP calculus AB & BC crash course

    CERN Document Server

    Rosebush, J

    2012-01-01

    AP Calculus AB & BC Crash Course - Gets You a Higher Advanced Placement Score in Less Time Crash Course is perfect for the time-crunched student, the last-minute studier, or anyone who wants a refresher on the subject. AP Calculus AB & BC Crash Course gives you: Targeted, Focused Review - Study Only What You Need to Know Crash Course is based on an in-depth analysis of the AP Calculus AB & BC course description outline and actual AP test questions. It covers only the information tested on the exams, so you can make the most of your valuable study time. Written by experienced math teachers, our

  1. Molecular structure and interactions of nucleic acid components in nanoparticles: ab initio calculations

    International Nuclear Information System (INIS)

    Rubin, Yu.V.; Belous, L.F.

    2012-01-01

    Self-associates of nucleic acid components (stacking trimers and tetramers of the base pairs of nucleic acids) and short fragments of nucleic acids are nanoparticles (linear sizes of these particles are more than 10 A). Modern quantum-mechanical methods and softwares allow one to perform ab initio calculations of the systems consisting of 150-200 atoms with enough large basis sets (for example, 6-31G * ). The aim of this work is to reveal the peculiarities of molecular and electronic structures, as well as the energy features of nanoparticles of nucleic acid components. We had carried out ab initio calculations of the molecular structure and interactions in the stacking dimer, trimer, and tetramer of nucleic base pairs and in the stacking (TpG)(ApC) dimer and (TpGpC) (ApCpG) trimer of nucleotides, which are small DNA fragments. The performed calculations of molecular structures of dimers and trimers of nucleotide pairs showed that the interplanar distance in the structures studied is equal to 3.2 A on average, and the helical angle in a trimer is approximately equal to 30 o : The distance between phosphor atoms in neighboring chains is 13.1 A. For dimers and trimers under study, we calculated the horizontal interaction energies. The analysis of interplanar distances and angles between nucleic bases and their pairs in the calculated short oligomers of nucleic acid base pairs (stacking dimer, trimer, and tetramer) has been carried out. Studies of interactions in the calculated short oligomers showed a considerable role of the cross interaction in the stabilization of the structures. The contribution of cross interactions to the horizontal interactions grows with the length of an oligomer. Nanoparticle components get electric charges in nanoparticles. Longwave low-intensity bands can appear in the electron spectra of nanoparticles.

  2. Spectral monitoring of AB Aur

    Science.gov (United States)

    Rodríguez Díaz, L. F.; Oostra, B.

    2017-07-01

    The Astronomical Observatory of the Universidad de los Andes in Bogotá, Colombia, did a spectral monitoring during 2014 and 2015 to AB Aurigae, the brightest Herbig Ae/be star in the northern hemisphere. The aim of this project is applying spectral techniques, in order to identify specific features that could help us not only to understand how this star is forming, but also to establish a pattern to explain general star formation processes. We have recorded 19 legible spectra with a resolving power of R = 11,0000, using a 40 cm Meade telescope with an eShel spectrograph, coupled by a 50-micron optical fiber. We looked for the prominent absorption lines, the Sodium doublet at 5890Å and 5896Å, respectively and Magnesium II at 4481Å; to measure radial velocities of the star, but, we did not find a constant value. Instead, it ranges from 15 km/s to 32 km/s. This variability could be explained by means of an oscillation or pulsation of the external layers of the star. Other variabilities are observed in some emission lines: Hα, Hβ, He I at 5876Å and Fe II at 5018Å. It seems this phenomenon could be typical in stars that are forming and have a circumstellar disk around themselves. This variability is associated with the nonhomogeneous surface of the star and the interaction that it has with its disk. Results of this interaction could be seen also in the stellar wind ejected by the star. More data are required in order to look for a possible period in the changes of radial velocity of the star, the same for the variability of He I and Fe II, and phenomena present in Hα. We plan to take new data in January of 2017.

  3. Ab initio thermochemistry using optimal-balance models with isodesmic corrections: The ATOMIC protocol

    Science.gov (United States)

    Bakowies, Dirk

    2009-04-01

    A theoretical composite approach, termed ATOMIC for Ab initio Thermochemistry using Optimal-balance Models with Isodesmic Corrections, is introduced for the calculation of molecular atomization energies and enthalpies of formation. Care is taken to achieve optimal balance in accuracy and cost between the various components contributing to high-level estimates of the fully correlated energy at the infinite-basis-set limit. To this end, the energy at the coupled-cluster level of theory including single, double, and quasiperturbational triple excitations is decomposed into Hartree-Fock, low-order correlation (MP2, CCSD), and connected-triples contributions and into valence-shell and core contributions. Statistical analyses for 73 representative neutral closed-shell molecules containing hydrogen and at least three first-row atoms (CNOF) are used to devise basis-set and extrapolation requirements for each of the eight components to maintain a given level of accuracy. Pople's concept of bond-separation reactions is implemented in an ab initio framework, providing for a complete set of high-level precomputed isodesmic corrections which can be used for any molecule for which a valence structure can be drawn. Use of these corrections is shown to lower basis-set requirements dramatically for each of the eight components of the composite model. A hierarchy of three levels is suggested for isodesmically corrected composite models which reproduce atomization energies at the reference level of theory to within 0.1 kcal/mol (A), 0.3 kcal/mol (B), and 1 kcal/mol (C). Large-scale statistical analysis shows that corrections beyond the CCSD(T) reference level of theory, including coupled-cluster theory with fully relaxed connected triple and quadruple excitations, first-order relativistic and diagonal Born-Oppenheimer corrections can normally be dealt with using a greatly simplified model that assumes thermoneutral bond-separation reactions and that reduces the estimate of these

  4. Safety Basis Report

    International Nuclear Information System (INIS)

    R.J. Garrett

    2002-01-01

    As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities

  5. Safety Basis Report

    Energy Technology Data Exchange (ETDEWEB)

    R.J. Garrett

    2002-01-14

    As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities.

  6. Structural basis for the antibody neutralization of Herpes simplex virus

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Cheng-Chung; Lin, Li-Ling [Academia Sinica, Taipei 115, Taiwan (China); Academia Sinica, Taipei 115, Taiwan (China); Chan, Woan-Eng [Development Center for Biotechnology, New Taipei City 221, Taiwan (China); Ko, Tzu-Ping [Academia Sinica, Taipei 115, Taiwan (China); Academia Sinica, Taipei 115, Taiwan (China); Lai, Jiann-Shiun [Development Center for Biotechnology, New Taipei City 221, Taiwan (China); Ministry of Economic Affairs, Taipei 100, Taiwan (China); Wang, Andrew H.-J., E-mail: ahjwang@gate.sinica.edu.tw [Academia Sinica, Taipei 115, Taiwan (China); Academia Sinica, Taipei 115, Taiwan (China); Taipei Medical University, Taipei 110, Taiwan (China)

    2013-10-01

    The gD–E317-Fab complex crystal revealed the conformational epitope of human mAb E317 on HSV gD, providing a molecular basis for understanding the viral neutralization mechanism. Glycoprotein D (gD) of Herpes simplex virus (HSV) binds to a host cell surface receptor, which is required to trigger membrane fusion for virion entry into the host cell. gD has become a validated anti-HSV target for therapeutic antibody development. The highly inhibitory human monoclonal antibody E317 (mAb E317) was previously raised against HSV gD for viral neutralization. To understand the structural basis of antibody neutralization, crystals of the gD ectodomain bound to the E317 Fab domain were obtained. The structure of the complex reveals that E317 interacts with gD mainly through the heavy chain, which covers a large area for epitope recognition on gD, with a flexible N-terminal and C-terminal conformation. The epitope core structure maps to the external surface of gD, corresponding to the binding sites of two receptors, herpesvirus entry mediator (HVEM) and nectin-1, which mediate HSV infection. E317 directly recognizes the gD–nectin-1 interface and occludes the HVEM contact site of gD to block its binding to either receptor. The binding of E317 to gD also prohibits the formation of the N-terminal hairpin of gD for HVEM recognition. The major E317-binding site on gD overlaps with either the nectin-1-binding residues or the neutralizing antigenic sites identified thus far (Tyr38, Asp215, Arg222 and Phe223). The epitopes of gD for E317 binding are highly conserved between two types of human herpesvirus (HSV-1 and HSV-2). This study enables the virus-neutralizing epitopes to be correlated with the receptor-binding regions. The results further strengthen the previously demonstrated therapeutic and diagnostic potential of the E317 antibody.

  7. Ab initio study of H + + H 2 collisions: Elastic/inelastic and charge transfer processes

    Science.gov (United States)

    Saieswari, A.; Kumar, Sanjay

    2007-12-01

    An ab initio full configuration interaction study has been undertaken to obtain the global potential energy surfaces for the ground and the first excited electronic state of the H + + H 2 system employing Dunning's cc-pVQZ basis set. Using the ab initio approach the corresponding quasi-diabatic potential energy surfaces and coupling potentials have been obtained. A time-independent quantum mechanical study has been also undertaken for both the inelastic and charge transfer processes at the experimental collision energy Ec.m. = 20.0 eV and the preliminary results show better agreement with the experimental data as compared to the earlier available theoretical studies.

  8. Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent

    Science.gov (United States)

    Bryce, Richard A.; Vincent, Mark A.; Malcolm, Nathaniel O. J.; Hillier, Ian H.; Burton, Neil A.

    1998-08-01

    A new hybrid quantum mechanical/molecular mechanical model of solvation is developed and used to describe the structure and dynamics of small fluoride/water clusters, using an ab initio wave function to model the ion and a fluctuating charge potential to model the waters. Appropriate parameters for the water-water and fluoride-water interactions are derived, with the fluoride anion being described by density functional theory and a large Gaussian basis. The role of solvent polarization in determining the structure and energetics of F(H2O)4- clusters is investigated, predicting a slightly greater stability of the interior compared to the surface structure, in agreement with ab initio studies. An extended Lagrangian treatment of the polarizable water, in which the water atomic charges fluctuate dynamically, is used to study the dynamics of F(H2O)4- cluster. A simulation using a fixed solvent charge distribution indicates principally interior, solvated states for the cluster. However, a preponderance of trisolvated configurations is observed using the polarizable model at 300 K, which involves only three direct fluoride-water hydrogen bonds. Ab initio calculations confirm this trisolvated species as a thermally accessible state at room temperature, in addition to the tetrasolvated interior and surface structures. Extension of this polarizable water model to fluoride clusters with five and six waters gave less satisfactory agreement with experimental energies and with ab initio geometries. However, our results do suggest that a quantitative model of solvent polarization is fundamental for an accurate understanding of the properties of anionic water clusters.

  9. Cooperative effects in spherical spasers: Ab initio analytical model

    Science.gov (United States)

    Bordo, V. G.

    2017-06-01

    A fully analytical semiclassical theory of cooperative optical processes which occur in an ensemble of molecules embedded in a spherical core-shell nanoparticle is developed from first principles. Both the plasmonic Dicke effect and spaser generation are investigated for the designs in which a shell/core contains an arbitrarily large number of active molecules in the vicinity of a metallic core/shell. An essential aspect of the theory is an ab initio account of the feedback from the core/shell boundaries which significantly modifies the molecular dynamics. The theory provides rigorous, albeit simple and physically transparent, criteria for both plasmonic superradiance and surface plasmon generation.

  10. Ab initio molecular dynamics in a finite homogeneous electric field.

    Science.gov (United States)

    Umari, P; Pasquarello, Alfredo

    2002-10-07

    We treat homogeneous electric fields within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method is demonstrated in the case of bulk MgO for the Born effective charges, and the high- and low-frequency dielectric constants. We evaluate the static dielectric constant by performing a damped molecular dynamics in an electric field and avoiding the calculation of the dynamical matrix. Application of this method to vitreous silica shows good agreement with experiment and illustrates its potential for systems of large size.

  11. Theoretical basis for dosimetry

    International Nuclear Information System (INIS)

    Carlsson, G.A.

    1985-01-01

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

  12. Clinical significance of determination of serum leptin and AsAb, EmAb levels in infertile women

    International Nuclear Information System (INIS)

    Luo Jian; Zhou Minglian; Sun Gang; He Haoming

    2010-01-01

    Objective: To study the clinical significance of determination of serum leptin, AsAb, and EmAb levels in infertile women. Methods: Serum leptin (with RIA) and AsAb, EmAb (with ELISA) levels were detected in 32 infertile women and 35 controls. Results: Serum leptin levels in infertile women were significantly lower than those in controls (P<0.01). Serum AsAb and EmAb were both positive in 25 of the 32 infertile women (78.1%) and EmAb (one of two Abs) was positive in the rest 7 women (21.9%). These positive rates were also significantly higher than the respective ones in the controls (both P<0.01). Conclusion: Lower serum leptin level with highly positive AsAb and EmAb might be the chief cause of infertility in women. (authors)

  13. From BASIS to MIRACLES

    DEFF Research Database (Denmark)

    Tsapatsaris, Nikolaos; Willendrup, Peter Kjær; E. Lechner, Ruep

    2015-01-01

    Results based on virtual instrument models for the first high-flux, high-resolution, spallation based, backscattering spectrometer, BASIS are presented in this paper. These were verified using the Monte Carlo instrument simulation packages McStas and VITESS. Excellent agreement of the neutron count...... are pivotal to the conceptual design of the next generation backscattering spectrometer, MIRACLES at the European Spallation Source....

  14. Ab initio model of porous periclase

    International Nuclear Information System (INIS)

    Drummond, Neil D.; Swift, Damian C.; Ackland, Graeme J.

    2004-01-01

    A two-phase equilibrium equation of state (EOS) for periclase (MgO) was constructed using ab initio quantum mechanics, including a rigorous calculation of quasiharmonic phonon modes. Much of the shock wave data reported for periclase is on porous material. We compared the theoretical EOS with porous data using a simple 'snowplough' treatment and also a model using finite equilibration rates suitable for continuum mechanics simulations. (This model has been applied previously to various heterogeneous explosives as well as other porous materials.) The results were consistent and matched the data well at pressures above the regime affected by strength - and ramp-wave formation - during compaction. Ab initio predictions of the response of porous material have been cited recently as a novel and advanced capability; we feel that this is a fairly routine extension to established ab initio techniques

  15. Ab initio valence calculations in chemistry

    CERN Document Server

    Cook, D B

    1974-01-01

    Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

  16. Ab Initio Symmetry-Adapted No-Core Shell Model

    International Nuclear Information System (INIS)

    Draayer, J P; Dytrych, T; Launey, K D

    2011-01-01

    A multi-shell extension of the Elliott SU(3) model, the SU(3) symmetry-adapted version of the no-core shell model (SA-NCSM), is described. The significance of this SA-NCSM emerges from the physical relevance of its SU(3)-coupled basis, which – while it naturally manages center-of-mass spuriosity – provides a microscopic description of nuclei in terms of mixed shape configurations. Since typically configurations of maximum spatial deformation dominate, only a small part of the model space suffices to reproduce the low-energy nuclear dynamics and hence, offers an effective symmetry-guided framework for winnowing of model space. This is based on our recent findings of low-spin and high-deformation dominance in realistic NCSM results and, in turn, holds promise to significantly enhance the reach of ab initio shell models.

  17. ``Phantom'' Modes in Ab Initio Tunneling Calculations: Implications for Theoretical Materials Optimization, Tunneling, and Transport

    Science.gov (United States)

    Barabash, Sergey V.; Pramanik, Dipankar

    2015-03-01

    Development of low-leakage dielectrics for semiconductor industry, together with many other areas of academic and industrial research, increasingly rely upon ab initio tunneling and transport calculations. Complex band structure (CBS) is a powerful formalism to establish the nature of tunneling modes, providing both a deeper understanding and a guided optimization of materials, with practical applications ranging from screening candidate dielectrics for lowest ``ultimate leakage'' to identifying charge-neutrality levels and Fermi level pinning. We demonstrate that CBS is prone to a particular type of spurious ``phantom'' solution, previously deemed true but irrelevant because of a very fast decay. We demonstrate that (i) in complex materials, phantom modes may exhibit very slow decay (appearing as leading tunneling terms implying qualitative and huge quantitative errors), (ii) the phantom modes are spurious, (iii) unlike the pseudopotential ``ghost'' states, phantoms are an apparently unavoidable artifact of large numerical basis sets, (iv) a presumed increase in computational accuracy increases the number of phantoms, effectively corrupting the CBS results despite the higher accuracy achieved in resolving the true CBS modes and the real band structure, and (v) the phantom modes cannot be easily separated from the true CBS modes. We discuss implications for direct transport calculations. The strategy for dealing with the phantom states is discussed in the context of optimizing high-quality high- κ dielectric materials for decreased tunneling leakage.

  18. Development of process technology for large-area thin-film solar modules based on compound semiconductors. Final report; Entwicklung der technologischen Grundlagen fuer grosse Photovoltaikmodule auf Basis von Duennschicht-Verbindungshalbleitern. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    Maurus, H.; Lechner, P.; Geyer, R.; Ruebel, H.; Schade, H.; Psyk, W.; Frammelsberger, W.; Berthold, W.; Eichner, C.; Heckel, E.; Huber, R.; Labudde-Eibl, H.; Raith, S.; Schenk, B.; Ullrich, H.

    1998-06-01

    A cooperative effort of the Center for Solar Energy and Hydrogen Research (ZSW) and Phototronics Solartechnik GmbH (PST) aimed at the transfer of highly efficient solar cells developed on a laboratory scale, to large-area thin-film solar modules suitable for production. This work was based on research and development at the Institute for Physical Electronics (IPE) of Stuttgart University and ZSW on one hand, and on the know-how of PST in regard to large-area module fabrication on the other hand. The various thin-film layers of the cells and modules comprize molybdenum as rear contact, copper-indium(gallium)-diselenide (CIGS) as absorber material, the combination of cadmium sulphide (CdS) and ZnO as window layer. To produce these layers on large areas (30x30 cm{sup 2}), equipment was constructed and procedures were developed. Monolithic series connection of cells, used in other thin-film technologies, was studied and optimized by suitable patterning procedures, such as laser-scribing, mechanical scribing or lift-off techniques. Central to the PST efforts was the large-area deposition of Mo followed by patterning for the monolithic series connection, and furthermore important contributions in regard to the ZnO window layer as well as aspects of the module technology. The latter include film removal along the module edges, contacting and cable attachment, lamination, module measurements and temperature/humidity tests. The main goal, namely the basic development of equipment and procedures to fabricate large-area (30x30 cm{sup 2}) modules with an efficiency of 10-12%, was reached (best module with 11.7% efficiency referenced to the aperature area). (orig.) [Deutsch] Um die im Labormassstab entwickelten hocheffizienten Solarzellen in industriell relevante grossflaechige Duennschichtmodule umzusetzen, arbeiteten das Zentrum fuer Sonnenenergie- und Wasserstoff-Forschung (ZSW) Baden-Wuerttemberg und die Phototronics Solartechnik GmbH (PST) zusammen. Ausgangsbasis waren

  19. Diode laser surgery. Ab interno and ab externo versus conventional surgery in rabbits.

    Science.gov (United States)

    Karp, C L; Higginbotham, E J; Edward, D P; Musch, D C

    1993-10-01

    Fibroblastic proliferation of subconjunctival tissues remains a primary mechanism of failure in filtration surgery. Minimizing the surgical manipulation of episcleral tissues may reduce scarring. Laser sclerostomy surgery involves minimal tissue dissection, and is gaining attention as a method of potentially improving filter duration in high-risk cases. Twenty-five New Zealand rabbits underwent filtration surgery in one eye, and the fellow eye remained as the unoperated control. Ten rabbits underwent ab externo diode laser sclerostomy surgery, ten underwent ab interno diode sclerostomy surgery, and five had posterior sclerostomy procedures. Filtration failure was defined as a less-than-4-mmHg intraocular pressure (IOP) difference between the operative and control eyes. The mean time to failure for the ab externo, ab interno, and conventional posterior sclerostomy techniques measured 17.4 +/- 11.5, 13.1 +/- 6.7, and 6.0 +/- 3.1 days, respectively. In a comparison of the laser-treated groups with the conventional procedure, the time to failure was significantly longer (P = 0.02) for the ab externo filter. The mean ab interno sclerostomy duration was longer than the posterior lip procedure, but this difference was not statistically significant (P = 0.15). The overall level of IOP reduction was similar in the three groups. These data suggest that diode laser sclerostomy is a feasible technique in rabbits, and the ab externo approach resulted in longer filter duration than the conventional posterior lip procedure in this model.

  20. H3+: Ab initio calculation of the vibration spectrum

    International Nuclear Information System (INIS)

    Carney, G.D.; Porter, R.N.

    1976-01-01

    The vibration spectrum of H 3 + is calculated from the representation of a previously reported [J. Chem Phys. 60, 4251 (1974)] ab initio potential-energy surface in a fifth degree Simons--Parr--Finlan (SPF) expansion. Morse- and harmonic-oscillator basis functions are used to describe the motions of the three oscillators and the Harris--Engerholm--Gwinn quadrature technique is used to obtain matrix elements of the Hamiltonian in the basis of vibrational configurations. Our variational method is thus analogous to configuration--interaction calculations for electronic states. The ground state is found to have a zero-point energy of 4345 cm -1 and a vibrationally averaged geometry of R 1 =R 2 =0.91396 A, theta=60.0012degree, where theta is the angle between the two equivalent bonds. The transition frequencies for the E and A 1 fundamentals are nu-bar/sub E/=2516 cm -1 and nu-bar/sub A/=3185 cm -1 and those for the corresponding first overtones of the bending mode are 2nu-bar/sub E/=5004 +- 4 cm -1 and 2nu-bar/sub A/=4799 cm -1 . The first overtone of the breathing mode is 6264 cm -1 . The first-excited A 1 vibration state is metastable with a dipole--radiation lifetime of 3 sec. Transition frequencies, Einstein coefficients, and lifetimes are reported for a total of 21 transitions. Analysis of results for Dunham number and normal-coordinate expansions in comparison with those for SPF expansion show the latter to be superior for ab initio vibrational calculations. A scheme for possible direct measurement of the fundamental A 1 and E vibrational bands is suggested

  1. Design basis 2

    Energy Technology Data Exchange (ETDEWEB)

    Larsen, G.; Soerensen, P. [Risoe National Lab., Roskilde (Denmark)

    1996-09-01

    Design Basis Program 2 (DBP2) is comprehensive fully coupled code which has the capability to operate in the time domain as well as in the frequency domain. The code was developed during the period 1991-93 and succeed Design Basis 1, which is a one-blade model presuming stiff tower, transmission system and hub. The package is designed for use on a personal computer and offers a user-friendly environment based on menu-driven editing and control facilities, and with graphics used extensively for the data presentation. Moreover in-data as well as results are dumped on files in Ascii-format. The input data is organized in a in-data base with a structure that easily allows for arbitrary combinations of defined structural components and load cases. (au)

  2. Training in AB Department 2004/2005

    CERN Document Server

    Schinzel, Josi; CERN. Geneva. AB Department

    2006-01-01

    This note provides an overview of the training attended by members of the AB Department during the years 2004 and 2005, giving a break-down of the different courses and costs as well as training directions. It describes the organisation of training in the department, and evolution in training directions and planning.

  3. Ab Initio molecular dynamics with excited electrons

    NARCIS (Netherlands)

    Alavi, A.; Kohanoff, J.; Parrinello, M.; Frenkel, D.

    1994-01-01

    A method to do ab initio molecular dynamics suitable for metallic and electronically hot systems is described. It is based on a density functional which is costationary with the finite-temperature functional of Mermin, with state being included with possibly fractional occupation numbers.

  4. An ab initio and TD DFT

    Indian Academy of Sciences (India)

    The photophysical behaviour of N-(2-hydroxy benzylidene) aniline or most commonly known as salicylideneaniline (SA) has been investigated using the ab initio and DFT levels of theory. The quantum chemical calculations show that the optimized non planar enol (1) form of the SA molecule is the most stable conformer ...

  5. Need for new effect based on large-scale development of renewable energy in Northern Europe; Behov for ny effect paa basis av storskala utbygging av fornybar energi i Nord-Europa

    Energy Technology Data Exchange (ETDEWEB)

    Doorman, Gerard; Grinden, Bjoern; Fuchs, Ida

    2007-02-15

    Changes in the effect balance in Northern Europe between 2005 and 2020 are evaluated. Norway, Denmark, Sweden, Finland, Germany and the Netherlands are the countries included in the analysis. Scenarios from studies conducted in the different countries have been used as starting points. Some scenarios give explicit figures for effect installations, but most only provide estimations on the energy balance. In these cased it has been necessary to estimate how much effect there is behind the energy figures. Utilization time analyses have been employed for this, primarily. Moreover, emphasis has been put on the modelling of wind power's effect contribution, and a method based on the reliability of the production system has been employed, giving an effect varying between 18 and 24 percent in the different scenarios. Also, the need for regulation reserves has been considered. Four scenarios have been outlined along the axes growth in consumption (high/low) and share of renewable energy (high/low). All scenarios show considerable reductions in the effect balance from 2005 to 2020, varying from about 15.000 MW to 22.000 MW. The largest reduction is in Germany, but Sweden too has large reductions in each of the scenarios. The most important underlying causes are the reduction or dismantling of nuclear power and the development of large amounts of wind power, and in Germany also the development of solar power. In Norway too, the effect balance is weakened with the existing scenarios. Here, wind power and small-scale hydroelectric power contribute with relatively much energy, but little effect. The biggest insecurity in the analysis is how much thermal capacity there will be in operation in 2020, especially in Germany. In a system with much wind power, the utilization time for some of the thermal production may be short, and it may be phased out if no support schemes for effect reserves are set up. Thermal capacity as short term backup for wind power will have to compete

  6. Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials.

    Science.gov (United States)

    Jäger, Benjamin; Bich, Eckard

    2017-06-07

    A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac-Coulomb and Dirac-Coulomb-Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved.

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

    Science.gov (United States)

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

    2015-09-08

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

  8. A Review of Solid-Solution Models of High-Entropy Alloys Based on Ab Initio Calculations

    Directory of Open Access Journals (Sweden)

    Fuyang Tian

    2017-11-01

    Full Text Available Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory. As a typical solid-solution material, the large degree of uncertainty of high-entropy alloys (HEAs results in the difficulty of ab initio calculations application to HEAs. The present review focuses on the available ab initio based solid-solution models (virtual lattice approximation, coherent potential approximation, special quasirandom structure, similar local atomic environment, maximum-entropy method, and hybrid Monte Carlo/molecular dynamics and their applications and limits in single phase HEAs.

  9. Radioactive Waste Management Basis

    International Nuclear Information System (INIS)

    Perkins, B.K.

    2009-01-01

    The purpose of this Radioactive Waste Management Basis is to describe the systematic approach for planning, executing, and evaluating the management of radioactive waste at LLNL. The implementation of this document will ensure that waste management activities at LLNL are conducted in compliance with the requirements of DOE Order 435.1, Radioactive Waste Management, and the Implementation Guide for DOE Manual 435.1-1, Radioactive Waste Management Manual. Technical justification is provided where methods for meeting the requirements of DOE Order 435.1 deviate from the DOE Manual 435.1-1 and Implementation Guide.

  10. Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data

    DEFF Research Database (Denmark)

    Gorelik, Tatiana E; van de Streek, Jacco; Kilbinger, Andreas F M

    2012-01-01

    Ab-initio crystal structure analysis of organic materials from electron diffraction data is presented. The data were collected using the automated electron diffraction tomography (ADT) technique. The structure solution and refinement route is first validated on the basis of the known crystal stru...

  11. Effectiveness of motorcycle antilock braking systems (ABS) in reducing crashes, the first cross-national study.

    Science.gov (United States)

    Rizzi, Matteo; Strandroth, Johan; Kullgren, Anders; Tingvall, Claes; Fildes, Brian

    2015-01-01

    This study set out to evaluate the effectiveness of motorcycle antilock braking systems (ABS) in reducing real-life crashes. Since the European Parliament has voted on legislation making ABS mandatory on all new motorcycles over 125 cc from 2016, the fitment rate in Europe is likely to increase in the coming years. Though previous research has focused on mostly large displacement motorcycles, this study used police reports from Spain (2006-2009), Italy (2009), and Sweden (2003-2012) in order to analyze a wide range of motorcycles, including scooters, and compare countries with different motorcycling habits. The statistical analysis used odds ratio calculations with an induced exposure approach. Previous research found that head-on crashes were the least ABS-affected crash type and was therefore used as the nonsensitive crash type for ABS in these calculations. The same motorcycle models, with and without ABS, were compared and the calculations were carried out for each country separately. Crashes involving only scooters were further analyzed. The effectiveness of motorcycle ABS in reducing injury crashes ranged from 24% (95% confidence interval [CI], 12-36) in Italy to 29% (95% CI, 20-38) in Spain, and 34% (95% CI, 16-52) in Sweden. The reductions in severe and fatal crashes were even greater, at 34% (95% CI, 24-44) in Spain and 42% (95% CI, 23-61) in Sweden. The overall reductions of crashes involving ABS-equipped scooters (at least 250 cc) were 27% (95% CI, 12-42) in Italy and 22% (95% CI, 2-42) in Spain. ABS on scooters with at least a 250 cc engine reduced severe and fatal crashes by 31% (95% CI, 12-50), based on Spanish data alone. At this stage, there is more than sufficient scientific-based evidence to support the implementation of ABS on all motorcycles, even light ones. Further research should aim at understanding the injury mitigating effects of motorcycle ABS, possibly in combination with combined braking systems.

  12. Ab-initio calculations of electric field gradient in Ru compounds and ...

    Indian Academy of Sciences (India)

    S N Mishra

    2017-07-11

    Jul 11, 2017 ... with calculated electric field gradient (EFG) for a large number of Ru-based compounds. The ab-initio ... zz assumed to stem from geometric arrangement of ... tant nuclear probes for the measurements of quadrupole ... with the unit cell including the nucleus and no restriction is put on ..... The effect of on-site ...

  13. Metode Abû Dâwud Dalam Menulis Al-Sunan

    OpenAIRE

    Ma'sum, Ma'sum

    2011-01-01

    In this paper the author will reveal one of the prominent figures who have long been through the mill of hadith more over the quality of his knowledge in this field does not need to worry about, Abû Dâwud made a large contribution which includes hadith of the prophet in the his book. This study on the book of hadith methodology writing is owned by Abû Dâwud hadith have found some result of hadîth da‘îf that contained therein. the indication of hadîth da‘îf loading (also mawdû‘ according to Ib...

  14. Metode Abû Dâwud dalam Menulis al-Sunan

    OpenAIRE

    Ma'sum Ma'sum

    2015-01-01

    In this paper the author will reveal one of the prominent figures who have long been through the mill of hadith more over the quality of his knowledge in this field does not need to worry about, Abû Dâwud made a large contribution which includes hadith of the prophet in the his book. This study on the book of hadith methodology writing is owned by Abû Dâwud hadith have found some result of hadîth da‘îf that contained therein. the indication of hadîth da‘îf loading (also mawdû‘ according to Ib...

  15. Genetics Home Reference: GM2-gangliosidosis, AB variant

    Science.gov (United States)

    ... Resources Genetic Testing (1 link) Genetic Testing Registry: Tay-Sachs disease, variant AB General Information from MedlinePlus (5 links) ... AB variant Activator Deficiency/GM2 Gangliosidosis Activator-deficient Tay-Sachs disease GM2 Activator Deficiency Disease GM2 gangliosidosis, type AB ...

  16. ITER technical basis

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2002-01-01

    Following on from the Final Report of the EDA(DS/21), and the summary of the ITER Final Design report(DS/22), the technical basis gives further details of the design of ITER. It is in two parts. The first, the Plant Design specification, summarises the main constraints on the plant design and operation from the viewpoint of engineering and physics assumptions, compliance with safety regulations, and siting requirements and assumptions. The second, the Plant Description Document, describes the physics performance and engineering characteristics of the plant design, illustrates the potential operational consequences foe the locality of a generic site, gives the construction, commissioning, exploitation and decommissioning schedule, and reports the estimated lifetime costing based on data from the industry of the EDA parties.

  17. ITER technical basis

    International Nuclear Information System (INIS)

    2002-01-01

    Following on from the Final Report of the EDA(DS/21), and the summary of the ITER Final Design report(DS/22), the technical basis gives further details of the design of ITER. It is in two parts. The first, the Plant Design specification, summarises the main constraints on the plant design and operation from the viewpoint of engineering and physics assumptions, compliance with safety regulations, and siting requirements and assumptions. The second, the Plant Description Document, describes the physics performance and engineering characteristics of the plant design, illustrates the potential operational consequences foe the locality of a generic site, gives the construction, commissioning, exploitation and decommissioning schedule, and reports the estimated lifetime costing based on data from the industry of the EDA parties

  18. Inelastic neutron scattering an ab-initio calculation of negative thermal expansion in Ag2O

    International Nuclear Information System (INIS)

    Gupta, M.K.; Mittal, R.; Rols, S.; Chaplot, S.L.

    2012-01-01

    The compound Ag 2 O undergoes large and isotropic negative thermal expansion over 0-500 K. We report temperature dependent inelastic neutron scattering measurements and ab-initio calculations of the phonon spectrum. The temperature dependence of the experimental phonon spectrum shows strong anharmonic nature of phonon modes of energy around 2.4 meV. The ab-initio calculations reveal that the maximum negative Grüneisen parameter, which is a measure of the relevant anharmonicity, occurs for the transverse phonon modes that involve bending motions of the Ag 4 O tetrahedra. The thermal expansion is evaluated from the ab-initio calculation of the pressure dependence of the phonon modes, and found in good agreement with available experimental data.

  19. Accurate ab initio vibrational energies of methyl chloride

    International Nuclear Information System (INIS)

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

    2015-01-01

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH 3 35 Cl and CH 3 37 Cl. The respective PESs, CBS-35  HL , and CBS-37  HL , are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY 3 Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35  HL and CBS-37  HL PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm −1 , respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH 3 Cl without empirical refinement of the respective PESs

  20. Accurate ab initio vibrational energies of methyl chloride

    Energy Technology Data Exchange (ETDEWEB)

    Owens, Alec, E-mail: owens@mpi-muelheim.mpg.de [Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany); Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London (United Kingdom); Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan [Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London (United Kingdom); Thiel, Walter [Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)

    2015-06-28

    Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH{sub 3}{sup 35}Cl and CH{sub 3}{sup 37}Cl. The respective PESs, CBS-35{sup  HL}, and CBS-37{sup  HL}, are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY {sub 3}Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35{sup  HL} and CBS-37{sup  HL} PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm{sup −1}, respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH{sub 3}Cl without empirical refinement of the respective PESs.

  1. A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein

    Directory of Open Access Journals (Sweden)

    Mingyuan Xu

    2018-05-01

    Full Text Available A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC method is proposed for ab initio molecular dynamic simulation of proteins. In this approach, the energy of the protein is computed by a linear combination of the QM energies of individual residues and molecular fragments that account for the two-body interaction of hydrogen bond between backbone peptides. The atomic forces on the caped H atoms were corrected to conserve the total force of the protein. Using this approach, ab initio molecular dynamic simulation of an Ace-(ALA9-NME linear peptide showed the conservation of the total energy of the system throughout the simulation. Further a more robust 110 ps ab initio molecular dynamic simulation was performed for a protein with 56 residues and 862 atoms in explicit water. Compared with the classical force field, the ab initio molecular dynamic simulations gave better description of the geometry of peptide bonds. Although further development is still needed, the current approach is highly efficient, trivially parallel, and can be applied to ab initio molecular dynamic simulation study of large proteins.

  2. Towards hydrogen metallization: an Ab initio approach

    International Nuclear Information System (INIS)

    Bernard, St.

    1998-01-01

    The quest for metallic hydrogen is a major goal for both theoretical and experimental condensed matter physics. Hydrogen and deuterium have been compressed up to 200 GPa in diamond anvil cells, without any clear evidence for a metallic behaviour. Loubeyere has recently suggested that hydrogen could metallize, at pressures within experimental range, in a new Van der Waals compound: Ar(H 2 ) 2 which is characterized at ambient pressure by an open and anisotropic sublattice of hydrogen molecules, stabilized by an argon skeleton. This thesis deals with a detailed ab initio investigation, by Car-Parrinello molecular dynamics methods, of the evolution under pressure of this compound. In a last chapter, we go to much higher pressures and temperatures, in order to compare orbital and orbital free ab initio methods for the dense hydrogen plasma. (author)

  3. Ab interno trabeculectomy: patient selection and perspectives

    Science.gov (United States)

    Vinod, Kateki; Gedde, Steven J

    2016-01-01

    Ab interno trabeculectomy is one among several recently introduced minimally invasive glaucoma surgeries that avoid a conjunctival incision and full-thickness sclerostomy involved in traditional glaucoma surgery. Ablation of the trabecular meshwork and inner wall of Schlemm’s canal is performed in an arcuate fashion via a clear corneal incision, alone or in combination with phacoemulsification cataract surgery. Intraocular pressure reduction following ab interno trabeculectomy is limited by resistance in distal outflow pathways and generally stabilizes in the mid-to-high teens. Relief of medication burden has been demonstrated by some studies. A very low rate of complications, most commonly transient hyphema and intraocular pressure elevations in the immediate postoperative period, have been reported. However, available data are derived from small retrospective and prospective case series. Randomized, controlled trials are needed to better elucidate the potential merits of ab interno trabeculectomy in the combined setting versus phacoemulsification cataract surgery alone and to compare it with other minimally invasive glaucoma surgeries. PMID:27574396

  4. On the impact of `smart tyres' on existing ABS/EBD control systems

    Science.gov (United States)

    Cheli, Federico; Leo, Elisbetta; Melzi, Stefano; Sabbioni, Edoardo

    2010-12-01

    The paper focuses on the possibility of enhancing the performances of the ABS (Antilock Braking System)/EBD (electronic braking distribution) control system by using the additional information provided by 'smart tyres' (i.e. tyres with embedded sensors and digital-computing capability). In particular, on the basis of previous works [Braghin et al., Future car active controls through the measurement of contact forces and patch features, Veh. Syst. Dyn. 44 (2006), pp. 3-13], the authors assumed that these components should be able to provide estimates for the normal loads acting on the four wheels and for the tyre-road friction coefficient. The benefits produced by the introduction of these additional channels into the existing ABS/EBD control logic were evaluated through simulations carried out with a validated 14 degrees of freedom (dofs) vehicle + ABS/EBD control logic numerical model. The performance of the ABS control system was evaluated through a series of braking manoeuvres on straight track focusing the attention on μ -jump conditions, while the performance of the EBD control system was assessed by means of braking manoeuvres carried out considering several weight distributions.

  5. Increasing the efficiency and accuracy of time-resolved electronic spectra calculations with on-the-fly ab initio quantum dynamics methods

    Science.gov (United States)

    Vanicek, Jiri

    2014-03-01

    Rigorous quantum-mechanical calculations of coherent ultrafast electronic spectra remain difficult. I will present several approaches developed in our group that increase the efficiency and accuracy of such calculations: First, we justified the feasibility of evaluating time-resolved spectra of large systems by proving that the number of trajectories needed for convergence of the semiclassical dephasing representation/phase averaging is independent of dimensionality. Recently, we further accelerated this approximation with a cellular scheme employing inverse Weierstrass transform and optimal scaling of the cell size. The accuracy of potential energy surfaces was increased by combining the dephasing representation with accurate on-the-fly ab initio electronic structure calculations, including nonadiabatic and spin-orbit couplings. Finally, the inherent semiclassical approximation was removed in the exact quantum Gaussian dephasing representation, in which semiclassical trajectories are replaced by communicating frozen Gaussian basis functions evolving classically with an average Hamiltonian. Among other examples I will present an on-the-fly ab initio semiclassical dynamics calculation of the dispersed time-resolved stimulated emission spectrum of the 54-dimensional azulene. This research was supported by EPFL and by the Swiss National Science Foundation NCCR MUST (Molecular Ultrafast Science and Technology) and Grant No. 200021124936/1.

  6. APPROVAL OF WASTE TREATMENT AND IMMOBILIZATION PLANT CONTRACTOR-INITIATED AUTHORIZATION BASIS AMENDMENT REQUESTS (ABAR)

    International Nuclear Information System (INIS)

    JONES GL

    2008-01-01

    The objective is to describe the process used by the Office of River Protection (ORP) for evaluating and implementing Contractor-initiated changes to the Waste Treatment and Immobilization Plant (WTP) Authorization Basis (AB). The WTP Project's history has provided a unique challenge for establishing and maintaining an ORP-approved AB during design and construction. Until operations begin, the project cannot implement the classic Unreviewed Safety Question (USQ) process to determine when ORP approval of Contractor-initiated changes is required. A 'quasiUSQ' process has been implemented that defines when AB changes could occur. The three types of AB changes are (1) Limited Scope Changes, (2) Authorization Basis Deviations, and (3) Authorization Basis Amendment Request (ABAR). DOE RL/REG 97-13, 'Office of River Protection Position on Contractor-Initiated Changes to the Authorization Basis', describes the process the WTP Contractor must follow to make changes to the AB, with and without ORP approval. The process uses a 'safety evaluation' process that is similar to the USQ process but at a more qualitative level. The maturation of the WTP Contractor's facility design and activities, and other changing conditions, resulted in a process that allows the Contractor to make changes to the AB without ORP approval; however, those changes that may significantly affect nuclear safety do require ORP approval. This process balances the WTP regulatory principle of efficiency with assurance that adequate safety will not be compromised. The process has reduced the number of ABARs requiring ORP approval and reduced the potential for delays in design and procurement activities

  7. Improved Design Basis for Laterally Loaded Large Diameter Pile

    DEFF Research Database (Denmark)

    Leth, Caspar Thrane

    of up-to-date facilities has been: Equipment for controlling centrifuge tests, data acquisition, preparation of test samples and equipment for and making of lateral load tests. The present research has been narrowed to investigate the static and cyclic behaviour of stiff piles with a diameter of 1-3 m...... in dry sand by use of centrifuge modelling and to compare the findings with the standard p-y curves. It has been chosen to apply piles with an embedment length of 6 to 10 times the diameter of the applied piles. The general static behaviour of monopiles in dry sand has based on centrifuge tests been...... with a capacity of 3.6 MW and placed at water depths beyond 25 m. Different foundation solutions have over the years been applied for offshore turbines, but monopiles are currently the most applied foundation type and are typically with a pile diameter of 4-6 m and applied up to a water depth of 25 m...

  8. Investigations of immunogenic, allergenic and adjuvant properties of Cry1Ab protein after intragastric exposure in a food allergy model in mice.

    Science.gov (United States)

    Andreassen, Monica; Bøhn, Thomas; Wikmark, Odd-Gunnar; Bodin, Johanna; Traavik, Terje; Løvik, Martinus; Nygaard, Unni Cecilie

    2016-05-04

    In genetically modified (GM) crops there is a risk that the inserted genes may introduce new allergens and/or adjuvants into the food and feed chain. The MON810 maize, expressing the insecticidal Cry1Ab toxin, is grown in many countries worldwide. In animal models, intranasal and intraperitoneal immunisations with the purified Cry1Ab proteins have induced immune responses, and feeding trials with Cry1Ab-containing feed have revealed some altered immune responses. Previous investigations have primarily measured antibody responses to the protein, while investigations of clinical food allergy symptoms, or allergy promotion (adjuvant effect) associated with the Cry1Ab protein are largely missing. We aimed to investigate immunogenic, allergenic and adjuvant properties of purified Cry1Ab toxin (trypCry1Ab, i.e., trypsin activated Cry1Ab) in a mouse model of food allergy. Female C3H/HeJ mice were immunized by intragastric gavage of 10 μg purified, trypsin activated Cry1Ab toxin (trypCry1Ab) alone or together with the food allergen lupin. Cholera toxin was added as a positive control for adjuvant effect to break oral tolerance. Clinical symptoms (anaphylaxis) as well as humoral and cellular responses were assessed. In contrast to results from previous airway investigations, we observed no indication of immunogenic properties of trypCry1Ab protein after repeated intragastric exposures to one dose, with or without CT as adjuvant. Moreover, the results indicated that trypCry1Ab given by the intragastric route was not able to promote allergic responses or anaphylactic reactions against the co-administered allergen lupin at the given dose. The study suggests no immunogenic, allergenic or adjuvant capacity of the given dose of trypCry1Ab protein after intragastric exposure of prime aged mice.

  9. Ab initio calculation of intermolecular potentials for dimer Cl_2-Cl_2 and prediction of second virial coefficients

    International Nuclear Information System (INIS)

    Nguyen Thanh Duoc; Nguyen Thi Ai Nhung; Tran Duong; Pham Van Tat

    2015-01-01

    The results presented in this paper are the ab initio intermolecular potentials and the second virial coefficient, B_2 (T) of the dimer Cl_2-Cl_2. These ab initio potentials were proposed by the quantum chemical calculations at high level of theory CCSD(T) with basis sets of Dunning valence correlation-consistent aug-cc-pVmZ (m = 2, 3); these results were extrapolated to complete basis set limit aug-cc-pV23Z. The ab initio energies of complete basis set limit aug-cc-pV23Z resulted from the exponential extrapolation were used to construct the 5-site pair potential functions. The second virial coefficients for this dimer were predicted from those with four-dimensional integration. The second virial coefficients were also corrected to first-order quantum effects. The results turn out to be in good agreement with experimental data, if available, or with those from empirical correlation. The quality of ab initio 5-site potentials proved the reliability for prediction of molecular thermodynamic properties. (author)

  10. An evolutionary basis for pollination ecology

    NARCIS (Netherlands)

    Willemstein, S.C.

    1987-01-01

    In the introduction and chapter 2 the incentives and way of reasoning are given for the description of an evolutionary basis of pollination ecology. Starting from the until recently rather anecdotical character of the study of pollination ecology as a whole, and in the absence of large-scale

  11. Ab initio study of isomerism in molecular ions Li2AB+ with 10 valence electrons

    International Nuclear Information System (INIS)

    Charkin, O.P.; Mak-Ki, M.L.; Shlojer, P.R.

    1997-01-01

    Ab initio calculations of surfaces of Li 2 AB + molecular ion potential energy with biatomic anions AB - with 10 valence electrons have been made in the framework of approximations MP2/6-31G 1 /HF/6-31G*+ZPE(HF/6-31G*) and MP4SDTQ/631G*//MP2/6-31G*+ZPE(MP2/6-31G*). Influence of electron correlation on the accuracy of calculations of their structural and vibrational characteristics is studied. The following most favourable structures have been found: linear for Li 2 BO + , Li 2 CN + , and bent one for Li 2 BS + , with cations coordinated at different anion atoms; onium one for AlOLi 2 + , AlSLi 2 + , SiNLi 2 + and SiPLi 2 + with both cations at electronegative atom of anion

  12. Ab Initio Analysis of Auger-Assisted Electron Transfer.

    Science.gov (United States)

    Hyeon-Deuk, Kim; Kim, Joonghan; Prezhdo, Oleg V

    2015-01-15

    Quantum confinement in nanoscale materials allows Auger-type electron-hole energy exchange. We show by direct time-domain atomistic simulation and analytic theory that Auger processes give rise to a new mechanism of charge transfer (CT) on the nanoscale. Auger-assisted CT eliminates the renown Marcus inverted regime, rationalizing recent experiments on CT from quantum dots to molecular adsorbates. The ab initio simulation reveals a complex interplay of the electron-hole and charge-phonon channels of energy exchange, demonstrating a variety of CT scenarios. The developed Marcus rate theory for Auger-assisted CT describes, without adjustable parameters, the experimental plateau of the CT rate in the region of large donor-acceptor energy gap. The analytic theory and atomistic insights apply broadly to charge and energy transfer in nanoscale systems.

  13. Undoing Gender Through Legislation and Schooling: the Case of AB 537 and AB 394 IN California, USA

    Science.gov (United States)

    Knotts, Greg

    2009-11-01

    This article investigates California laws AB 537: The Student Safety and Violence Prevention Act of 2000, and the recently enacted AB 394: Safe Place to Learn Act. Both demand that gender identity and sexual orientation be added to the lexicon of anti-harassment protection in public education. However, despite these progressive measures, schools have an unconscious acceptance of heteronormativity and gendered norms, which undermines both the spirit and language of these laws. This paper examines how California schools can both change standard practices and realise the transformative social change that laws like AB 537 and AB 394 can instigate. I assert that the systemic implementation of these laws, through the adoption, enforcement and evaluation of existing AB 537 Task Force Recommendations, is necessary for their success. My second assertion is that AB 537 and AB 394 have the potential to change and reconstitute gender-based and heteronormative standards at school sites.

  14. The biological basis of radiotherapy

    International Nuclear Information System (INIS)

    Steel, G.G.; Adams, G.E.; Horwich, A.

    1989-01-01

    The focus of this book is the biological basis of radiotherapy. The papers presented include: Temporal stages of radiation action:free radical processes; The molecular basis of radiosensitivity; and Radiation damage to early-reacting normal tissue

  15. Simulation and Robust Contol of Antilock Braking System ABS

    Directory of Open Access Journals (Sweden)

    David Jordan DELICHRISTOV

    2009-06-01

    Full Text Available This paper deals with simulation and robust control of Antilock Braking System ABS. The briefly are described the main parts of ABS hydraulic system and control algorithm of ABS. Hydraulic system described here is BOSCH ABS 5.x series. The goal of ABS system is vehicle stability and vehicle steering response when braking. If during the braking occurred slip at one or more wheels from any reason, ABS evaluates this by “brake slip” controller. At this moment ABS is trying to use maximal limits of adhesion between tire and road. It means that is necessary control the differences between braking torque and friction torque , which reacts to the wheel via friction reaction tire-road surface. This is realized through the solenoid valves, which are controls (triggered by on the base of PID controller described further in chapter 4. Presented concept is more or less standard for most of the existing ABS systems. The issue should be applied concept of robust ABS control algorithm, which is specific for every type of ABS.

  16. PPL2ab neurons restore sexual responses in aged Drosophila males through dopamine.

    Science.gov (United States)

    Kuo, Shu-Yun; Wu, Chia-Lin; Hsieh, Min-Yen; Lin, Chen-Ta; Wen, Rong-Kun; Chen, Lien-Cheng; Chen, Yu-Hui; Yu, Yhu-Wei; Wang, Horng-Dar; Su, Yi-Ju; Lin, Chun-Ju; Yang, Cian-Yi; Guan, Hsien-Yu; Wang, Pei-Yu; Lan, Tsuo-Hung; Fu, Tsai-Feng

    2015-06-30

    Male sexual desire typically declines with ageing. However, our understanding of the neurobiological basis for this phenomenon is limited by our knowledge of the brain circuitry and neuronal pathways controlling male sexual desire. A number of studies across species suggest that dopamine (DA) affects sexual desire. Here we use genetic tools and behavioural assays to identify a novel subset of DA neurons that regulate age-associated male courtship activity in Drosophila. We find that increasing DA levels in a subset of cells in the PPL2ab neuronal cluster is necessary and sufficient for increased sustained courtship in both young and aged male flies. Our results indicate that preventing the age-related decline in DA levels in PPL2ab neurons alleviates diminished courtship behaviours in male Drosophila. These results may provide the foundation for deciphering the circuitry involved in sexual motivation in the male Drosophila brain.

  17. The second Studsvik AB - JAEA meeting for cooperation in nuclear energy research and development

    International Nuclear Information System (INIS)

    Ishihara, Masahiro; Yanagihara, Satoshi; Karlsson, Mikael; Stenmark, Anders

    2010-03-01

    The second annual meeting was held at Studsvik AB in Sweden to exchange information on radioactive waste treatment technology including recycling of materials and technical developments for the neutron irradiation experiments in materials testing reactors. The information exchange meeting was held on the basis of the implemental agreement between the Studsvik AB and the Japan Atomic Energy Agency (JAEA) for cooperation in nuclear energy research and development. The major items of the information exchange were the present status of waste treatment in both organizations including acceptance criteria of wastes in Studsvik facilities, experience and current status of RI production technology in both organizations as well as the sensor development. The future plan in cooperative program was also discussed. This report describes contents of the information exchange and discussions in two cooperation areas. (author)

  18. A risk-informed framework for establishing a beyond design basis safety basis for external hazards

    Energy Technology Data Exchange (ETDEWEB)

    Amico, P. [Hughes Associates, Inc, Baltimore, MD (United States); Anoba, R. [Hughes Associates, Inc, Raleigh, NC (United States); Najafi, B. [Hughes Associates, Inc., Los Gatos, CA (United States)

    2014-07-01

    The events at Fukushima Daiichi taught us that meeting a deterministic design basis requirement for external hazards does not assure that the risk is low. As observed at the plant, the two primary reasons for this are failure cliffs above the design basis event and that combined hazard effects are not considered in design. Because the possible combinations of design basis exceedences and external hazard combinations are very large and complex, an approach focusing only on the most important ones is needed. For this reason, a risk informed approach is the most effective approach, which is discussed in this paper. (author)

  19. Effect of unlabelled monoclonal antibody (MoAb) on biodistribution of /sup 111/Indium labelled (MoAb)

    Energy Technology Data Exchange (ETDEWEB)

    Lamki, L M; Murray, J L; Rosenblum, M G; Patt, Y Z; Babaian, Richard; Unger, M W

    1988-08-01

    We have evaluated immunoscintigraphy in cancer patients using four /sup 111/In-labelled murine monoclonal antibodies (MoAb): 96.5 (anti-P97 of melanoma), ZME-018 (anti-high molecular weight antibody of melanoma), ZCE-025 (anti-CEA for colon cancer) and PAY-276 (anti-prostatic acid phosphatase for prostatic cancer). The effect of increasing the doses of unlabelled MoAb (co-infused with 1 mg labelled MoAb) on the relative body distribution of each labelled MoAb was assessed. Localization in the liver decreased significantly in all cases, with increasing MoAb dose, except for ZME-018. Localization in other organs increased significantly as the liver activity decreased. The spleen activity, however, fell in the case of MoAb ZME-018. Blood-pool activity increased with MoAb dose in all four MoAbs. These findings correlated with the rise in the detection rate of metastases, the plasma half-life, and other pharmacokinetic parameters. However, the dose level at which this correlation occurred varied with each antibody. These data demonstrate the co-infusion of unlabelled MoAb with /sup 111/In-labelled MoAb could alter the organ distribution, pharmacokinetics and tumour uptake in a favourable manner, though the degree to which this occurs depends on the antibody in question.

  20. Biosorption of Acid Blue 290 (AB 290) and Acid Blue 324 (AB 324) dyes on Spirogyra rhizopus

    International Nuclear Information System (INIS)

    Ozer, Ayla; Akkaya, Goenuel; Turabik, Meral

    2006-01-01

    In this study, the biosorption of Acid Blue 290 and Acid Blue 324 on Spirogyra rhizopus, a green algae growing on fresh water, was studied with respect to initial pH, temperature, initial dye concentration and biosorbent concentration. The optimum initial pH and temperature values for AB 290 and AB 324 biosorption were found to be 2.0, 30 deg. C and 3.0, 25 deg. C, respectively. It was observed that the adsorbed AB 290 and AB 324 amounts increased with increasing the initial dye concentration up to 1500 and 750 mg/L, respectively. The Langmuir, Freundlich, Redlich-Peterson and Koble-Corrigan isotherm models were applied to the experimental equilibrium data and the isotherm constants were determined by using Polymath 4.1 software. The monolayer coverage capacities of S. rhizopus for AB 290 and AB 324 dyes were found as 1356.6 mg/g and 367.0 mg/g, respectively. The intraparticle diffusion model and the pseudo-second order kinetic model were applied to the experimental data in order to describe the removal mechanism of these acidic dyes by S. rhizopus. The pseudo-second order kinetic model described very well the biosorption kinetics of AB 290 and AB 324 dyes. Thermodynamic studies showed that the biosorption of AB 290 and AB 324 on S. rhizopus was exothermic in nature

  1. A program system for ab initio MO calculations on vector and parallel processing machines. Pt. 3

    International Nuclear Information System (INIS)

    Wiest, R.; Demuynck, J.; Benard, M.; Rohmer, M.M.; Ernenwein, R.

    1991-01-01

    This series of three papers presents a program system for ab initio molecular orbital calculations on vector and parallel computers. Part III is devoted to the four-index transformation on a molecular orbital basis of size NMO of the file of two-electorn integrals (pqparallelrs) generated by a contracted Gaussian set of size NATO (number of atomic orbitals). A fast Yoshimine algorithm first sorts the (pqparallelrs) integrals with respect to index pq only. This file of half-sorted integrals labelled by their rs-index can be processed without further modification to generate either the transformed integrals or the supermatrix elements. The large memory available on the CRAY-2 hase made possible to implement the transformation algorithm proposed by Bender in 1972, which requires a core-storage allocation varying as (NATO) 3 . Two versions of Bender's algorithm are included in the present program. The first version is an in-core version, where the complete file of accumulated contributions to transformed integrals in stored and updated in central memory. This version has been parallelized by distributing over a limited number of logical tasks the NATO steps corresponding to the scanning of the most external loop. The second version is an out-of-core version, in which twin files are alternatively used as input and output for the accumulated contributions to transformed integrals. This version is not parallel. The choice of one or another version and (for version 1) the determination of the number of tasks depends upon the balance between the available and the requested amounts of storage. The storage management and the choice of the proper version are carried out automatically using dynamic storage allocation. Both versions are vectorized and take advantage of the molecular symmetry. (orig.)

  2. Popular Herbig AE star AB Aur

    International Nuclear Information System (INIS)

    Shevchenko, V.S.

    1987-01-01

    The variability of AB Aur emission line H α , H β , H γ profiles, equivalent widths (EW λ ) and relative intensity have been observed on the photoelectric scanner. During the 20 d observation period EW λ H α ranged from 23.20 to 35.35 A. Mean EW λ H α is 27.25 A, daily average deviation is 3.60 ± 0.07 A. The minimum time of variability is 1 h . The chromospheric lines near-infrared triplet Ca II and KCaII and emission lines H β -H13, P12-P20, 0I 8446.5 A and the variability of other lines have been studied on the photographic and image-tube spectra. The intensity of these lines and EW λ changed 2-4 times during an interval from 1 h to several years. The AB Aur variability nature of emission lines made it possible to assume that the ''deep chromosphere'' is not a centre-symmetrical or axisymmetrical formation but is a conglomerate of different density and speed gas condensations

  3. Ab initio lattice dynamics of metal surfaces

    International Nuclear Information System (INIS)

    Heid, R.; Bohnen, K.-P.

    2003-01-01

    Dynamical properties of atoms on surfaces depend sensitively on their bonding environment and thus provide valuable insight into the local geometry and chemical binding at the boundary of a solid. Density-functional theory provides a unified approach to the calculation of structural and dynamical properties from first principles. Its high accuracy and predictive power for lattice dynamical properties of semiconductor surfaces has been demonstrated in a previous article by Fritsch and Schroeder (Phys. Rep. 309 (1999) 209). In this report, we review the state-of-the-art of these ab initio approaches to surface dynamical properties of metal surfaces. We give a brief introduction to the conceptual framework with focus on recent advances in computational procedures for the ab initio linear-response approach, which have been a prerequisite for an efficient treatment of surface dynamics of noble and transition metals. The discussed applications to clean and adsorbate-covered surfaces demonstrate the high accuracy and reliability of this approach in predicting detailed microscopic properties of the phonon dynamics for a wide range of metallic surfaces

  4. Focused Wind Mass Accretion in Mira AB

    Science.gov (United States)

    Karovska, Margarita; de Val-Borro, M.; Hack, W.; Raymond, J.; Sasselov, D.; Lee, N. P.

    2011-05-01

    At a distance of about only 100pc, Mira AB is the nearest symbiotic system containing an Asymptotic Giant Branch (AGB) star (Mira A), and a compact accreting companion (Mira B) at about 0.5" from Mira A. Symbiotic systems are interacting binaries with a key evolutionary importance as potential progenitors of a fraction of asymmetric Planetary Nebulae, and SN type Ia, cosmological distance indicators. The region of interaction has been studied using high-angular resolution, multiwavelength observations ranging from radio to X-ray wavelengths. Our results, including high-angular resolution Chandra imaging, show a "bridge" between Mira A and Mira B, indicating gravitational focusing of the Mira A wind, whereby components exchange matter directly in addition to the wind accretion. We carried out a study using 2-D hydrodynamical models of focused wind mass accretion to determine the region of wind acceleration and the characteristics of the accretion in Mira AB. We highlight some of our results and discuss the impact on our understanding of accretion processes in symbiotic systems and other detached and semidetached interacting systems.

  5. Quantum phases of AB2 fermionic chains

    International Nuclear Information System (INIS)

    Murcia-Correa, L S; Franco, R; Silva-Valencia, J

    2016-01-01

    A fermionic chain is a one-dimensional system with fermions that interact locally and can jump between sites in the lattice, in particular an AB n chain type, where A and B are sites that exhibit a difference in energy level of Δ and site B is repeated n-times, such that the unit cell has n +1 sites. A limit case of this model, called the ionic Hubbard model (n = 1), has been widely studied due to its interesting physics and applications. In this paper, we study the ground state of an AB 2 chain, which describes the material R 4 [Pt 2 (P 2 O 5 H 2 ) 4 X] · nH 2 O. Specifically, we consider a filling with two electrons per unit cell, and using the density matrix renormalization group method we found that the system exhibits the band insulator and Mott correlated insulator phases, as well as an intermediate phase between them. For couplings of Δ = 2,10 and 20, we estimate the critical points that separate these phases through the structure factor and the energy gap in the sector of charge and spin, finding that the position of the critical point rises as a function of Δ. (paper)

  6. Workshop on automated beam steering and shaping (ABS). Proceedings

    Energy Technology Data Exchange (ETDEWEB)

    Lindroos, M [ed.

    1999-09-10

    A workshop on Automated Beam Steering and Shaping (ABS) was held at CERN in December 1998. This was the first workshop dedicated to this subject. The workshop had two major goals: to review the present status of ABS algorithms and systems around the world and to create a worldwide ABS community. These proceedings contain summary reports from all sessions, contributions from several presentations held at the workshop, and a complete set of abstracts for all presentations. (orig.)

  7. Workshop on automated beam steering and shaping (ABS). Proceedings

    International Nuclear Information System (INIS)

    Lindroos, M.

    1999-01-01

    A workshop on Automated Beam Steering and Shaping (ABS) was held at CERN in December 1998. This was the first workshop dedicated to this subject. The workshop had two major goals: to review the present status of ABS algorithms and systems around the world and to create a worldwide ABS community. These proceedings contain summary reports from all sessions, contributions from several presentations held at the workshop, and a complete set of abstracts for all presentations. (orig.)

  8. Evaluation of a fully automated treponemal test and comparison with conventional VDRL and FTA-ABS tests.

    Science.gov (United States)

    Park, Yongjung; Park, Younhee; Joo, Shin Young; Park, Myoung Hee; Kim, Hyon-Suk

    2011-11-01

    We evaluated analytic performances of an automated treponemal test and compared this test with the Venereal Disease Research Laboratory test (VDRL) and fluorescent treponemal antibody absorption test (FTA-ABS). Precision performance of the Architect Syphilis TP assay (TP; Abbott Japan, Tokyo, Japan) was assessed, and 150 serum samples were assayed with the TP before and after heat inactivation to estimate the effect of heat inactivation. A total of 616 specimens were tested with the FTA-ABS and TP, and 400 were examined with the VDRL. The TP showed good precision performance with total imprecision of less than a 10% coefficient of variation. An excellent linear relationship between results before and after heat inactivation was observed (R(2) = 0.9961). The FTA-ABS and TP agreed well with a κ coefficient of 0.981. The concordance rate between the FTA-ABS and TP was the highest (99.0%), followed by the rates between FTA-ABS and VDRL (85.0%) and between TP and VDRL (83.8%). The automated TP assay may be adequate for screening for syphilis in a large volume of samples and can be an alternative to FTA-ABS.

  9. Ab initio calculation of molecular energies including parity violating interactions

    International Nuclear Information System (INIS)

    Bakasov, A.; Ha Taekyu; Quack, M.

    1995-01-01

    A new approach, RHF-CIS, based on the perturbation of the ground state RHF wave function by the CIS excitations, has been implemented for evaluation of energy of parity violating interaction in molecules, E pv . The earlier approach, RHF-SDE, was based on the perturbation of the RHF ground states by the single-determinant ''excitations'' (SDE). The results obtained show the dramatic difference between E pv values in the RHF-CIS framework and those in the RHF-SDE framework: the E pv values of the RHF-CIS formalism are more than one order of magnitude greater compared to the RHF-SDE formalism as well as the corresponding tensor components. The maximal total value obtained for hydrogen peroxide in the RHF-CIS framework is 3.661 X 10 -19 E H (DZ ** basis set) while the maximal E pv value for the RHF-SDE formalism is just 3.635 X 10 -20 E H (TZ basis set). It is remarkable that both in the RFH-CIS and in the RHF-SDE approaches the diagonal tensor components of E pv strictly follow the geometry of a molecule and are always different from zero at chiral conformations. The zeros of the total E pv at chiral geometries are now found to be the results of the interplay between the diagonal tensor components values. We have carried out exhaustive analysis of the RHF-SDE formalism and found that it is not sufficiently accurate for studies of E pv . To this end, we have completely reproduced the previous work, which has been done in the RHF-SDE frame-work, and developed it further, studying how the RHF-SDE results vary when changing size and quality of basis sets. This last resource does not save the RHF-SDE formalism for evaluations of E pv from the general failure. Packages of FORTRAN routines called ENWEAK/RHFSDE-93 and ENWEAK/RHFCIS-94 have been developed which run on top of an ab initio MO package. We used 6-31G and 6-31G**, DZ and DZ**, TZ and TZ**, and (10s, 6p,**) basis sets. We will discuss the importance of the present results for possible measurement of the parity

  10. Molecular basis of differential B-pentamer stability of Shiga toxins 1 and 2.

    Directory of Open Access Journals (Sweden)

    Deborah G Conrady

    2010-12-01

    Full Text Available Escherichia coli strain O157:H7 is a major cause of food poisoning that can result in severe diarrhea and, in some cases, renal failure. The pathogenesis of E. coli O157:H7 is in large part due to the production of Shiga toxin (Stx, an AB(5 toxin that consists of a ribosomal RNA-cleaving A-subunit surrounded by a pentamer of receptor-binding B subunits. There are two major isoforms, Stx1 and Stx2, which differ dramatically in potency despite having 57% sequence identity. Animal studies and epidemiological studies show Stx2 is associated with more severe disease. Although the molecular basis of this difference is unknown, data suggest it is associated with the B-subunit. Mass spectrometry studies have suggested differential B-pentamer stability between Stx1 and Stx2. We have examined the relative stability of the B-pentamers in solution. Analytical ultracentrifugation using purified B-subunits demonstrates that Stx2B, the more deadly isoform, shows decreased pentamer stability compared to Stx1B (EC(50 = 2.3 µM vs. EC(50 = 0.043 µM for Stx1B. X-ray crystal structures of Stx1B and Stx2B identified a glutamine in Stx2 (versus leucine in Stx1 within the otherwise strongly hydrophobic interface between B-subunits. Interchanging these residues switches the stability phenotype of the B-pentamers of Stx1 and Stx2, as demonstrated by analytical ultracentrifugation and circular dichroism. These studies demonstrate a profound difference in stability of the B-pentamers in Stx1 and Stx2, illustrate the mechanistic basis for this differential stability, and provide novel reagents to test the basis for differential pathogenicity of these toxins.

  11. On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.

    Science.gov (United States)

    Noel, Yves; D'arco, Philippe; Demichelis, Raffaella; Zicovich-Wilson, Claudio M; Dovesi, Roberto

    2010-03-01

    Nanotubes can be characterized by a very high point symmetry, comparable or even larger than the one of the most symmetric crystalline systems (cubic, 48 point symmetry operators). For example, N = 2n rototranslation symmetry operators connect the atoms of the (n,0) nanotubes. This symmetry is fully exploited in the CRYSTAL code. As a result, ab initio quantum mechanical large basis set calculations of carbon nanotubes containing more than 150 atoms in the unit cell become very cheap, because the irreducible part of the unit cell reduces to two atoms only. The nanotube symmetry is exploited at three levels in the present implementation. First, for the automatic generation of the nanotube structure (and then of the input file for the SCF calculation) starting from a two-dimensional structure (in the specific case, graphene). Second, the nanotube symmetry is used for the calculation of the mono- and bi-electronic integrals that enter into the Fock (Kohn-Sham) matrix definition. Only the irreducible wedge of the Fock matrix is computed, with a saving factor close to N. Finally, the symmetry is exploited for the diagonalization, where each irreducible representation is separately treated. When M atomic orbitals per carbon atom are used, the diagonalization computing time is close to Nt, where t is the time required for the diagonalization of each 2M x 2M matrix. The efficiency and accuracy of the computational scheme is documented. (c) 2009 Wiley Periodicals, Inc.

  12. Ab initio electronic stopping power in materials

    International Nuclear Information System (INIS)

    Shukri, Abdullah-Atef

    2015-01-01

    The average energy loss of an ion per unit path length when it is moving through the matter is named the stopping power. The knowledge of the stopping power is essential for a variety of contemporary applications which depend on the transport of ions in matter, especially ion beam analysis techniques and ion implantation. Most noticeably, the use of proton or heavier ion beams in radiotherapy requires the knowledge of the stopping power. Whereas experimental data are readily available for elemental solids, the data are much more scarce for compounds. The linear response dielectric formalism has been widely used in the past to study the electronic stopping power. In particular, the famous pioneering calculations due to Lindhard evaluate the electronic stopping power of a free electron gas. In this thesis, we develop a fully ab initio scheme based on linear response time-dependent density functional theory to predict the impact parameter averaged quantity named the random electronic stopping power (RESP) of materials without any empirical fitting. The purpose is to be capable of predicting the outcome of experiments without any knowledge of target material besides its crystallographic structure. Our developments have been done within the open source ab initio code named ABINIT, where two approximations are now available: the Random-Phase Approximation (RPA) and the Adiabatic Local Density Approximation (ALDA). Furthermore, a new method named 'extrapolation scheme' have been introduced to overcome the stringent convergence issues we have encountered. These convergence issues have prevented the previous studies in literature from offering a direct comparison to experiment. First of all, we demonstrate the importance of describing the realistic ab initio electronic structure by comparing with the historical Lindhard stopping power evaluation. Whereas the Lindhard stopping power provides a first order description that captures the general features of the

  13. Singularities of Type-Q ABS Equations

    Directory of Open Access Journals (Sweden)

    James Atkinson

    2011-07-01

    Full Text Available The type-Q equations lie on the top level of the hierarchy introduced by Adler, Bobenko and Suris (ABS in their classification of discrete counterparts of KdV-type integrable partial differential equations. We ask what singularities are possible in the solutions of these equations, and examine the relationship between the singularities and the principal integrability feature of multidimensional consistency. These questions are considered in the global setting and therefore extend previous considerations of singularities which have been local. What emerges are some simple geometric criteria that determine the allowed singularities, and the interesting discovery that generically the presence of singularities leads to a breakdown in the global consistency of such systems despite their local consistency property. This failure to be globally consistent is quantified by introducing a natural notion of monodromy for isolated singularities.

  14. 3D-Printed ABS and PLA Scaffolds for Cartilage and Nucleus Pulposus Tissue Regeneration

    OpenAIRE

    Rosenzweig, Derek H.; Carelli, Eric; Steffen, Thomas; Jarzem, Peter; Haglund, Lisbet

    2015-01-01

    Painful degeneration of soft tissues accounts for high socioeconomic costs. Tissue engineering aims to provide biomimetics recapitulating native tissues. Biocompatible thermoplastics for 3D printing can generate high-resolution structures resembling tissue extracellular matrix. Large-pore 3D-printed acrylonitrile butadiene styrene (ABS) and polylactic acid (PLA) scaffolds were compared for cell ingrowth, viability, and tissue generation. Primary articular chondrocytes and nucleus pulposus (N...

  15. First Resolved Images of the Mira AB Symbiotic Binary at Centimeter Wavelengths

    OpenAIRE

    Matthews, Lynn D.; Karovska, Margarita

    2005-01-01

    We report the first spatially resolved radio continuum measurements of the Mira AB symbiotic binary system, based on observations obtained with the Very Large Array (VLA). This is the first time that a symbiotic binary has been resolved unambiguously at centimeter wavelengths. We describe the results of VLA monitoring of both stars over a ten month period, together with constraints on their individual spectral energy distributions, variability, and radio emission mechanisms. The emission from...

  16. REFORMASI SISTEM AKUNTANSI CASH BASIS MENUJU SISTEM AKUNTANSI ACCRUAL BASIS

    Directory of Open Access Journals (Sweden)

    Yuri Rahayu

    2016-03-01

    Full Text Available Abstract –  Accounting reform movement was born with the aim of structuring the direction of improvement . This movement is characterized by the enactment of the Act of 2003 and Act 1 of 2004, which became the basis of the birth of Government Regulation No.24 of 2005 on Government Accounting Standards ( SAP . The general,  accounting is based on two systems,  the cash basis  and the accrual basis. The facts speak far students still at problem with differences to the two methods that result in a lack of understanding on the treatment system for recording. The purpose method of research is particularly relevant to student references who are learning basic accounting so that it can provide information and more meaningful understanding of the accounting method cash basis and Accrual basis. This research was conducted through a normative approach, by tracing the document that references a study/library that combines source of reference that can be believed either from books and the internet are processed with a foundation of knowledge and experience of the author. The conclusion can be drawn that basically to be able to understand the difference of the system and the Cash Basis accrual student base treatment requires an understanding of both methods. To be able to have the ability and understanding of both systems required reading exercises and reference sources.   Keywords : Reform, cash basis, accrual basis   Abstrak - Gerakan reformasi akuntansi dilahirkan dengan tujuan penataan ke arah perbaikan. Gerakan ini  ditandai dengan dikeluarkannya  Undang-Undang tahun 2003 dan Undang-Undang No.1 Tahun 2004  yang menjadi dasar lahirnya Peraturan Pemerintah No.24 Tahun 2005 tentang Standar Akuntansi Pemerintah (SAP . Pada umumnya pencatatan akuntansi di dasarkan pada dua sistem yaitu basis kas (Cash Basis dan basis akrual  (Accrual Basis. Fakta berbicara Selama ini mahasiswa masih dibinggungkan dengan perbedaan ke dua metode itu sehingga

  17. Ramsdellite-structured LiTiO 2: A new phase predicted from ab initio calculations

    Science.gov (United States)

    Koudriachova, M. V.

    2008-06-01

    A new phase of highly lithiated titania with potential application as an anode in Li-rechargeable batteries is predicted on the basis of ab initio calculations. This phase has a composition LiTiO2 and may be accessed through electrochemical lithiation of ramsdellite-structured TiO2 at the lowest potential reported for titanium dioxide based materials. The potential remains constant over a wide range of Li-concentrations. The new phase is metastable with respect to a tetragonally distorted rock salt structure, which hitherto has been the only known polymorph of LiTiO2.

  18. Exploring proton transfer in 1,2,3-triazole-triazolium dimer with ab initio method

    Science.gov (United States)

    Li, Ailin; Yan, Tianying; Shen, Panwen

    Ab initio calculations are utilized to search for transition state structures for proton transfer in the 1,2,3-triazole-triazolium complexes on the basis of optimized dimers. The result suggests six transition state structures for single proton transfer in the complexes, most of which are coplanar. The energy barriers, between different stable and transition states structures with zero point energy (ZPE) corrections, show that proton transfer occurs at room temperature with coplanar configuration that has the lowest energy. The results clearly support that reorientation gives triazole flexibility for proton transfer.

  19. Exploring proton transfer in 1,2,3-triazole-triazolium dimer with ab initio method

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ailin; Yan, Tianying; Shen, Panwen [Department of Material Chemistry, Institute of New Energy Material Chemistry, Nankai University, Tianjin, 300071 (China)

    2011-02-01

    Ab initio calculations are utilized to search for transition state structures for proton transfer in the 1,2,3-triazole-triazolium complexes on the basis of optimized dimers. The result suggests six transition state structures for single proton transfer in the complexes, most of which are coplanar. The energy barriers, between different stable and transition states structures with zero point energy (ZPE) corrections, show that proton transfer occurs at room temperature with coplanar configuration that has the lowest energy. The results clearly support that reorientation gives triazole flexibility for proton transfer. (author)

  20. ABS, MBS and CDO compared : An empirical analysis

    NARCIS (Netherlands)

    Vink, D.; Thibeault, A.

    2008-01-01

    The capital market in which the asset-backed securities are issued and traded is composed of three main categories: ABS, MBS and CDOs. We were able to examine a total number of 3,951 loans (worth €730.25 billion) of which 1,129 (worth €208.94 billion) have been classified as ABS. MBS issues

  1. ABS, MBS and CDO pricing comparisons : An empirical analysis

    NARCIS (Netherlands)

    Vink, D.; Thibeault, A.

    2008-01-01

    The capital market in which asset-backed securities are issued and traded is composed of three main categories: ABS, MBS and CDOs. The authors examined a total of 3,466 loans (worth €548.51 billion) of which 1,102 (worth €163.90 billion) have been classified as ABS. MBS issues represent 1,782 issues

  2. Polyvalent horse F(Ab`) 2 snake antivenom: Development of ...

    African Journals Online (AJOL)

    F(ab´)2 fragments were further purified by Q-Fast Flow chromatography, concentrated by molecular ultrafiltration and sterilized by filtration through 0.22 m membranes. The resulting F(ab´)2 preparations were rich in intact L and in pieces of H IgG(T) chains, as demonstrated by electrophoresis and Western blot and exhibited ...

  3. 12 CFR Appendixes A-B to Part 41 - [Reserved

    Science.gov (United States)

    2010-01-01

    ... 12 Banks and Banking 1 2010-01-01 2010-01-01 false [Reserved] A Appendixes A-B to Part 41 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY FAIR CREDIT REPORTING Appendixes A-B to Part 41 [Reserved] ...

  4. Report on enrichment work at AB Atomenergi, 1965-1978

    International Nuclear Information System (INIS)

    Maartensson, M.

    1978-11-01

    A review of the Rand D performed at AB Atomenergi (now Studsvik Energiteknik AB) in the field of enrichment during the period 1965-1978. The report also describes the international development, and discusses the possibilities for continued Swedish efforts in this area. (L.E.)

  5. A Case of Laptop Computer-Induced Erythema Ab Igne

    Directory of Open Access Journals (Sweden)

    Nurettin Özgür Doğan

    2014-12-01

    Full Text Available Erythema ab igne, also known as toasted skin syndrome, is a skin reaction characterized by reticulate erythema, brown pigmentation, and telangiectasia. In some cases, epidermal atrophy and scaling are also identified. The condition is usually caused by prolonged exposure to a source of heat or infrared radiation. Here, we report a case of erythema ab igne associated with laptop computer use.

  6. CRY 1AB trangenic cowpea obtained by nodal electroporation ...

    African Journals Online (AJOL)

    Electroporation-mediated genetic transformation was used to introduce Cry 1 Ab insecticidal gene into cowpea. Nodal buds were electroporated in planta with a plasmid carrying the Cry 1Ab and antibiotic resistance npt II genes driven by a 35S CaMV promoter. T1 seeds derived from electroporated branches were selected ...

  7. Proper construction of ab initio global potential surfaces with accurate long-range interactions

    International Nuclear Information System (INIS)

    Ho, Tak-San; Rabitz, Herschel

    2000-01-01

    An efficient procedure based on the reproducing kernel Hilbert space interpolation method is presented for constructing intermolecular potential energy surfaces (PES) using not only calculated ab initio data but also a priori information on long-range interactions. Explicitly, use of the reciprocal power reproducing kernel on the semiinfinite interval [0,∞) yields a set of exact linear relations between dispersion (multipolar) coefficients and PES data points at finite internuclear separations. Consequently, given a combined set of ab initio data and the values of dispersion (multipolar) coefficients, the potential interpolation problem subject to long-range interaction constraints can be solved to render globally smooth, asymptotically accurate ab initio potential energy surfaces. Very good results have been obtained for the one-dimensional He-He potential curve and the two-dimensional Ne-CO PES. The construction of the Ne-CO PES was facilitated by invoking a new reproducing kernel for the angular coordinate based on the optimally stable and shape-preserving Bernstein basis functions. (c) 2000 American Institute of Physics

  8. Serious Gaming for Test & Evaluation of Clean-Slate (Ab Initio) National Airspace System (NAS) Designs

    Science.gov (United States)

    Allen, B. Danette; Alexandrov, Natalia

    2016-01-01

    Incremental approaches to air transportation system development inherit current architectural constraints, which, in turn, place hard bounds on system capacity, efficiency of performance, and complexity. To enable airspace operations of the future, a clean-slate (ab initio) airspace design(s) must be considered. This ab initio National Airspace System (NAS) must be capable of accommodating increased traffic density, a broader diversity of aircraft, and on-demand mobility. System and subsystem designs should scale to accommodate the inevitable demand for airspace services that include large numbers of autonomous Unmanned Aerial Vehicles and a paradigm shift in general aviation (e.g., personal air vehicles) in addition to more traditional aerial vehicles such as commercial jetliners and weather balloons. The complex and adaptive nature of ab initio designs for the future NAS requires new approaches to validation, adding a significant physical experimentation component to analytical and simulation tools. In addition to software modeling and simulation, the ability to exercise system solutions in a flight environment will be an essential aspect of validation. The NASA Langley Research Center (LaRC) Autonomy Incubator seeks to develop a flight simulation infrastructure for ab initio modeling and simulation that assumes no specific NAS architecture and models vehicle-to-vehicle behavior to examine interactions and emergent behaviors among hundreds of intelligent aerial agents exhibiting collaborative, cooperative, coordinative, selfish, and malicious behaviors. The air transportation system of the future will be a complex adaptive system (CAS) characterized by complex and sometimes unpredictable (or unpredicted) behaviors that result from temporal and spatial interactions among large numbers of participants. A CAS not only evolves with a changing environment and adapts to it, it is closely coupled to all systems that constitute the environment. Thus, the ecosystem that

  9. ESR Studies and Dating of Egyptian Gypsum at Ras Mala'ab, Sinai, Egypt

    International Nuclear Information System (INIS)

    Abdel-Monem, A. A.; Abdei-Razek, Y. A.; Rasheed, N. M.; Hassan, G.M.; Eissa, H.M.; El-Morsy, M.

    2007-01-01

    A gypsum sample from the famous gypsum-anhydrite evaporitic deposit composing the Ras Mala'ab Formation, Upper Miocene, occurring at Ras Mala'ab, on the east coast of the Gulf of Suez, was subjected to (ESR) dosimetric studies. Also, (ESR) was used to date the formation or most recent recrystallization of that gypsum. The gypsum derivative (ESR) spectrum is characterized by the large broad Fe 2+ signal (g=2.50) and HF-sixtet Mn 2+ signals. Only the characteristic gypsum signal (G l, g=2.0040) was detected between the third and fourth lines of the HF-Mn 2+ which is attributed to the electron-center SO 3 - . This signal was sensitive to artificial γ-irradiation and showed significant enhancement using a γ-dose of 550 Gy. Also, the signal was very stable up to 400 o C. The gypsum sample with a total dose (TD) of 1500 Gy, determined graphically by extrapolating the linear relationship between defect concentration and the artificial γ-doses for (G l, g=2.0040) and an annual dose (D) due to cosmic rays (0.3 mGy), yielded an age of 5.00 Ma. This could mean the age of formation or latest recrystallization of this gypsum deposit. The geologic age assignment of the Ras Mala'ab Group including the evaporitic gypsum unit, is Middle to Late Miocene. It is directly overlain by the Pliocene elastics at the locality of Ras Mala'ab. This might suggest that these evaporitic gypsum facies represent the top of the Miocene in the Gulf of Suez area, since the Miocene-Pliocene boundary is now put at 5.00-5.50 Ma ago. Therefore, the ESR age of the Ras Mala'ab gypsum is consistent with the geologic age assignment

  10. Undoing Gender through Legislation and Schooling: The Case of AB 537 and AB 394 in California, USA

    Science.gov (United States)

    Knotts, Greg

    2009-01-01

    This article investigates California laws AB 537: The Student Safety and Violence Prevention Act of 2000, and the recently enacted AB 394: Safe Place to Learn Act. Both demand that gender identity and sexual orientation be added to the lexicon of anti-harassment protection in public education. However, despite these progressive measures, schools…

  11. Ab initio structural and spectroscopic study of HPS{sup x} and HSP{sup x} (x = 0,+1,−1) in the gas phase

    Energy Technology Data Exchange (ETDEWEB)

    Yaghlane, Saida Ben [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications – LSAMA, Université de Tunis, Tunis (Tunisia); Cotton, C. Eric; Francisco, Joseph S., E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr [Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 49707 (United States); Linguerri, Roberto; Hochlaf, Majdi, E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr [Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 bd Descartes, 77454 Marne-la-Vallée (France)

    2013-11-07

    Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS{sup x} and HSP{sup x} (x = −1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality. By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including τ, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm{sup −1} above the minima of the corresponding PESs.

  12. Authorization Basis Safety Classification of Transfer Bay Bridge Crane at the 105-K Basins

    International Nuclear Information System (INIS)

    CHAFFEE, G.A.

    2000-01-01

    This supporting document provides the bases for the safety classification for the K Basin transfer bay bridge crane and the bases for the Structures, Systems, and Components (SSC) safety classification. A table is presented that delineates the safety significant components. This safety classification is based on a review of the Authorization Basis (AB). This Authorization Basis review was performed regarding AB and design baseline issues. The primary issues are: (1) What is the AB for the safety classification of the transfer bay bridge crane? (2) What does the SSC safety classification ''Safety Significant'' or ''Safety Significant for Design Only'' mean for design requirements and quality requirements for procurement, installation and maintenance (including replacement of parts) activities for the crane during its expected life time? The AB information on the crane was identified based on review of Department of Energy--Richland Office (RL) and Spent Nuclear Fuel (SNF) Project correspondence, K Basin Safety Analysis Report (SAR) and RL Safety Evaluation Reports (SERs) of SNF Project SAR submittals. The relevant correspondence, actions and activities taken and substantive directions or conclusions of these documents are provided in Appendix A

  13. A genetic basis for the inviability of hybrids between sibling species of Drosophila

    International Nuclear Information System (INIS)

    Hutter, P.; Roote, J.; Ashburner, M.

    1990-01-01

    An X-ray induced mutation of Drosophila melanogaster whose only known effect is the rescue of otherwise lethal interspecific hybrids has been characterized. This mutation, Hmr, maps to 1-31.84 (9D1-9E4). Hmr may be the consequence of a P element insertion. It rescues hybrid males from the cross of D. melanogaster females to males of its three sibling species, D. simulans, D. mauritiana and D. sechellia. This rescue is recessive, since hybrid males that carry both Hmr and a duplication expected to be Hmr + are not rescued. Hmr also rescues the otherwise inviable female hybrids from the cross of compound-X D. melanogaster females to males of its sibling species. This rescue is also recessive, since a compound-X heterozygous for Hmr does not rescue. Another mutation, discovered on the In(1)AB chromosome of D. melanogaster, is also found to rescue normally inviable species hybrids: unlike Hmr, however, In(1)AB rescues hybrid females from the cross of In(1)AB/Y males to sibling females, as well as hybrid males from the cross of In(1)AB females to sibling males. These data are interpreted on the basis of a model for the genetic basis of hybrid inviability of complementary genes

  14. ABCOVE program: preliminary results of tests AB5 and AB6

    International Nuclear Information System (INIS)

    Hilliard, R.K.; Muhlestein, L.D.

    1984-01-01

    A program for aerosol behavior code validation and evaluation (ABCOVE) is in progress in the United States. Purpose of the ABCOVE program is to provide a basis for judging the adequacy of existing aerosol behavior computer codes to describe inherent aerosol behavior in containment buildings during postulated breeder reactor accidents. The program involves pretest calculations by code developers and users, large-scale confirmatory tests in the 850-m 3 containment vessel of the Containment Systems Test Facility (CSTF), and blind post-test analyses and comparisons with experimental data. Two ABCOVE tests have been performed in the CSTF to date. In the first test, a single-species aerosol was used, with the aerosol being generated by spraying sodium at a high rate into an air atmosphere. In the second test, the experimental conditions simulated an accident environment in which a fission product aerosol, NaI, was released in the presence of a sodium fire. Pretest computer code predictions were made by seven organizations using eight computer codes (HAA-3, HAA-4, HAARM-3, SOFIA, QUICK, QUICKM, MAEROS, and CONTAIN)

  15. Large ethics.

    Science.gov (United States)

    Chambers, David W

    2008-01-01

    This essay presents an alternative to the traditional view that ethics means judging individual behavior against standards of right and wrong. Instead, ethics is understood as creating ethical communities through the promises we make to each other. The "aim" of ethics is to demonstrate in our own behavior a credible willingness to work to create a mutually better world. The "game" of ethics then becomes searching for strategies that overlap with others' strategies so that we are all better for intending to act on a basis of reciprocal trust. This is a difficult process because we have partial, simultaneous, shifting, and inconsistent views of the world. But despite the reality that we each "frame" ethics in personal terms, it is still possible to create sufficient common understanding to prosper together. Large ethics does not make it a prerequisite for moral behavior that everyone adheres to a universally agreed set of ethical principles; all that is necessary is sufficient overlap in commitment to searching for better alternatives.

  16. SdAb heterodimer formation using leucine zippers

    Science.gov (United States)

    Goldman, Ellen R.; Anderson, George P.; Brozozog-Lee, P. Audrey; Zabetakis, Dan

    2013-05-01

    Single domain antibodies (sdAb) are variable domains cloned from camel, llama, or shark heavy chain only antibodies, and are among the smallest known naturally derived antigen binding fragments. SdAb derived from immunized llamas are able to bind antigens with high affinity, and most are capable of refolding after heat or chemical denaturation to bind antigen again. We hypothesized that the ability to produce heterodimeric sdAb would enable reagents with the robust characteristics of component sdAb, but with dramatically improved overall affinity through increased avidity. Previously we had constructed multimeric sdAb by genetically linking sdAb that bind non-overlapping epitopes on the toxin, ricin. In this work we explored a more flexible approach; the construction of multivalent binding reagents using multimerization domains. We expressed anti-ricin sdAb that recognize different epitopes on the toxin as fusions with differently charged leucine zippers. When the initially produced homodimers are mixed the leucine zipper domains will pair to produce heterodimers. We used fluorescence resonance energy transfer to confirm heterodimer formation. Surface plasmon resonance, circular dichroism, enzyme linked immunosorbent assays, and fluid array assays were used to characterize the multimer constructs, and evaluate their utility in toxin detection.

  17. Ab interno trabeculectomy in the adult patient.

    Science.gov (United States)

    SooHoo, Jeffrey R; Seibold, Leonard K; Kahook, Malik Y

    2015-01-01

    Glaucoma is a potentially blinding disease that affects millions of people worldwide. The mainstay of treatment is lowering of intraocular pressure (IOP) through the use of medications, laser and/or incisional surgery. The trabecular meshwork (TM) is thought to be the site of significant resistance to aqueous outflow in open angle glaucoma. Theoretically, an incision through TM or TM removal should decrease this resistance and lead to a significant reduction in IOP. This approach, commonly referred to as goniotomy or trabeculotomy, has been validated in the pediatric population and has been associated with long-term IOP control. In adults, however, removal of TM tissue has been historically associated with more limited and short-lived success. More recent evidence, reveals that even adult patients may benefit significantly from removal of diseased TM tissue and can lead to a significant reduction in IOP that is long-lasting and safe. In this review, we discuss current evidence and techniques for ab interno trabeculectomy using various devices in the adult patient.

  18. Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

    International Nuclear Information System (INIS)

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

    2015-01-01

    Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems

  19. Atomic defects in monolayer WSe2 tunneling FETs studied by systematic ab initio calculations

    Science.gov (United States)

    Wu, Jixuan; Fan, Zhiqiang; Chen, Jiezhi; Jiang, Xiangwei

    2018-05-01

    Atomic defects in monolayer WSe2 tunneling FETs (TFETs) are studied through systematic ab initio calculations aiming at performance predictions and enhancements. The effects of various defect positions and different passivation atoms are characterized in WSe2 TFETs by rigorous ab initio quantum transport simulations. It is suggested that the Se vacancy (VSe) defect located in the gate-controlled channel region tends to increase the OFF current (I off), whereas it can be well suppressed by oxygen passivation. It is demonstrated that chlorine (Cl) passivation at the source-side tunneling region can largely suppress I off, leading to an impressively improved on–off ratio (I on/I off) compared with that without any defect. However, it is also observed that randomly positioned atomic defects tend to induce significant fluctuation of the TFET output. Further discussions are made with focus on the performance-variability trade-off for robust circuit design.

  20. Optimized expression and purification of NavAb provide the structural insight into the voltage dependence.

    Science.gov (United States)

    Irie, Katsumasa; Haga, Yukari; Shimomura, Takushi; Fujiyoshi, Yoshinori

    2018-01-01

    Voltage-gated sodium channels are crucial for electro-signalling in living systems. Analysis of the molecular mechanism requires both fine electrophysiological evaluation and high-resolution channel structures. Here, we optimized a dual expression system of NavAb, which is a well-established standard of prokaryotic voltage-gated sodium channels, for E. coli and insect cells using a single plasmid vector to analyse high-resolution protein structures and measure large ionic currents. Using this expression system, we evaluated the voltage dependence and determined the crystal structures of NavAb wild-type and two mutants, E32Q and N49K, whose voltage dependence were positively shifted and essential interactions were lost in voltage sensor domain. The structural and functional comparison elucidated the molecular mechanisms of the voltage dependence of prokaryotic voltage-gated sodium channels. © 2017 Federation of European Biochemical Societies.

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

    Czech Academy of Sciences Publication Activity Database

    Zahradník, Rudolf; Šroubková, Libuše

    2005-01-01

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

  2. Ab initio derivation of model energy density functionals

    International Nuclear Information System (INIS)

    Dobaczewski, Jacek

    2016-01-01

    I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application allows for linking properties of finite nuclei, determined by using the nuclear nonlocal Gogny functional, to the coupling constants of the quasilocal Skyrme functional. The method does not rely on properties of infinite fermion systems but on the ab initio calculations in finite systems. It also allows for quantifying merits of different model EDFs in describing the ab initio results. (letter)

  3. [Kidney allotransplantation from the AB0-incompatible donors].

    Science.gov (United States)

    Goriaĭnov, V A; Kaabak, M M; Babenko, N N; Shishlo, L A; Morozova, M M; Ragimov, A A; Dazhkova, N G; Salimov, E L

    2013-01-01

    The experience of 28 kidney allotransplantations from the AB0-incompatible donors was analyzed. The comparative group consisted of 38 patients, who received the AB0-compatible organ. The results were assessed using the following parameters: renal function, morphology of the biopsy samples of the transplanted kidney and actuary survival of the recipients with functioning transplants in both groups. The comparative analysis showed no significant difference between the two groups, giving the right to consider the kidney allotransplantation from the AB0-incompatible donors safe and effective.

  4. Monoclonal antibody proteomics: use of antibody mimotope displaying phages and the relevant synthetic peptides for mAb scouting.

    Science.gov (United States)

    Hajdú, István; Flachner, Beáta; Bognár, Melinda; Végh, Barbara M; Dobi, Krisztina; Lőrincz, Zsolt; Lázár, József; Cseh, Sándor; Takács, László; Kurucz, István

    2014-08-01

    Monoclonal antibody proteomics uses nascent libraries or cloned (Plasmascan™, QuantiPlasma™) libraries of mAbs that react with individual epitopes of proteins in the human plasma. At the initial phase of library creation, cognate protein antigen and the epitope interacting with the antibodies are not known. Scouting for monoclonal antibodies (mAbs) with the best binding characteristics is of high importance for mAb based biomarker assay development. However, in the absence of the identity of the cognate antigen the task represents a challenge. We combined phage display, and surface plasmon resonance (Biacore) experiments to test whether specific phages and the respective mimotope peptides obtained from large scale studies are applicable to determine key features of antibodies for scouting. We show here that mAb captured phage-mimotope heterogeneity that is the diversity of the selected peptide sequences, is inversely correlated with an important binding descriptor; the off-rate of the antibodies and that represents clues for driving the selection of useful mAbs for biomarker assay development. Carefully chosen synthetic mimotope peptides are suitable for specificity testing in competitive assays using the target proteome, in our case the human plasma. Copyright © 2014 Elsevier B.V. All rights reserved.

  5. Establishment and comparison of four constitutive relationships of PC/ABS from low to high uniaxial strain rates

    Science.gov (United States)

    Wang, Haitao; Zhang, Yun; Huang, Zhigao; Tang, Zhongbin; Wang, Yanpei; Zhou, Huamin

    2017-10-01

    The objective of this paper is to accurately predict the rate/temperature-dependent deformation of a polycarbonate (PC) and acrylonitrile-butadiene-styrene (ABS) blend at low, moderate, and high strain rates for various temperatures. Four constitutive models have been employed to predict stress-strain responses of PC/ABS under these conditions, including the DSGZ model, the original Mulliken-Boyce (M-B) model, the modified M-B model, and an adiabatic model named the Wang model. To more accurately capture the large deformation of PC/ABS under the high strain rate loading, the original M-B model is modified by allowing for the evolution of the internal shear strength. All of the four constitutive models above have been implemented in the finite element software ABAQUS/Explicit. A comparison of prediction accuracies of the four constitutive models over a wide range of strain rates and temperatures has been presented. The modified M-B model is observed to be more accurate in predicting the deformation of PC/ABS at high strain rates for various temperatures than the original M-B model, and the Wang model is demonstrated to be the most accurate in simulating the deformation of PC/ABS at low, moderate, and high strain rates for various temperatures.

  6. J-type Carbon Stars: A Dominant Source of {sup 14}N-rich Presolar SiC Grains of Type AB

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Nan; Nittler, Larry R.; Alexander, Conel M. O’D.; Wang, Jianhua [Department of Terrestrial Magnetism, Carnegie Institution for Science, Washington, DC 20015 (United States); Stephan, Thomas; Boehnke, Patrick; Davis, Andrew M.; Trappitsch, Reto; Pellin, Michael J., E-mail: nliu@carnegiescience.edu [Department of the Geophysical Sciences, The University of Chicago, Chicago, IL 60637 (United States)

    2017-07-20

    We report Mo isotopic data of 27 new presolar SiC grains, including 12 {sup 14}N-rich AB ({sup 14}N/{sup 15}N > 440, AB2) and 15 mainstream (MS) grains, and their correlated Sr and Ba isotope ratios when available. Direct comparison of the data for the MS grains, which came from low-mass asymptotic giant branch (AGB) stars with large s -process isotope enhancements, with the AB2 grain data demonstrates that AB2 grains show near-solar isotopic compositions and lack s -process enhancements. The near-normal Sr, Mo, and Ba isotopic compositions of AB2 grains clearly exclude born-again AGB stars, where the intermediate neutron-capture process ( i -process) takes place, as their stellar source. On the other hand, low-mass CO novae and early R- and J-type carbon stars show {sup 13}C and {sup 14}N excesses but no s -process enhancements and are thus potential stellar sources of AB2 grains. Because both early R-type carbon stars and CO novae are rare objects, the abundant J-type carbon stars (10%–15% of all carbon stars) are thus likely to be a dominant source of AB2 grains.

  7. J-type Carbon Stars: A Dominant Source of 14 N-rich Presolar SiC Grains of Type AB

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Nan; Stephan, Thomas; Boehnke, Patrick; Nittler, Larry R.; Alexander, Conel M. O’D.; Wang, Jianhua; Davis, Andrew M.; Trappitsch, Reto; Pellin, Michael J.

    2017-07-20

    We report Mo isotopic data of 27 new presolar SiC grains, including 12 N-14-rich AB (N-14/N-15 > 440, AB2) and 15 mainstream (MS) grains, and their correlated Sr and Ba isotope ratios when available. Direct comparison of the data for the MS grains, which came from low-mass asymptotic giant branch (AGB) stars with large s-process isotope enhancements, with the AB2 grain data demonstrates that AB2 grains show near-solar isotopic compositions and lack s-process enhancements. The near-normal Sr, Mo, and Ba isotopic compositions of AB2 grains clearly exclude born-again AGB stars, where the intermediate neutron-capture process (i-process) takes place, as their stellar source. On the other hand, low-mass CO novae and early R-and J-type carbon stars show C-13 and N-14 excesses but no s-process enhancements and are thus potential stellar sources of AB2 grains. Because both early R-type carbon stars and CO novae are rare objects, the abundant J-type carbon stars (10%-15% of all carbon stars) are thus likely to be a dominant source of AB2 grains.

  8. Ab initio modeling of the motional Stark effect on MAST

    International Nuclear Information System (INIS)

    De Bock, M. F. M.; Conway, N. J.; Walsh, M. J.; Carolan, P. G.; Hawkes, N. C.

    2008-01-01

    A multichord motional Stark effect (MSE) system has recently been built on the MAST tokamak. In MAST the π and σ lines of the MSE spectrum overlap due to the low magnetic field typical for present day spherical tokamaks. Also, the field curvature results in a large change in the pitch angle over the observation volume. The measured polarization angle does not relate to one local pitch angle but to an integration over all pitch angles in the observation volume. The velocity distribution of the neutral beam further complicates the measurement. To take into account volume effects and velocity distribution, an ab initio code was written that simulates the MSE spectrum on MAST. The code is modular and can easily be adjusted for other tokamaks. The code returns the intensity, polarized fraction, and polarization angle as a function of wavelength. Results of the code are presented, showing the effect on depolarization and wavelength dependence of the polarization angle. The code is used to optimize the design and calibration of the MSE diagnostic.

  9. Predicting lattice thermal conductivity with help from ab initio methods

    Science.gov (United States)

    Broido, David

    2015-03-01

    The lattice thermal conductivity is a fundamental transport parameter that determines the utility a material for specific thermal management applications. Materials with low thermal conductivity find applicability in thermoelectric cooling and energy harvesting. High thermal conductivity materials are urgently needed to help address the ever-growing heat dissipation problem in microelectronic devices. Predictive computational approaches can provide critical guidance in the search and development of new materials for such applications. Ab initio methods for calculating lattice thermal conductivity have demonstrated predictive capability, but while they are becoming increasingly efficient, they are still computationally expensive particularly for complex crystals with large unit cells . In this talk, I will review our work on first principles phonon transport for which the intrinsic lattice thermal conductivity is limited only by phonon-phonon scattering arising from anharmonicity. I will examine use of the phase space for anharmonic phonon scattering and the Grüneisen parameters as measures of the thermal conductivities for a range of materials and compare these to the widely used guidelines stemming from the theory of Liebfried and Schölmann. This research was supported primarily by the NSF under Grant CBET-1402949, and by the S3TEC, an Energy Frontier Research Center funded by the US DOE, office of Basic Energy Sciences under Award No. DE-SC0001299.

  10. Physical properties of molybdenum monoboride: Ab-initio study

    Science.gov (United States)

    Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

    2018-02-01

    The Ab initio investigations on structural, electronic, optical and thermal properties of MoB have been reported using full potential linearised-augmented plane wave method within the framework of density functional theory. The exchange and correlation potentials were calculated using the Perdew-Burke-Ernzerhof-Sol generalised gradient approximation. The calculated equilibrium lattice constants and cell volume are in excellent agreement with the experimental results as compared to the available theoretical data. Electronic band structure shows that MoB is metallic in nature. From the partial densities of states of MoB it has been found that major contribution on the Fermi level is due to Mo-4d states. Among the reported optical parameters the large value of reflectivity at low energy shows that MoB can be used as a coating material in IR region. Maximum absorption in extreme UV region shows that it can be used in production of electricity through solar power in space vehicles. Various thermal properties have been calculated in a wide temperature range at high pressures. Change in thermal expansion coefficient with respect to temperature shows that anharmonic effect in MoB is very weak at high temperature. The optical and thermal properties of MoB are presented for the first time in this work.

  11. Ab initio transport across bismuth selenide surface barriers

    KAUST Repository

    Narayan, Awadhesh

    2014-11-24

    © 2014 American Physical Society. We investigate the effect of potential barriers in the form of step edges on the scattering properties of Bi2Se3(111) topological surface states by means of large-scale ab initio transport simulations. Our results demonstrate the suppression of perfect backscattering, while all other scattering processes, which do not entail a complete spin and momentum reversal, are allowed. Furthermore, we find that the spin of the surface state develops an out-of-plane component as it traverses the barrier. Our calculations reveal the existence of quasibound states in the vicinity of the surface barriers, which appear in the form of an enhanced density of states in the energy window corresponding to the topological state. For double barriers we demonstrate the formation of quantum well states. To complement our first-principles results we construct a two-dimensional low-energy effective model and illustrate its shortcomings. Our findings are discussed in the context of a number of recent experimental works.

  12. Ab initio modelling of methane hydrate thermophysical properties.

    Science.gov (United States)

    Jendi, Z M; Servio, P; Rey, A D

    2016-04-21

    The key thermophysical properties of methane hydrate were determined using ab initio modelling. Using density functional theory, the second-order elastic constants, heat capacity, compressibility, and thermal expansion coefficient were calculated. A wide and relevant range of pressure-temperature conditions were considered, and the structures were assessed for stability using the mean square displacement and radial distribution functions. Methane hydrate was found to be elastically isotropic with a linear dependence of the bulk modulus on pressure. Equally significant, multi-body interactions were found to be important in hydrates, and water-water interactions appear to strongly influence compressibility like in ice Ih. While the heat capacity of hydrate was found to be higher than that of ice, the thermal expansion coefficient was significantly lower, most likely due to the lower rigidity of hydrates. The mean square displacement gave important insight into stability, heat capacity, and elastic moduli, and the radial distribution functions further confirmed stability. The presented results provide a much needed atomistic thermoelastic characterization of methane hydrates and are essential input for the large-scale applications of hydrate detection and production.

  13. Ab initio molecular crystal structures, spectra, and phase diagrams.

    Science.gov (United States)

    Hirata, So; Gilliard, Kandis; He, Xiao; Li, Jinjin; Sode, Olaseni

    2014-09-16

    Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic optoelectronic materials and supramolecular assemblies. Recently, surprisingly simple yet extremely efficient, versatile, easily implemented, and systematically accurate electronic structure methods for molecular crystals have been developed. The methods, collectively referred to as the embedded-fragment scheme, divide a crystal into monomers and overlapping dimers and apply modern molecular electronic structure methods and software to these fragments of the crystal that are embedded in a self-consistently determined crystalline electrostatic field. They enable facile applications of accurate but otherwise prohibitively expensive ab initio molecular orbital theories such as Møller-Plesset perturbation and coupled-cluster theories to a broad range of properties of solids such as internal energies, enthalpies, structures, equation of state, phonon dispersion curves and density of states, infrared and Raman spectra (including band intensities and sometimes anharmonic effects), inelastic neutron scattering spectra, heat capacities, Gibbs energies, and phase diagrams, while accounting for many-body electrostatic (namely, induction or polarization) effects as well as two-body exchange and dispersion interactions from first principles. They can fundamentally alter the role of computing in the studies of molecular crystals in the same way ab initio molecular orbital theories have transformed research practices in gas-phase physical chemistry and synthetic chemistry in the last half century. In this Account, after a brief summary of formalisms and algorithms, we discuss applications of these methods performed in our group as compelling

  14. Revealing strategies of quorum sensing in Azospirillum brasilense strains Ab-V5 and Ab-V6.

    Science.gov (United States)

    Fukami, Josiane; Abrantes, Julia Laura Fernandes; Del Cerro, Pablo; Nogueira, Marco Antonio; Ollero, Francisco Javier; Megías, Manuel; Hungria, Mariangela

    2018-01-01

    Azospirillum brasilense is an important plant-growth promoting bacterium (PGPB) that requires several critical steps for root colonization, including biofilm and exopolysaccharide (EPS) synthesis and cell motility. In several bacteria these mechanisms are mediated by quorum sensing (QS) systems that regulate the expression of specific genes mediated by the autoinducers N-acyl-homoserine lactones (AHLs). We investigated QS mechanisms in strains Ab-V5 and Ab-V6 of A. brasilense, which are broadly used in commercial inoculants in Brazil. Neither of these strains carries a luxI gene, but there are several luxR solos that might perceive AHL molecules. By adding external AHLs we verified that biofilm and EPS production and cell motility (swimming and swarming) were regulated via QS in Ab-V5, but not in Ab-V6. Differences were observed not only between strains, but also in the specificity of LuxR-type receptors to AHL molecules. However, Ab-V6 was outstanding in indole acetic acid (IAA) synthesis and this molecule might mimic AHL signals. We also applied the quorum quenching (QQ) strategy, obtaining transconjugants of Ab-V5 and Ab-V6 carrying a plasmid with acyl-homoserine lactonase. When maize (Zea mays L.) was inoculated with the wild-type and transconjugant strains, plant growth was decreased with the transconjugant of Ab-V5-confirming the importance of an AHL-mediated QS system-but did not affect plant growth promotion by Ab-V6.

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

    Science.gov (United States)

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

    2016-04-21

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

  16. Cutaneous horn and thermal keratosis in erythema AB igne

    Directory of Open Access Journals (Sweden)

    Sood Apra

    2002-01-01

    Full Text Available A 46 - year - old Kashmiri lady developed erythema ab igne on both legs. She subsequently developed multiple keratoses and a cutaneous horn in the involved skin. An uncommon association of these three clinical conditions is being presented.

  17. Energy conservation campaign at Sandvik AB in Sandviken

    Energy Technology Data Exchange (ETDEWEB)

    Larsson, Rune

    1979-07-01

    Sandvik AB's performed an analysis showing oil consumption for steam production was increasing considerably. Energy conservation measures were implemented to decrease the oil consumption and to make lasting changes.

  18. Realization of prediction of materials properties by ab initio ...

    Indian Academy of Sciences (India)

    Unknown

    alization of the results of ab initio molecular dynamics simulation on atom insertion process to C60 and to carbon nanotube ... micro-clusters to estimate absolute highest occupied mo- .... To analyse the observed properties theoretically,.

  19. Ab Initio Predictions of Structures and Densities of Energetic Solids

    National Research Council Canada - National Science Library

    Rice, Betsy M; Sorescu, Dan C

    2004-01-01

    We have applied a powerful simulation methodology known as ab initio crystal prediction to assess the ability of a generalized model of CHNO intermolecular interactions to predict accurately crystal...

  20. Ab Initio Atomistic Thermodynamics for Surfaces: A Primer

    National Research Council Canada - National Science Library

    Rogal, Jutta; Reuter, Karsten

    2006-01-01

    .... These techniques are referred to as first-principles (or in latin: ab initio) to indicate that they do not rely on empirical or fitted parameters, which then makes them applicable for a wide range of realistic conditions...

  1. AB toxins: a paradigm switch from deadly to desirable.

    Science.gov (United States)

    Odumosu, Oludare; Nicholas, Dequina; Yano, Hiroshi; Langridge, William

    2010-07-01

    To ensure their survival, a number of bacterial and plant species have evolved a common strategy to capture energy from other biological systems. Being imperfect pathogens, organisms synthesizing multi-subunit AB toxins are responsible for the mortality of millions of people and animals annually. Vaccination against these organisms and their toxins has proved rather ineffective in providing long-term protection from disease. In response to the debilitating effects of AB toxins on epithelial cells of the digestive mucosa, mechanisms underlying toxin immunomodulation of immune responses have become the focus of increasing experimentation. The results of these studies reveal that AB toxins may have a beneficial application as adjuvants for the enhancement of immune protection against infection and autoimmunity. Here, we examine similarities and differences in the structure and function of bacterial and plant AB toxins that underlie their toxicity and their exceptional properties as immunomodulators for stimulating immune responses against infectious disease and for immune suppression of organ-specific autoimmunity.

  2. Diffusion of hydrogen interstitials in Zr based AB2 and mischmetal based AB5 alloys

    International Nuclear Information System (INIS)

    Mani, N; Ravi, N; Ramaprabhu, S

    2005-01-01

    The Zr based AB 2 alloys ZrMnFe 0.5 Ni 0.5 , ZrMnFe 0.5 Co 0.5 and mischmetal (Mm) based AB 5 alloy MmNi 3.5 Al 0.5 Fe 0.5 Co 0.5 have been prepared and characterized by means of powder x-ray diffractograms. The hydrogen absorption kinetics of these alloys have been studied in the temperature and pressure ranges 450-650 0 C and 10-100 mbar respectively with a maximum H to host alloy formula unit ratio of 0.01, using a pressure reduction technique. The diffusion coefficient of the hydrogen interstitials has been determined from hydrogen absorption kinetics experiments. The dependence of the diffusion coefficient on the alloy content has been discussed. For Mm based MmNi 3.5 Al 0.5 Fe 0.5 Co 0.5 alloy, the diffusion coefficient is about an order of magnitude higher than that of the Zr based alloys

  3. BWR NSSS design basis documentation

    International Nuclear Information System (INIS)

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

    2004-01-01

    In 1985 an incident at Toledo Edison's Davis Besse plant caused the U.S. Nuclear Regulatory Commission (NRC) to re-evaluate the technical information that the utilities had readily available to support the design of their plants. The Design Basis programs, currently on going in most U.S. utilities, have been the nuclear industry's response to the needs identified by this re-evaluation. In order to understand the Design Basis programs which have been implemented by the U.S. nuclear utilities, it is necessary to understand the problem as it was perceived by the nuclear industry (the utilities, the original NSSS designers and the regulators) after the Davis-Besse incident, the subsequent programs undertaken by the industry under the leadership of INPO and NUMARC, the NRC's actions, and the overall evolution of the industry's vision in relation to this problem. This paper presents the history of the design basis efforts from the first recognition of the problem by the NRC after the Davis-Besse incident, describes the actions taken by the NRC, INPO, NUMARC, the U.S. utilities and the NSSS designers, and brings the problem statement up-to-date in relation to the vision presently held by the U.S. nuclear industry. It then presents a technical discussion to develop a detailed definition of design basis information to support the problem statement. The information originally supplied by the NSSS designers during the plant design and construction is discussed as well as its relationship to the previously defined design basis information. This section of the paper concludes by defining the additional information needed by nuclear utilities to satisfy the requirements developed from the problem statement. Having developed a definition of the additional information (i.e., information not originally supplied during design and construction) required to solve the design basis problem as it is presently perceived by the U.S. nuclear industry, the paper then discusses design basis

  4. Report on the Personnel Dosimetry at AB Atomenergi during 1965

    International Nuclear Information System (INIS)

    Edvardsson, K.A.

    1966-10-01

    This report presents the results of the personnel dosimetry at AB Atomenergi during 1965. No doses exceeding the recommendations of ICRP were reported. For AB Atomenergi the average external total body dose during the year was 60 mrem which corresponds to 89.4 manrem. 31200 gamma films and 5850 neutron films were evaluated. 2067 urine analyses and 692 measurements of body activity were made

  5. Rescue of failed filtering blebs with ab interno trephination.

    Science.gov (United States)

    Shihadeh, Wisam A; Ritch, Robert; Liebmann, Jeffrey M

    2006-06-01

    We evaluated the effectiveness of ab interno automated trephination as a technique for rescuing failed mature filtering blebs. A retrospective chart review of 40 failed blebs of 38 patients who had a posttrephination follow-up period of at least 3 months was done. With success defined as intraocular pressure (IOP) control with other modalities of management. Complications were few. We believe that ab interno trephination is an excellent option for rescuing selected failed filtering blebs.

  6. The 2-alkyl-2H-indazole regioisomers of synthetic cannabinoids AB-CHMINACA, AB-FUBINACA, AB-PINACA, and 5F-AB-PINACA are possible manufacturing impurities with cannabimimetic activities

    OpenAIRE

    Longworth, Mitchell; Banister, Samuel D.; Mack, James B. C.; Glass, Michelle; Connor, Mark; Kassiou, Michael

    2016-01-01

    Indazole-derived synthetic cannabinoids (SCs) featuring an alkyl substituent at the 1-position and l-valinamide at the 3-carboxamide position (e.g., AB-CHMINACA) have been identified by forensic chemists around the world, and are associated with serious adverse health effects. Regioisomerism is possible for indazole SCs, with the 2-alkyl-2H-indazole regioisomer of AB-CHMINACA recently identified in SC products in Japan. It is unknown whether this regiosiomer represents a manufacturing impurit...

  7. Report on the Personnel Dosimetry at AB Atomenergi during 1965

    Energy Technology Data Exchange (ETDEWEB)

    Edvardsson, K A

    1966-10-15

    This report presents the results of the personnel dosimetry at AB Atomenergi during 1965. No doses exceeding the recommendations of ICRP were reported. For AB Atomenergi the average external total body dose during the year was 60 mrem which corresponds to 89.4 manrem. 31200 gamma films and 5850 neutron films were evaluated. 2067 urine analyses and 692 measurements of body activity were made.

  8. Genetic basis of chronic pancreatitis

    NARCIS (Netherlands)

    Jansen, JBMJ; Morsche, RT; van Goor, Harry; Drenth, JPH

    2002-01-01

    Background: Pancreatitis has a proven genetic basis in a minority of patients. Methods: Review of the literature on genetics of pancreatitis. Results: Ever since the discovery that in most patients with hereditary pancreatitis a mutation in the gene encoding for cationic trypsinogen (R122H) was

  9. Ellipsoidal basis for isotropic oscillator

    International Nuclear Information System (INIS)

    Kallies, W.; Lukac, I.; Pogosyan, G.S.; Sisakyan, A.N.

    1994-01-01

    The solutions of the Schroedinger equation are derived for the isotropic oscillator potential in the ellipsoidal coordinate system. The explicit expression is obtained for the ellipsoidal integrals of motion through the components of the orbital moment and Demkov's tensor. The explicit form of the ellipsoidal basis is given for the lowest quantum numbers. 10 refs.; 1 tab. (author)

  10. Molecular basis of familial hypercholesterolemia

    NARCIS (Netherlands)

    Bruikman, Caroline S.; Hovingh, Gerard K.; Kastelein, John J. P.

    2017-01-01

    Purpose of review To provide an overview about the molecular basis of familial hypercholesterolemia. Recent findings Familial hypercholesterolemia is a common hereditary cause of premature coronary heart disease. It has been estimated that 1 in every 250 individuals has heterozygous familial

  11. Basis reduction for layered lattices

    NARCIS (Netherlands)

    E.L. Torreão Dassen (Erwin)

    2011-01-01

    htmlabstractWe develop the theory of layered Euclidean spaces and layered lattices. With this new theory certain problems that usually are solved by using classical lattices with a "weighting" gain a new, more natural form. Using the layered lattice basis reduction algorithms introduced here these

  12. Mixtures of truncated basis functions

    DEFF Research Database (Denmark)

    Langseth, Helge; Nielsen, Thomas Dyhre; Rumí, Rafael

    2012-01-01

    In this paper we propose a framework, called mixtures of truncated basis functions (MoTBFs), for representing general hybrid Bayesian networks. The proposed framework generalizes both the mixture of truncated exponentials (MTEs) framework and the mixture of polynomials (MoPs) framework. Similar t...

  13. Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

    Science.gov (United States)

    Behzad, Somayeh

    2016-09-01

    Monolayer α-graphyne is a new two-dimensional carbon allotrope with many special features. In this work the electronic properties of AA- and AB-stacked bilayers of this material and then the optical properties are studied, using first principle plane wave method. The electronic spectrum has two Dirac cones for AA stacked bilayer α-graphyne. For AB-stacked bilayer, the interlayer interaction changes the linear bands into parabolic bands. The optical spectra of the most stable AB-stacked bilayer closely resemble to that of the monolayer, except for small shifts of peak positions and increasing of their intensity. For AB-stacked bilayer, a pronounced peak has been found at low energies under the perpendicular polarization. This peak can be clearly ascribed to the transitions at the Dirac point as a result of the small degeneracy lift in the band structure.

  14. Dominant Modes in Light Nuclei - Ab Initio View of Emergent Symmetries

    International Nuclear Information System (INIS)

    Draayer, J P; Dytrych, T; Launey, K D; Dreyfuss, A C; Langr, D

    2015-01-01

    An innovative symmetry-guided concept is discussed with a focus on emergent symmetry patterns in complex nuclei. In particular, the ab initio symmetry-adapted no-core shell model (SA-NCSM), which capitalizes on exact as well as partial symmetries that underpin the structure of nuclei, provides remarkable insight into how simple symmetry patterns emerge in the many-body nuclear dynamics from first principles. This ab initio view is complemented by a fully microscopic no-core symplectic shell-model framework (NCSpM), which, in turn, informs key features of the primary physics responsible for the emergent phenomena of large deformation and alpha-cluster substructures in studies of the challenging Hoyle state in Carbon-12 and enhanced collectivity in intermediate-mass nuclei. Furthermore, by recognizing that deformed configurations often dominate the low-energy regime, the SA-NCSM provides a strategy for determining the nature of bound states of nuclei in terms of a relatively small subspace of the symmetry-reorganized complete model space, which opens new domains of nuclei for ab initio investigations, namely, the intermediate-mass region, including isotopes of Ne, Mg, and Si

  15. 3D-Printed ABS and PLA Scaffolds for Cartilage and Nucleus Pulposus Tissue Regeneration

    Directory of Open Access Journals (Sweden)

    Derek H. Rosenzweig

    2015-07-01

    Full Text Available Painful degeneration of soft tissues accounts for high socioeconomic costs. Tissue engineering aims to provide biomimetics recapitulating native tissues. Biocompatible thermoplastics for 3D printing can generate high-resolution structures resembling tissue extracellular matrix. Large-pore 3D-printed acrylonitrile butadiene styrene (ABS and polylactic acid (PLA scaffolds were compared for cell ingrowth, viability, and tissue generation. Primary articular chondrocytes and nucleus pulposus (NP cells were cultured on ABS and PLA scaffolds for three weeks. Both cell types proliferated well, showed high viability, and produced ample amounts of proteoglycan and collagen type II on both scaffolds. NP generated more matrix than chondrocytes; however, no difference was observed between scaffold types. Mechanical testing revealed sustained scaffold stability. This study demonstrates that chondrocytes and NP cells can proliferate on both ABS and PLA scaffolds printed with a simplistic, inexpensive desktop 3D printer. Moreover, NP cells produced more proteoglycan than chondrocytes, irrespective of thermoplastic type, indicating that cells maintain individual phenotype over the three-week culture period. Future scaffold designs covering larger pore sizes and better mimicking native tissue structure combined with more flexible or resorbable materials may provide implantable constructs with the proper structure, function, and cellularity necessary for potential cartilage and disc tissue repair in vivo.

  16. 3D-Printed ABS and PLA Scaffolds for Cartilage and Nucleus Pulposus Tissue Regeneration.

    Science.gov (United States)

    Rosenzweig, Derek H; Carelli, Eric; Steffen, Thomas; Jarzem, Peter; Haglund, Lisbet

    2015-07-03

    Painful degeneration of soft tissues accounts for high socioeconomic costs. Tissue engineering aims to provide biomimetics recapitulating native tissues. Biocompatible thermoplastics for 3D printing can generate high-resolution structures resembling tissue extracellular matrix. Large-pore 3D-printed acrylonitrile butadiene styrene (ABS) and polylactic acid (PLA) scaffolds were compared for cell ingrowth, viability, and tissue generation. Primary articular chondrocytes and nucleus pulposus (NP) cells were cultured on ABS and PLA scaffolds for three weeks. Both cell types proliferated well, showed high viability, and produced ample amounts of proteoglycan and collagen type II on both scaffolds. NP generated more matrix than chondrocytes; however, no difference was observed between scaffold types. Mechanical testing revealed sustained scaffold stability. This study demonstrates that chondrocytes and NP cells can proliferate on both ABS and PLA scaffolds printed with a simplistic, inexpensive desktop 3D printer. Moreover, NP cells produced more proteoglycan than chondrocytes, irrespective of thermoplastic type, indicating that cells maintain individual phenotype over the three-week culture period. Future scaffold designs covering larger pore sizes and better mimicking native tissue structure combined with more flexible or resorbable materials may provide implantable constructs with the proper structure, function, and cellularity necessary for potential cartilage and disc tissue repair in vivo.

  17. The Optical Transmission Spectrum of the Inflated Hot Jupiter WASP-94Ab

    Science.gov (United States)

    Berta-Thompson, Zachory; Diamond-Lowe, Hannah; Osip, David; McDonald, Michael; Triaud, Amaury; Hellier, Coel; Gillon, Michael; Delrez, Laetitia; Queloz, Didier; Neveu-VanMalle, Marion; Demory, Brice-Olivier

    2018-01-01

    Exoplaneteers study the color of sunset on other planets, by measuring the wavelength-dependence of the fraction of starlight transmitted through the planets' atmospheres during transit. These transmission spectroscopy observations can reveal the molecular composition and aerosol distribution along the planet's day-night terminator. Here, we present new observations of the transmission spectrum of WASP-94Ab, an inflated hot Jupiter in a 3.95 day orbit around a bright 6200K, V=10.1 dwarf star. The star is in a visual binary with a nearly identical star (6100K, V=10.5) located 15" away. We observed three transits of WASP-94Ab with the Magellan/LDSS3C multiobject spectrograph, taking advantage of the nearby companion to correct for temporal variations in Earth's telluric spectrum. Thanks to the Magellan Clay telescope's large 6.5m aperture and WASP-94Ab's low surface gravity, we achieve a spectrophotometric precision (in units of atmospheric scale heights) that rivals Hubble/STIS spectroscopy of the famous and much brighter hot Jupiter system HD209458b. We highlight the valuable role ground-based telescopes can play for exoplanetary characterization in the TESS era.

  18. Relaxation of structural parameters and potential coefficients of nonrigid molecules. General symmetry properties and application to ab initio study of 1,2-difluoroethane

    Science.gov (United States)

    Ha, T.-K.; Günthard, H. H.

    1989-07-01

    Structural parameters like bond length, bond angles, etc. and harmonic and anharmonic potential coefficients of molecules with internal rotation, inversion or puckering modes are generally assumed to vary with the large amplitude internal coordinates in a concerted manner (relaxation). Taking the coordinate vectors of the nuclear configuration of semirigid molecules with relaxation (SRMRs) as functions of relaxing structural parameters and finite amplitude internal coordinate, the isometric group of SRMRs is discussed and the irreducible representations of the latter are shown to classify into engendered and nonengendered ones. On this basis a concept of equivalent sets of nuclei SRMRs is introduced and an analytical expression is derived which defines the most general functional form of relaxation increments of all common types of structural parameters compatible with isometric symmetry. This formula is shown to be a close analog of an analytical expression defining the transformations induced by the isometric group of infinitesimal internal coordinates associated with typical structural parameters. Furthermore analogous formulae are given for the most general form of the relaxation of harmonic potential coefficients as a function of finite internal coordinates. The general relations are illustrated by ab initio calculations for 1,2-difluoroethane at the MP4/DZP//HF/4-31G* level for twelve values of the dihedral angle including complete structure optimization. The potential to internal rotation is found to be in essential agreement with experimentally derived data. For a complete set of ab initio structural parameters the associated relaxation increments are represented as Fourier series, which are shown to confirm the form predicted by the general formula and the isometric group of 1,2-difluoroethane. Depending on type of the structural parameters (bond length, bond angles, etc.), the associated relaxation increments appear to follow some simple rules. Similarly

  19. Study on Exothermic Oxidation of Acrylonitrile-butadiene-styrene (ABS Resin Powder with Application to ABS Processing Safety

    Directory of Open Access Journals (Sweden)

    Jenq-Renn Chen

    2010-08-01

    Full Text Available Oxidative degradation of commercial grade ABS (Acrylonitrile-butadiene-styrene resin powders was studied by thermal analysis. The instabilities of ABS containing different polybutadiene (PB contents with respect to temperature were studied by Differential Scanning Calorimeter (DSC. Thermograms of isothermal test and dynamic scanning were performed. Three exothermic peaks were observed and related to auto-oxidation, degradation and oxidative decomposition, respectively. Onset temperature of the auto-oxidation was determined to be around 193 °C. However, threshold temperature of oxidation was found to be as low as 140 °C by DSC isothermal testing. Another scan of the powder after degeneration in air showed an onset temperature of 127 °C. Reactive hazards of ABS powders were verified to be the exothermic oxidation of unsaturated PB domains, not the SAN (poly(styrene-acrylonitrile matrix. Heat of oxidation was first determined to be 2,800 ± 40 J per gram of ABS or 4,720 ± 20 J per gram of PB. Thermal hazards of processing ABS powder are assessed by adiabatic temperature rise at process conditions. IR spectroscopy associated with heat of oxidation verified the oxidative mechanism, and these evidences excluded the heat source from the degradation of SAN. A specially prepared powder of ABS without adding anti-oxidant was analyzed by DSC for comparing the exothermic behaviors. Exothermic onset temperatures were determined to be 120 °C and 80 °C by dynamic scanning and isothermal test, respectively. The assessment successfully explained fires and explosions in an ABS powder dryer and an ABS extruder.

  20. Anti-CD25 mAb administration prevents spontaneous liver transplant tolerance.

    Science.gov (United States)

    Li, W; Carper, K; Liang, Y; Zheng, X X; Kuhr, C S; Reyes, J D; Perkins, D L; Thomson, A W; Perkins, J D

    2006-12-01

    Liver allografts are accepted spontaneously in all mouse strain combinations without immunosuppressive therapy. The mechanisms underlying this phenomenon remain largely undefined. In this study, we examined the effect of CD4+ CD25+ T regulatory cells (Treg) on the induction of mouse liver transplant tolerance. Orthotopic liver transplantation was performed from B10 (H2b) to C3H (H2k) mice. Depleting rat anti-mouse CD25 mAb (PC61) was given to the donors or recipients (250 microg/d IP) pretransplant or to the recipients postoperatively. At day 5 posttransplantation, both effector T cells (mainly CD8) and CD4+ CD25+ Treg were increased in the liver allografts and host spleens compared to naïve mice. Anti-CD25 mAb administration, either pretransplantation or posttransplantation, reduced the ratio of CD4+ CD25+ Treg to the CD3 T cells of liver grafts and recipient spleens and induced liver allograft acute rejection compared to IgG treatment. Anti-CD25 mAb administration elevated anti-donor T-cell proliferative responses and CTL and NK activities of graft infiltrates and host splenocytes; reduced CTLA4, Foxp3, and IDO mRNA levels; increased IL-10 and IFN-gamma; and decreased IL-4 mRNA levels in the livers or host spleens. The number of apoptotic T cells was reduced significantly in the liver grafts and treated host spleens. Therefore, anti-CD25 mAb administration changed the balance of CD4+ CD25+ Treg to activated T cells of liver graft recipients, preventing liver transplant tolerance. This was associated with enhanced anti-donor immune reactivity, downregulated Treg gene expression, and reduced T cell apoptosis in the grafts and host spleens.

  1. Determination of a silane intermolecular force field potential model from an ab initio calculation

    International Nuclear Information System (INIS)

    Li, Arvin Huang-Te; Chao, Sheng D.; Chang, Chien-Cheng

    2010-01-01

    Intermolecular interaction potentials of the silane dimer in 12 orientations have been calculated by using the Hartree-Fock (HF) self-consistent theory and the second-order Moeller-Plesset (MP2) perturbation theory. We employed basis sets from Pople's medium-size basis sets [up to 6-311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (up to the triply augmented correlation-consistent polarized valence quadruple-zeta basis set). We found that the minimum energy orientations were the G and H conformers. We have suggested that the Si-H attractions, the central silicon atom size, and electronegativity play essential roles in weakly binding of a silane dimer. The calculated MP2 potential data were employed to parametrize a five-site force field for molecular simulations. The Si-Si, Si-H, and H-H interaction parameters in a pairwise-additive, site-site potential model for silane molecules were regressed from the ab initio energies.

  2. Thermodynamic basis for effective energy utilization

    Energy Technology Data Exchange (ETDEWEB)

    Rogers, J. T.

    1977-10-15

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

  3. Prospective evaluation of the Alere i Influenza A&B nucleic acid amplification versus Xpert Flu/RSV.

    Science.gov (United States)

    Nguyen Van, J C; Caméléna, F; Dahoun, M; Pilmis, B; Mizrahi, A; Lourtet, J; Behillil, S; Enouf, V; Le Monnier, A

    2016-05-01

    The rapid and accurate detection of influenza virus in respiratory specimens is required for optimal management of patients with acute respiratory infections. Because of the variability of the symptoms and the numerous other causes of influenza-like illness, the diagnosis of influenza cannot be made on the basis of clinical criteria alone. Thus, rapid influenza diagnostic tests have been developed such as the Alere i Influenza A&B isothermal nucleic acid assay. We prospectively evaluated the performance of the Alere i Influenza A&B assay in comparison with our routine Xpert Flu/RSV assay. Positive samples were subtyped according to the protocol from the National Influenza Center (Paris, France). A total of 96 respiratory nasal swab samples were analyzed: with both methods, 38 were positive and 56 were negative. Samples were prospectively collected from January 20 to April 8, 2015, from patient (86 adult and 10 pediatric patients) presenting with an influenza-like illness through the French influenza season. In comparison with the Xpert Flu/RSV assay, the overall sensitivity and specificity of the Alere i Influenza A&B assay were 95% and 100%, respectively. Our results indicate that the Alere i Influenza A&B assay has a good overall analytical performance and a high degree of concordance with the PCR-based Xpert Flu/RSV assay. The Alere i Influenza A&B isothermal nucleic acid amplification test is a powerful tool for influenza detection due to its high sensitivity and specificity as well as its ability to generate results within 15min. Copyright © 2016 Elsevier Inc. All rights reserved.

  4. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, P. D., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu; Scolfaro, L., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu [Department of Physics, Texas State University, San Marcos, Texas 78666 (United States)

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  5. Probing community nurses' professional basis

    DEFF Research Database (Denmark)

    Schaarup, Clara; Pape-Haugaard, Louise; Jensen, Merete Hartun

    2017-01-01

    Complicated and long-lasting wound care of diabetic foot ulcers are moving from specialists in wound care at hospitals towards community nurses without specialist diabetic foot ulcer wound care knowledge. The aim of the study is to elucidate community nurses' professional basis for treating...... diabetic foot ulcers. A situational case study design was adopted in an archetypical Danish community nursing setting. Experience is a crucial component in the community nurses' professional basis for treating diabetic foot ulcers. Peer-to-peer training is the prevailing way to learn about diabetic foot...... ulcer, however, this contributes to the risk of low evidence-based practice. Finally, a frequent behaviour among the community nurses is to consult colleagues before treating the diabetic foot ulcers....

  6. Ab initio study of the isomerism of (LiAB)2 salt dimers with 24 valence electrons (AB- = NO-, PO-, NS-, PS-)

    International Nuclear Information System (INIS)

    Charkin, O.P.; Klimenko, N.M.; MakKi, M.L.

    2000-01-01

    The nonempiric calculations of the potential energies surfaces in the vicinity of the key structures of the loose dimer molecules of the (LiNO) 2 , (LiPO) 2 , (LiNS) 2 and (LiPS) 2 lithium salts with 24 valence electrons are accomplished within the frames of the MP2/6-31G * //HF/6-31g * + ZPE(HF/6-31G * and MP4SDTQ/6-31G * //MP2/6-31G * + ZPE(MP2/6-31G * ) approximation. The equilibrium geometrical parameters, relative energies and isomer decay energies, frequencies and IR-intensities of normal vibrations are determined. The geometrical deformations and shifts of vibrational frequencies of the cis- and trans-dianions under the effect of cations by different ways of their coordination as well as tendencies of the molecular properties behaviour in various series of dimers (LiAB) 2 are analyzed. The results obtained are compared with the data of previous calculations of the LiAB salts monomeric molecules, the Li 2 AB + ions with 12 valence electrons and the (LiAB) 2 dimers with 20 valence electrons [ru

  7. Hanford Generic Interim Safety Basis

    Energy Technology Data Exchange (ETDEWEB)

    Lavender, J.C.

    1994-09-09

    The purpose of this document is to identify WHC programs and requirements that are an integral part of the authorization basis for nuclear facilities that are generic to all WHC-managed facilities. The purpose of these programs is to implement the DOE Orders, as WHC becomes contractually obligated to implement them. The Hanford Generic ISB focuses on the institutional controls and safety requirements identified in DOE Order 5480.23, Nuclear Safety Analysis Reports.

  8. Hanford Generic Interim Safety Basis

    International Nuclear Information System (INIS)

    Lavender, J.C.

    1994-01-01

    The purpose of this document is to identify WHC programs and requirements that are an integral part of the authorization basis for nuclear facilities that are generic to all WHC-managed facilities. The purpose of these programs is to implement the DOE Orders, as WHC becomes contractually obligated to implement them. The Hanford Generic ISB focuses on the institutional controls and safety requirements identified in DOE Order 5480.23, Nuclear Safety Analysis Reports

  9. Intracellular recovery - basis of hyperfractionation

    International Nuclear Information System (INIS)

    Hagen, U.; Guttenberger, R.; Kummermehr, J.

    1988-01-01

    The radiobiological basis fo a hyperfractionated radiation therapy versus conventional fractionation with respect to therapeutic gain, i.e., improved normal tissue sparing for the same level of tumour cell inactivation, will be presented. Data on the recovery potential of various tissues as well as the kinetics of repair will be given. The problem of incomplete repair with short irradiation intervals will be discussed. (orig.) [de

  10. Comparison of the osteogenesis and fusion rates between activin A/BMP-2 chimera (AB204) and rhBMP-2 in a beagle's posterolateral lumbar spine model.

    Science.gov (United States)

    Zheng, Guang Bin; Yoon, Byung-Hak; Lee, Jae Hyup

    2017-10-01

    Activin A/BMP-2 chimera (AB204) could promote bone healing more effectively than recombinant bone morphogenetic protein 2 (rhBMP-2) with much lower dose in a rodent model, but there is no report about the effectiveness of AB204 in a large animal model. The purpose of this study was to compare the osteogenesis and fusion rate between AB204 and rhBMP-2 using biphasic calcium phosphate (BCP) as a carrier in a beagle's posterolateral lumbar fusion model. This is a randomized control animal study. Seventeen male beagle dogs were included. Bilateral posterolateral fusion was performed at the L1-L2 and L4-L5 levels. Biphasic calcium phosphate (2 cc), rhBMP-2 (50 µg)+BCP (2 cc), or AB204 (50 µg)+BCP (2 cc) were implanted into the intertransverse space randomly. X-ray was performed at 4 and 8 weeks. After 8 weeks, the animals were sacrificed, and new bone formation and fusion rate were evaluated by manual palpation, computed tomography (CT), and undecalcified histology. The AB204 group showed significantly higher fusion rate (90%) than the rhBMP-2 group (15%) or the Osteon group (6.3%) by manual palpation. On x-ray and CT assessment, fusion rate and the volume of newly formed bone were also significantly higher in AB204 group than other groups. In contrast, more osteolysis was found in rhBMP-2 group (40%) than in AB204 group (10%) on CT study. In histologic results, new bone formation was sufficient between transverse processes in AB204 group, and obvious trabeculation and bone remodeling were observed. But in rhBMP-2 group, new bone formation was less than AB204 group and osteolysis was observed between the intertransverse spaces. A low dose of AB204 with BCP as a carrier significantly promotes the fusion rate in a large animal model when compared with the rhBMP-2. These findings demonstrate that AB204 could be an alternative to rhBMP-2 to improve fusion rate. Copyright © 2017 Elsevier Inc. All rights reserved.

  11. Genetic basis of atrial fibrillation

    Directory of Open Access Journals (Sweden)

    Oscar Campuzano

    2016-12-01

    Full Text Available Atrial fibrillation is the most common sustained arrhythmia and remains as one of main challenges in current clinical practice. The disease may be induced secondary to other diseases such as hypertension, valvular heart disease, and heart failure, conferring an increased risk of stroke and sudden death. Epidemiological studies have provided evidence that genetic factors play an important role and up to 30% of clinically diagnosed patients may have a family history of atrial fibrillation. To date, several rare variants have been identified in a wide range of genes associated with ionic channels, calcium handling protein, fibrosis, conduction and inflammation. Important advances in clinical, genetic and molecular basis have been performed over the last decade, improving diagnosis and treatment. However, the genetics of atrial fibrillation is complex and pathophysiological data remains still unraveling. A better understanding of the genetic basis will induce accurate risk stratification and personalized clinical treatment. In this review, we have focused on current genetics basis of atrial fibrillation.

  12. Color evaluation of seventeen European unifloral honey types by means of spectrophotometrically determined CIE L*Cab*h(ab)° chromaticity coordinates.

    Science.gov (United States)

    Tuberoso, Carlo Ignazio Giovanni; Jerković, Igor; Sarais, Giorgia; Congiu, Francesca; Marijanović, Zvonimir; Kuś, Piotr Marek

    2014-02-15

    CIE (Commission Internationale de l'Eclairage) L(*)Cab(*)h(ab)° color coordinates for 305 samples of 17 unifloral honeys types (asphodel, buckwheat, black locust, sweet chestnut, citrus, eucalyptus, Garland thorn, honeydew, heather, lime, mint, rapeseed, sage, strawberry tree, sulla flower, savory and thistle) from different geographic locations in Europe were spectrophotometrically assessed and statistically evaluated. Preliminary separation of unifloral honeys was obtained by means of L(*)-C(ab)(*) color coordination correlation. Hierarchical Cluster Analysis (HCA) revealed an expected segregation of the honeys types according to their chromatic characteristics. Principal Component Analysis (PCA) allowed to obtain a more defined distinction of the 17 unifloral honey types, particularly when using 3D graphics. CIE L(*)C(ab)(*)hab(*) color coordinates were useful for the identification of several honey types. The proposed method represents a simple and efficient procedure that can be used as a basis for the authentication of unifloral honeys worldwide. Copyright © 2013 Elsevier Ltd. All rights reserved.

  13. Ab-initio atomic level stress and role of d-orbitals in CuZr, CuZn and CuY

    Science.gov (United States)

    Ojha, Madhusudan; Nicholson, Don M.; Egami, Takeshi

    2015-03-01

    Atomic level stress offers a new tool to characterize materials within the local approximation to density functional theory (DFT). Ab-initio atomic level stresses in B2 structures of CuZr, CuZn and CuY are calculated and results are explained on the basis of d-orbital contributions to Density of States (DOS). The overlap of d-orbital DOS plays an important role in the relative magnitude of atomic level stresses in these structures. The trends in atomic level stresses that we observed in these simple B2 structures are also seen in complex structures such as liquids, glasses and solid solutions. The stresses are however modified by the different coordination and relaxed separation distances in these complex structures. We used the Locally Self-Consistent Multiple Scattering (LSMS) code and Vienna Ab-initio Simulation Package (VASP) for ab-initio calculations.

  14. Lithium Insertion In Silicon Nanowires: An ab Initio Study

    KAUST Repository

    Zhang, Qianfan

    2010-09-08

    The ultrahigh specific lithium ion storage capacity of Si nanowires (SiNWs) has been demonstrated recently and has opened up exciting opportunities for energy storage. However, a systematic theoretical study on lithium insertion in SiNWs remains a challenge, and as a result, understanding of the fundamental interaction and microscopic dynamics during lithium insertion is still lacking. This paper focuses on the study of single Li atom insertion into SiNWs with different sizes and axis orientations by using full ab initio calculations. We show that the binding energy of interstitial Li increases as the SiNW diameter grows. The binding energies at different insertion sites, which can be classified as surface, intermediate, and core sites, are quite different. We find that surface sites are energetically the most favorable insertion positions and that intermediate sites are the most unfavorable insertion positions. Compared with the other growth directions, the [110] SiNWs with different diameters always present the highest binding energies on various insertion locations, which indicates that [110] SiNWs are more favorable by Li doping. Furthermore, we study Li diffusion inside SiNWs. The results show that the Li surface diffusion has a much higher chance to occur than the surface to core diffusion, which is consistent with the experimental observation that the Li insertion in SiNWs is layer by layer from surface to inner region. After overcoming a large barrier crossing surface-to-intermediate region, the diffusion toward center has a higher possibility to occur than the inverse process. © 2010 American Chemical Society.

  15. Tritium Management In HCLL-PPCS Model AB Blanket

    International Nuclear Information System (INIS)

    Ricapito, I.; Aiello, A.; Benamati, G.; Utili, M.; Ciampichetti, A.; Zucchetti, M.

    2006-01-01

    One the main issues in the HCLL blanket development for a prototype fusion reactor is the technical feasibility of the bred tritium processing system. The basis of such concern lies in the very low tritium-Pb17Li Sieverts' constant, as measured by different scientists in the past years. In the PPCS reactor 650 g/d of tritium must be generated in the breeding blanket while less than 1 g/y of tritium has to be released to the environment through the secondary cooling circuit. As a consequence, CPS (Coolant Purification System) plays a fundamental role because it has to keep at an acceptable level the tritium partial pressure in the primary HCS (Helium Cooling Circuit) limiting, therefore, the tritium environmental release through leakage and permeation into the secondary cooling circuit. On the other hand, the He mass flow-rate to be processed by CPS is linear with the tritium permeation rate from the breeder into HCS. Therefore, with the above mentioned low Sieverts' constant values and the consequent high tritium partial pressure in the liquid metal, the possibility to keep acceptable the CPS capacity depends on a highly efficient and stable performance of tritium permeation barriers, to be applied not only on the blanket cooling plates but also on the steam generator walls. However, the experimental results on the tritium permeation barriers under relevant operative conditions were so far quite disappointing. The new data on the Sieverts' constant achieved at ENEA CR Brasimone, one order of magnitude higher than those founding the past, have a big impact in relaxing the above mentioned requirements for the tritium management in PPCS model AB reactor. Besides presenting and discussing these recent experimental results, an updated assessment of the tritium permeation rate from the liquid breeder into HCS through the cooling plates and from HCS into the environment through the steam generators is given in this paper. The consequent new constraints in terms of tritium

  16. Charge carrier motion in disordered conjugated polymers: a multiscale ab-initio study

    Energy Technology Data Exchange (ETDEWEB)

    Vukmirovic, Nenad; Wang, Lin-Wang

    2009-11-10

    We developed an ab-initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron-phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3- hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature.

  17. Benefits of Parallel I/O in Ab Initio Nuclear Physics Calculations

    International Nuclear Information System (INIS)

    Laghave, Nikhil; Sosonkina, Masha; Maris, Pieter; Vary, James P.

    2009-01-01

    Many modern scientific applications rely on highly parallel calculations, which scale to 10's of thousands processors. However, most applications do not concentrate on parallelizing input/output operations. In particular, sequential I/O has been identified as a bottleneck for the highly scalable MFDn (Many Fermion Dynamics for nuclear structure) code performing ab initio nuclear structure calculations. In this paper, we develop interfaces and parallel I/O procedures to use a well-known parallel I/O library in MFDn. As a result, we gain efficient input/output of large datasets along with their portability and ease of use in the downstream processing.

  18. Ab initio predictions on the rotational spectra of carbon-chain carbene molecules

    Science.gov (United States)

    Maluendes, S. A.; McLean, A. D.; Loew, G. H. (Principal Investigator)

    1992-01-01

    We predict rotational constants for the carbon-chain molecules H2C=(C=)nC, n=3-8, using ab initio computations, observed values for the earlier members in the series, H2CCC and H2CCCC with n=1 and 2, and empirical geometry corrections derived from comparison of computation and experiment on related molecules. H2CCC and H2CCCC have already been observed by radioastronomy; higher members in the series, because of their large dipole moments, which we have calculated, are candidates for astronomical searches. Our predictions can guide searches and assist in both astronomical and laboratory detection.

  19. Ab initio lattice dynamics of complex structures

    DEFF Research Database (Denmark)

    Voss, Johannes

    2008-01-01

    In this thesis, density functional theory is applied in a study of thermodynamic properties of so-called complex metal hydrides, which are promising materials for hydrogen storage applications. Since the unit cells of these crystals can be relatively large with many symmetrically inequivalent ato...

  20. TITRATION METHOD OF AB0 ANTIBODIES WITH THE USE OF MODERN GEL TECHNOLOGY IN AB0-INCOMPATIBLE TRANSPLANTATION

    Directory of Open Access Journals (Sweden)

    A. K. Porunova

    2014-01-01

    Full Text Available It is shown that developed method of titrating AB0 antibodies allows defi ning the titer of the investigational antibodies more precisely on 1–3 dilution of serum compared to the prototype method (titration method of antibodiesin saline medium on the plane. It is more obvious as it excludes hardly interpretable results due to the possibility of conducting visual assessment of agglutination reaction in the gel card thick column and requires less time foranalysis. The results can be saved for comparison with the results of further research. That is not possible under prototype titration method. Aim: our aim is to create a laboratory technique that can accurately, reliably and clearly produce titration of AB0 system antibodies, including in patients with low initial concentration of agglutinins in the blood; a technique more economical in terms of spending serum and that takes less time.Materials and methods: those modes were empirically chosen which allow titration of AB0 system agglutinins using gel technology based micro typing; to titer group antibodies 1640 serum assays of recipients in AB0-incompatibletransplantation were analyzed.The result of the use of specially developed method in organ transplantation from incompatible blood donors consists in enhancing accuracy, sensitivity of natural, complete and incomplete AB0 system immune antibodies titration, in its clarity, using of blood micro-doses for earlier detection of sensitizing of the patient, which is especially important in Pediatrics. Conclusion: the developed procedure of AB0-antibodies’ titration using modern gel technology makes possible a more precise monitoring of the titer of antibodies that is necessary to predict the graft rejection risk, to select the Protocol of preoperative preparation and postoperative management of patients, to assess the effectiveness of therapy in patients for whom it is diffi cult to fi nd a compatible blood type donor, and for whom today AB

  1. On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Orlando, Roberto, E-mail: roberto.orlando@unito.it; Erba, Alessandro; Dovesi, Roberto [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); De La Pierre, Marco [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia); Zicovich-Wilson, Claudio M. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad, 1001, Col. Chamilpa, 62209 Cuernavaca (Morelos) (Mexico)

    2014-09-14

    Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

  2. Molecular study on the carAB operon reveals that carB gene is required for swimming and biofilm formation in Xanthomonas citri subsp. citri.

    Science.gov (United States)

    Zhuo, Tao; Rou, Wei; Song, Xue; Guo, Jing; Fan, Xiaojing; Kamau, Gicharu Gibson; Zou, Huasong

    2015-10-23

    The carA and carB genes code the small and large subunits of carbamoyl-phosphate synthase (CPS) that responsible for arginine and pyrimidine production. The purpose of this work was to study the gene organization and expression pattern of carAB operon, and the biological functions of carA and carB genes in Xanthomonas citri subsp. citri. RT-PCR method was employed to identify the full length of carAB operon transcript in X. citri subsp. citri. The promoter of carAB operon was predicted and analyzed its activity by fusing a GUS reporter gene. The swimming motility was tested on 0.25% agar NY plates with 1% glucose. Biofilm was measured by cell adhesion to polyvinyl chloride 96-well plate. The results indicated that carAB operon was composed of five gene members carA-orf-carB-greA-rpfE. A single promoter was predicted from the nucleotide sequence upstream of carAB operon, and its sensitivity to glutamic acid, uracil and arginine was confirmed by fusing a GUS reporter gene. Deletion mutagenesis of carB gene resulted in reduced abilities in swimming on soft solid media and in forming biofilm on polystyrene microtiter plates. From these results, we concluded that carAB operon was involved in multiple biological processes in X. citri subsp. citri.

  3. Thermodynamic basis for cluster kinetics

    DEFF Research Database (Denmark)

    Hu, Lina; Bian, Xiufang; Qin, Xubo

    2006-01-01

    Due to the inaccessibility of the supercooled region of marginal metallic glasses (MMGs) within the experimental time window, we study the cluster kinetics above the liquidus temperature, Tl, to acquire information on the fragility of the MMG systems. Thermodynamic basis for the stability...... of locally ordered structure in the MMG liquids is discussed in terms of the two-order-parameter model. It is found that the Arrhenius activation energy of clusters, h, is proportional to the chemical mixing enthalpy of alloys, Hchem. Fragility of the MMG forming liquids can be described by the ratio...

  4. OSR encapsulation basis -- 100-KW

    International Nuclear Information System (INIS)

    Meichle, R.H.

    1995-01-01

    The purpose of this report is to provide the basis for a change in the Operations Safety Requirement (OSR) encapsulated fuel storage requirements in the 105 KW fuel storage basin which will permit the handling and storing of encapsulated fuel in canisters which no longer have a water-free space in the top of the canister. The scope of this report is limited to providing the change from the perspective of the safety envelope (bases) of the Safety Analysis Report (SAR) and Operations Safety Requirements (OSR). It does not change the encapsulation process itself

  5. The physical basis of chemistry

    CERN Document Server

    Warren, Warren S

    2000-01-01

    If the text you're using for general chemistry seems to lack sufficient mathematics and physics in its presentation of classical mechanics, molecular structure, and statistics, this complementary science series title may be just what you're looking for. Written for the advanced lower-division undergraduate chemistry course, The Physical Basis of Chemistry, Second Edition, offers students an opportunity to understand and enrich the understanding of physical chemistry with some quantum mechanics, the Boltzmann distribution, and spectroscopy. Posed and answered are questions concerning eve

  6. Ab Initio periodic Hartree-Fock study of group IA cations in ANA-type zeolites

    International Nuclear Information System (INIS)

    Anchell, J.L.; White, J.C.; Thompson, M.R.; Hess, A.C.

    1994-01-01

    This study investigates the electronic structure of Group IA cations intercalated into zeolites with the analcime (ANA) framework using ab initio periodic Hartree-Fock theory. The purpose of the study is to gain a better understanding of the role played by electron-donating species in zeolites in general, with specific applications to materials that have been suggested as storage matrices for radioactive materials. The effect of the intercalated species (Na, K, Rb, and Cs) on the electronic structure of the zeolite is presented on the basis of an analysis of the total and projected density of states, Mulliken charges, and charge density differences. The results of those analyses indicate that, relative to a charge neutral atomic state, the Group IA species donate an electron to the zeolite lattice and interact most strongly with the s and p atomic states of oxygen as the species are moved through the lattice. In addition, estimates of the self-diffusion constants of Na, K, Rb, and Cs based upon a one-dimensional diffusion model parameterized from the ab initio total energy data will be presented. 24 refs., 8 figs., 4 tabs

  7. Passive immunotherapy for influenza A H5N1 virus infection with equine hyperimmune globulin F(ab'2 in mice

    Directory of Open Access Journals (Sweden)

    Li Yanbin

    2006-03-01

    Full Text Available Abstract Background Avian influenza virus H5N1 has demonstrated considerable pandemic potential. Currently, no effective vaccines for H5N1 infection are available, so passive immunotherapy may be an alternative strategy. To investigate the possible therapeutic effect of antibody against highly pathogenic H5N1 virus on a mammal host, we prepared specific equine anti-H5N1 IgGs from horses vaccinated with inactivated H5N1 virus, and then obtained the F(ab'2 fragments by pepsin digestion of IgGs. Methods The horses were vaccinated with inactivated H5N1 vaccine to prepare anti-H5N1 IgGs. The F(ab'2 fragments were purified from anti-H5N1 hyperimmune sera by a protocol for 'enhanced pepsin digestion'. The protective effect of the F(ab'2 fragments against H5N1 virus infection was determined in cultured MDCK cells by cytopathic effect (CPE assay and in a BALB/c mouse model by survival rate assay. Results By the protocol for 'enhanced pepsin digestion', total 16 g F(ab'2 fragments were finally obtained from one liter equine antisera with the purity of over 90%. The H5N1-specific F(ab'2 fragments had a HI titer of 1:1024, and the neutralization titre of F(ab'2 reached 1: 2048. The in vivo assay showed that 100 μg of the F(ab'2 fragments could protect BALB/c mice infected with a lethal dose of influenza H5N1 virus. Conclusion The availability of highly purified H5N1-specific F(ab'2 fragments may be promising for treatment of influenza H5N1 infection. Our work has provided experimental support for the application of the therapeutic equine immunoglobulin in future large primate or human trials.

  8. Report on the Personnel Dosimetry at AB Atomenergi during 1964

    International Nuclear Information System (INIS)

    Edvardsson, K.A.; Hagsgaard, S.

    1966-01-01

    This report presents the results of the personnel dosimetry at AB Atomenergi during 1964. No doses exceeding the recommendations of ICRP were reported. The sum of the reported external total body doses during the year was for AB Atomenergi 51.5 manrem which, distributed over the whole company personnel, corresponds to an average dose of about 35 mrem per year and person or less than 1 % of the maximum permissible dose. 31,400 gamma films and 5,800 neutron films were evaluated. The films were changed every month. Urine analyses numbered 2,731 and whole body measurements 485. A comparison is made between dose distributions at AB Atomenergi and at institutions in other countries. The fraction of all personnel carrying dosimeters and exposed to more than a nominal dose seems generally to have been less than 10-20 %

  9. ABS 3D printed solutions for cryogenic applications

    Science.gov (United States)

    Bartolomé, E.; Bozzo, B.; Sevilla, P.; Martínez-Pasarell, O.; Puig, T.; Granados, X.

    2017-03-01

    3D printing has become a common, inexpensive and rapid prototyping technique, enabling the ad hoc fabrication of complex shapes. In this paper, we demonstrate that 3D printed objects in ABS can be used at cryogenic temperatures, offering flexible solutions in different fields. Firstly, a thermo-mechanical characterization of ABS 3D printed specimens at 77 K is reported, which allowed us to delimit the type of cryogenic uses where 3D printed pieces may be implemented. Secondly, we present three different examples where ABS 3D printed objects working at low temperatures have provided specific solutions: (i) SQUID inserts for angular magnetometry (low temperature material characterization field); (ii) a cage support for a metamaterial ;magnetic concentrator; (superconductivity application), and (iii) dedicated tools for cryopreservation in assisted reproductive techniques (medicine field).

  10. Report on the Personnel Dosimetry at AB Atomenergi during 1964

    Energy Technology Data Exchange (ETDEWEB)

    Edvardsson, K A; Hagsgaard, S

    1966-01-15

    This report presents the results of the personnel dosimetry at AB Atomenergi during 1964. No doses exceeding the recommendations of ICRP were reported. The sum of the reported external total body doses during the year was for AB Atomenergi 51.5 manrem which, distributed over the whole company personnel, corresponds to an average dose of about 35 mrem per year and person or less than 1 % of the maximum permissible dose. 31,400 gamma films and 5,800 neutron films were evaluated. The films were changed every month. Urine analyses numbered 2,731 and whole body measurements 485. A comparison is made between dose distributions at AB Atomenergi and at institutions in other countries. The fraction of all personnel carrying dosimeters and exposed to more than a nominal dose seems generally to have been less than 10-20 %.

  11. In search of the X{sub 2}BO and X{sub 2}BS (X = H, F) free radicals: Ab initio studies of their spectroscopic signatures

    Energy Technology Data Exchange (ETDEWEB)

    Clouthier, Dennis J., E-mail: dclaser@uky.edu [Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055 (United States)

    2014-12-28

    The F{sub 2}BO free radical is a known, although little studied, species but similar X{sub 2}BY (X = H, D, F; Y = O, S) molecules are largely unknown. High level ab initio methods have been used to predict the molecular structures, vibrational frequencies (in cm{sup −1}), and relative energies of the ground and first two excited electronic states of these free radicals, as an aid to their eventual spectroscopic identification. The chosen theoretical methods and basis sets were tested on F{sub 2}BO and found to give good agreement with the known experimental quantities. In particular, complete basis set extrapolations of coupled-cluster single and doubles with perturbative triple excitations/aug-cc-pVXZ (X = 3, 4, 5) energies gave excellent electronic term values, due to small changes in geometry between states and the lack of significant multireference character in the wavefunctions. The radicals are found to have planar C{sub 2v} geometries in the X{sup ~2}B{sub 2} ground state, the low-lying A{sup ~2}B{sub 1} first excited state, and the higher B{sup ~2}A{sub 1} state. Some of these radicals have very small ground state dipole moments hindering microwave measurements. Infrared studies in matrices or in the gas phase may be possible although the fundamentals of H{sub 2}BO and H{sub 2}BS are quite weak. The most promising method of identifying these species in the gas phase appears to be absorption or laser-induced fluorescence spectroscopy through the allowed B{sup ~}-X{sup ~} transitions which occur in the visible-near UV region of the electromagnetic spectrum. The ab initio results have been used to calculate the Franck-Condon profiles of the absorption and emission spectra, and the rotational structure of the B{sup ~}-X{sup ~}0{sub 0}{sup 0} bands has been simulated. The calculated single vibronic level emission spectra provide a unique, readily recognizable fingerprint of each particular radical, facilitating the experimental identification of new X{sub 2}BY

  12. Quadratic Hedging of Basis Risk

    Directory of Open Access Journals (Sweden)

    Hardy Hulley

    2015-02-01

    Full Text Available This paper examines a simple basis risk model based on correlated geometric Brownian motions. We apply quadratic criteria to minimize basis risk and hedge in an optimal manner. Initially, we derive the Föllmer–Schweizer decomposition for a European claim. This allows pricing and hedging under the minimal martingale measure, corresponding to the local risk-minimizing strategy. Furthermore, since the mean-variance tradeoff process is deterministic in our setup, the minimal martingale- and variance-optimal martingale measures coincide. Consequently, the mean-variance optimal strategy is easily constructed. Simple pricing and hedging formulae for put and call options are derived in terms of the Black–Scholes formula. Due to market incompleteness, these formulae depend on the drift parameters of the processes. By making a further equilibrium assumption, we derive an approximate hedging formula, which does not require knowledge of these parameters. The hedging strategies are tested using Monte Carlo experiments, and are compared with results achieved using a utility maximization approach.

  13. UV light-induced mutability in Salmonella strains containing the umuDC or the mucAB operon

    International Nuclear Information System (INIS)

    Herrera, G.; Urios, A.; Aleixandre, V.; Blanco, M.

    1988-01-01

    Multicopy plasmids carrying either the umuDC operon of Escherichia coli or its analog mucAB operon, were introduced into Ames Salmonella strains in order to analyze the influence of UmuDC and MucAB proteins on repair and mutability after UV irradiation. It was found that in uvr + bacteria, plasmid pICV80:mucAB increased the frequency of UV-induced His + revertants whereas pSE117:umuDC caused a smaller increase in UV mutagenesis. In ΔuvrB bacteria, the protective role of pSE117 against UV killing was weak, and there was a great reduction in the mutant yield. In contrast, in these cells, pICV80 led to a large increase in both cell survival and mutation frequency. These results suggest that in Salmonella, as in E. coli, MucAB proteins mediate UV mutagenesis more efficiently than UmuDC proteins do. Plasmid pICV84:umuD + C - significantly increased UV mutagenesis of TA2659:ΔuvrB cells whereas in them, pICV77:mucA + B - had no effect on mutability indicating the presence in Salmonella TA2659 of a gene functionally homologous to umuC. 18 refs.; 1 figure; 3 tabs

  14. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

    Science.gov (United States)

    Sumner, Isaiah; Iyengar, Srinivasan S

    2007-10-18

    We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

  15. Student Measurements of STFA 10AB (Theta Tauri)

    Science.gov (United States)

    Gillette, Sean; Estrada, Chris; Estrada, Reed; Aguilera, Sophia; Chavez, Valerie; Givens, Jalynn; Lindorfer, Sarah; Michels, Kaylie; Mobley, Makenzie; Reder, Gabriel; Renteria, Kayla; Shattles, Jenna; Wilkin, Aiden; Woodbury, Maisy; Rhoades, Breauna; Rhoades, Mark

    2017-04-01

    Eighth grade students at Vanguard Preparatory School measured the double star STFA 10AB using a 22-inch Newtonian Alt/Az telescope and a Celestron Micro Guide eyepiece. Bellatrix was used as the calibration star. The calculated means of multiple observations of STFA 10AB resulted in a separation of 45.18,” a scale constant of 7.88 arcseconds per division, and position angle of 257.9°. These measurements were compared to the most recent values in the Washington Double Star Catalog.

  16. Report on the Personnel Dosimetry at AB Atomenergi during 1962

    International Nuclear Information System (INIS)

    Edvardsson, K.A.; Hagsgaard, S.

    1963-12-01

    This report presents the results of the personnel dosimetry at AB Atomenergi during 1962. No doses exceeding the recommendations of ICRP have been reported. The sum of the reported external total body doses (≥ 100 mrem/quarter) is for the whole of AB Atomenergi during this year 74. 2 manrem corresponding to about 50 mrem/year and person or 1 % of the maximum permissible dose. 32500 gamma films and 6200 neutron films have been evaluated. The total number of urine analyses is 2700 and of whole body measurements 10

  17. Report on the Personnel Dosimetry at AB Atomenergi during 1962

    Energy Technology Data Exchange (ETDEWEB)

    Edvardsson, K A; Hagsgaard, S

    1964-07-15

    This report presents the results of the personnel dosimetry at AB Atomenergi during 1963. No doses exceeding the recommendations of ICRP have been reported. The sum of the reported external total body doses during the year is for AB Atomenergi 64.2 manrem which, distributed over the whole company personnel, corresponds to about 40 mrem per year and person or about 1 % of the maximum permissible dose. 37800 gamma films and 6700 neutron films have been evaluated. The total number of urine analyses is 3603 and of whole body measurements 211.

  18. Report on the Personnel Dosimetry at AB Atomenergi during 1962

    Energy Technology Data Exchange (ETDEWEB)

    Edvardsson, K A; Hagsgaard, S

    1963-12-15

    This report presents the results of the personnel dosimetry at AB Atomenergi during 1962. No doses exceeding the recommendations of ICRP have been reported. The sum of the reported external total body doses ({>=} 100 mrem/quarter) is for the whole of AB Atomenergi during this year 74. 2 manrem corresponding to about 50 mrem/year and person or 1 % of the maximum permissible dose. 32500 gamma films and 6200 neutron films have been evaluated. The total number of urine analyses is 2700 and of whole body measurements 10.

  19. Use of ab initio quantum chemical methods in battery technology

    Energy Technology Data Exchange (ETDEWEB)

    Deiss, E [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

    1997-06-01

    Ab initio quantum chemistry can nowadays predict physical and chemical properties of molecules and solids. An attempt should be made to use this tool more widely for predicting technologically favourable materials. To demonstrate the use of ab initio quantum chemistry in battery technology, the theoretical energy density (energy per volume of active electrode material) and specific energy (energy per mass of active electrode material) of a rechargeable lithium-ion battery consisting of a graphite electrode and a nickel oxide electrode has been calculated with this method. (author) 1 fig., 1 tab., 7 refs.

  20. Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia

    International Nuclear Information System (INIS)

    Mohandas, P.; Shivaglal, M.C.; Chandrasekhar, J.

    1995-01-01

    Ab initio molecular orbital (MO) calculations with the 3-21G and 6-31G basis sets are carried out on a series of complexes of NH 3 with Li + , C triple-bond N - , LiCN, and its isomer LiNC. The BSSE-corrected interaction energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies are evaluated for 15 species. Complexes with trifurcated (C 3v ) structures are calculated to be saddle points on the potential energy surfaces and have one imaginary frequency each. Calculated energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies of the various species considered are discussed in terms of the nature of association of LiCN with ammonia. The vibrational frequencies of the relevant complexed species are compared with the experimental frequencies reported earlier for solutions of lithium cyanide in liquid ammonia. 40 refs., 1 fig., 4 tabs

  1. Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum

    DEFF Research Database (Denmark)

    Cybulski, Hubert; Fernandez, Berta; Henriksen, Christian

    2012-01-01

    to the axis perpendicular to the phenylacetylene plane and containing the center of mass. The calculated interaction energy is -418.9 cm(-1). To check further the potential, we obtain the rovibrational spectrum of the complex and the results are compared to the available experimental data. (C) 2012 American......We evaluate the phenylacetylene-argon intermolecular potential energy surface by fitting a representative number of ab initio interaction energies to an analytic function. These energies are calculated at a grid of intermolecular geometries, using the CCSD(T) method and the aug-cc-pVDZ basis set...... extended with a series of 3s3p2d1flg midbond functions. The potential is characterized by two equivalent global minima where the Ar atom is located above and below the phenylacetylene plane at a distance of 3.5781 angstrom from the molecular center of mass and at an angle of 9.08 degrees with respect...

  2. Ab initio study of M2AlN (M = Ti,V,Cr)

    International Nuclear Information System (INIS)

    Sun, Zhimei; Music, Denis; Ahuja, Rajeev; Schneider, Jochen M

    2005-01-01

    We have studied M 2 AlN phases, where M = Ti, V, and Cr, by means of ab initio total energy calculations. The bulk modulus of M 2 AlN increases as Ti is replaced with V and Cr by 19.0% and 26.5%, respectively, which can be understood on the basis of the increased number of valence electrons filling the p-d hybridized bonding states. The bulk modulus of M 2 AlN is generally higher than that of the corresponding M 2 AlC phase, which may be explained by an extra electron in the former phases contributing to stronger chemical bonding. This work is important for fundamental understanding of elastic properties of these ternary nitrides and may inspire future experimental research. (letter to the editor)

  3. Identifying stereoisomers by ab-initio calculation of secondary isotope shifts on NMR chemical shieldings.

    Science.gov (United States)

    Böhm, Karl-Heinz; Banert, Klaus; Auer, Alexander A

    2014-04-23

    We present ab-initio calculations of secondary isotope effects on NMR chemical shieldings. The change of the NMR chemical shift of a certain nucleus that is observed if another nucleus is replaced by a different isotope can be calculated by computing vibrational corrections on the NMR parameters using electronic structure methods. We demonstrate that the accuracy of the computational results is sufficient to even distinguish different conformers. For this purpose, benchmark calculations for fluoro(2-2H)ethane in gauche and antiperiplanar conformation are carried out at the HF, MP2 and CCSD(T) level of theory using basis sets ranging from double- to quadruple-zeta quality. The methodology is applied to the secondary isotope shifts for 2-fluoronorbornane in order to resolve an ambiguity in the literature on the assignment of endo- and exo-2-fluoronorbornanes with deuterium substituents in endo-3 and exo-3 positions, also yielding insight into mechanistic details of the corresponding synthesis.

  4. Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

    International Nuclear Information System (INIS)

    Wadt, W.R.; Hay, P.J.

    1985-01-01

    A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from all-electron numerical Hartree--Fock atomic wave functions and fit to analytical representations for use in molecular calculations. For Rb to Bi the ECP's are generated from the relativistic Hartree--Fock atomic wave functions of Cowan which incorporate the Darwin and mass--velocity terms. Energy-optimized valence basis sets of (3s3p) primitive Gaussians are presented for use with the ECP's. Comparisons between all-electron and valence-electron ECP calculations are presented for NaF, NaCl, Cl 2 , Cl 2 - , Br 2 , Br 2 - , and Xe 2 + . The results show that the average errors introduced by the ECP's are generally only a few percent

  5. A direct ab initio molecular dynamics (MD) study on the benzophenone-water 1 : 1 complex.

    Science.gov (United States)

    Tachikawa, Hiroto; Iyama, Tetsuji; Kato, Kohichi

    2009-07-28

    Direct ab initio molecular dynamics (MD) method has been applied to a benzophenone-water 1 : 1 complex Bp(H(2)O) and free benzophenone (Bp) to elucidate the effects of zero-point energy (ZPE) vibration and temperature on the absorption spectra of Bp(H(2)O). The n-pi transition of free-Bp (S(1) state) was blue-shifted by the interaction with a water molecule, whereas three pi-pi transitions (S(2), S(3) and S(4)) were red-shifted. The effects of the ZPE vibration and temperature of Bp(H(2)O) increased the intensity of the n-pi transition of Bp(H(2)O) and caused broadening of the pi-pi transitions. In case of the temperature effect, the intensity of n-pi transition increases with increasing temperature. The electronic states of Bp(H(2)O) were discussed on the basis of the theoretical results.

  6. Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings

    Directory of Open Access Journals (Sweden)

    Karl-Heinz Böhm

    2014-04-01

    Full Text Available We present ab-initio calculations of secondary isotope effects on NMR chemical shieldings. The change of the NMR chemical shift of a certain nucleus that is observed if another nucleus is replaced by a different isotope can be calculated by computing vibrational corrections on the NMR parameters using electronic structure methods. We demonstrate that the accuracy of the computational results is sufficient to even distinguish different conformers. For this purpose, benchmark calculations for fluoro(2-2Hethane in gauche and antiperiplanar conformation are carried out at the HF, MP2 and CCSD(T level of theory using basis sets ranging from double- to quadruple-zeta quality. The methodology is applied to the secondary isotope shifts for 2-fluoronorbornane in order to resolve an ambiguity in the literature on the assignment of endo- and exo-2-fluoronorbornanes with deuterium substituents in endo-3 and exo-3 positions, also yielding insight into mechanistic details of the corresponding synthesis.

  7. Ultra Low Voltage Class AB Switched Current Memory Cells Based on Floating Gate Transistors

    DEFF Research Database (Denmark)

    Mucha, Igor

    1999-01-01

    current memory cells were designed using a CMOS process with threshold voltages V-T0n = \\V-T0p\\ = 0.9 V for the n- and p-channel devices. Both hand calculations and PSPICE simulations showed that the designed example switched current memory cell allowed a maximum signal range better than +/-18 mu......A proposal for a class AB switched current memory cell, suitable for ultra-low-voltage applications is presented. The proposal employs transistors with floating gates, allowing to build analog building blocks for ultralow supply voltage operation also in CMOS processes with high threshold voltages....... This paper presents the theoretical basis for the design of "floating-gate'' switched current memory cells by giving a detailed description and analysis of the most important impacts degrading the performance of the cells. To support the theoretical assumptions circuits based on "floating-gate'' switched...

  8. Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide.

    Science.gov (United States)

    Crusius, Johann-Philipp; Hellmann, Robert; Hassel, Egon; Bich, Eckard

    2015-06-28

    We present an analytical intermolecular potential energy surface (PES) for two rigid nitrous oxide (N2O) molecules derived from high-level quantum-chemical ab initio calculations. Interaction energies for 2018 N2O-N2O configurations were computed utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory using basis sets up to aug-cc-pVQZ supplemented with bond functions. A site-site potential function with seven sites per N2O molecule was fitted to the pair interaction energies. We validated our PES by computing the second virial coefficient as well as shear viscosity and thermal conductivity in the dilute-gas limit. The values of these properties are substantiated by the best experimental data.

  9. Feasible and realiable ab initio atomistic modeling for nuclear waste management

    Energy Technology Data Exchange (ETDEWEB)

    Beridze, George

    2016-07-01

    , successful modeling of the important, from the long-term stability point of view, thermochemical and thermodynamical properties of the prospective nuclear waste forms, such as monazite- and pyrochlore-type ceramics. These include the heat capacities, the excess enthalpies of mixing or thermochemical parameters of phase transitions, to name but a few. The performed here benchmarking and application studies give a solid basis and paths for the quest to find and design computationally feasible ab initio computational methods, which would allow for reliable and meaningful simulations of materials relevant for nuclear waste management.

  10. Feasible and realiable ab initio atomistic modeling for nuclear waste management

    International Nuclear Information System (INIS)

    Beridze, George

    2016-01-01

    , successful modeling of the important, from the long-term stability point of view, thermochemical and thermodynamical properties of the prospective nuclear waste forms, such as monazite- and pyrochlore-type ceramics. These include the heat capacities, the excess enthalpies of mixing or thermochemical parameters of phase transitions, to name but a few. The performed here benchmarking and application studies give a solid basis and paths for the quest to find and design computationally feasible ab initio computational methods, which would allow for reliable and meaningful simulations of materials relevant for nuclear waste management.

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

    Science.gov (United States)

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

    2018-01-01

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

  12. Light Condensation and Localization in Disordered Photonic Media: Theory and Large Scale ab initio Simulations

    KAUST Repository

    Toth, Laszlo Daniel

    2013-01-01

    Disordered photonics is the study of light in random media. In a disordered photonic medium, multiple scattering of light and coherence, together with the fundamental principle of reciprocity, produce a wide range of interesting phenomena

  13. Ab inito large-basic no-core shell model and its application to light nuclei

    Czech Academy of Sciences Publication Activity Database

    Barrett, BR.; Navrátil, Petr; Ormand, W. E.; Vary, J. P.

    2002-01-01

    Roč. 33, č. 1 (2002), s. 297-311 ISSN 0587-4254 Institutional research plan: CEZ:AV0Z1048901 Keywords : cross-sections * alpha-particle * systems * state Subject RIV: BE - Theoretical Physics Impact factor: 0.601, year: 2002

  14. 10 CFR 830.202 - Safety basis.

    Science.gov (United States)

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Safety basis. 830.202 Section 830.202 Energy DEPARTMENT OF ENERGY NUCLEAR SAFETY MANAGEMENT Safety Basis Requirements § 830.202 Safety basis. (a) The contractor responsible for a hazard category 1, 2, or 3 DOE nuclear facility must establish and maintain the safety basis...

  15. Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene

    NARCIS (Netherlands)

    van der Horst, J.W.; Bobbert, P.A.; Bobbert, Peter A.; Michels, M.A.J.; Brocks, G.; Kelly, Paul J.

    1999-01-01

    We use the ab-initio many-body GW method to calculate the quasi-particle spectrum of polythiophene. For the isolated chain, we find a large increase of the gap compared to DFT-LDA calculations (1.2 eV). The result (4.1 eV) exceeds experimental values, due to the absence of long-range screening in

  16. Internal dosimetry technical basis manual

    Energy Technology Data Exchange (ETDEWEB)

    1990-12-20

    The internal dosimetry program at the Savannah River Site (SRS) consists of radiation protection programs and activities used to detect and evaluate intakes of radioactive material by radiation workers. Examples of such programs are: air monitoring; surface contamination monitoring; personal contamination surveys; radiobioassay; and dose assessment. The objectives of the internal dosimetry program are to demonstrate that the workplace is under control and that workers are not being exposed to radioactive material, and to detect and assess inadvertent intakes in the workplace. The Savannah River Site Internal Dosimetry Technical Basis Manual (TBM) is intended to provide a technical and philosophical discussion of the radiobioassay and dose assessment aspects of the internal dosimetry program. Detailed information on air, surface, and personal contamination surveillance programs is not given in this manual except for how these programs interface with routine and special bioassay programs.

  17. FLAMMABLE GAS TECHNICAL BASIS DOCUMENT

    Energy Technology Data Exchange (ETDEWEB)

    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 need 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.

  18. FLAMMABLE GAS TECHNICAL BASIS DOCUMENT

    Energy Technology Data Exchange (ETDEWEB)

    KRIPPS, L.J.

    2005-03-03

    This document describes the qualitative evaluation of frequency and consequences for DST and SST representative flammable gas accidents and associated hazardous conditions without controls. The evaluation indicated that safety-significant structures, systems and components (SSCs) and/or technical safety requirements (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 WP-13033, 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 need 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.

  19. Internal dosimetry technical basis manual

    International Nuclear Information System (INIS)

    1990-01-01

    The internal dosimetry program at the Savannah River Site (SRS) consists of radiation protection programs and activities used to detect and evaluate intakes of radioactive material by radiation workers. Examples of such programs are: air monitoring; surface contamination monitoring; personal contamination surveys; radiobioassay; and dose assessment. The objectives of the internal dosimetry program are to demonstrate that the workplace is under control and that workers are not being exposed to radioactive material, and to detect and assess inadvertent intakes in the workplace. The Savannah River Site Internal Dosimetry Technical Basis Manual (TBM) is intended to provide a technical and philosophical discussion of the radiobioassay and dose assessment aspects of the internal dosimetry program. Detailed information on air, surface, and personal contamination surveillance programs is not given in this manual except for how these programs interface with routine and special bioassay programs

  20. The neurological basis of occupation.

    Science.gov (United States)

    Gutman, Sharon A; Schindler, Victoria P

    2007-01-01

    The purpose of the present paper was to survey the literature about the neurological basis of human activity and its relationship to occupation and health. Activities related to neurological function were organized into three categories: those that activate the brain's reward system; those that promote the relaxation response; and those that preserve cognitive function into old age. The results from the literature review correlating neurological evidence and activities showed that purposeful and meaningful activities could counter the effects of stress-related diseases and reduce the risk for dementia. Specifically, it was found that music, drawing, meditation, reading, arts and crafts, and home repairs, for example, can stimulate the neurogical system and enhance health and well-being, Prospective research studies are needed to examine the effects of purposeful activities on reducing stress and slowing the rate of cognitive decline.

  1. Infective basis in childhood leukaemia

    International Nuclear Information System (INIS)

    Kinlen, Leo

    1995-01-01

    Leukaemia in children has often been suspected of having an infective basis (as specifically identified in certain animal species) but, until recently, formal studies had gone no further than to show that it does not markedly cluster in time and space. Many infective illnesses, however, are uncommon responses to infections that are mainly spread by the majority of infected individuals who are not ill. These include, for example, glandular fever and certain types of meningitis. Such illnesses are not contagious and do not normally cluster. The possibilities that childhood leukamia might belong to this class of infective illnesses and be subject to increases in incidence as a result of epidemics of an underlying infection were suggested by the well-known excesses near Sellafield and Dounreay. (author)

  2. Molecular basis for mitochondrial signaling

    CERN Document Server

    2017-01-01

    This book covers recent advances in the study of structure, function, and regulation of metabolite, protein and ion translocating channels, and transporters in mitochondria. A wide array of cutting-edge methods are covered, ranging from electrophysiology and cell biology to bioinformatics, as well as structural, systems, and computational biology. At last, the molecular identity of two important channels in the mitochondrial inner membrane, the mitochondrial calcium uniporter and the mitochondrial permeability transition pore have been established. After years of work on the physiology and structure of VDAC channels in the mitochondrial outer membrane, there have been multiple discoveries on VDAC permeation and regulation by cytosolic proteins. Recent breakthroughs in structural studies of the mitochondrial cholesterol translocator reveal a set of novel unexpected features and provide essential clues for defining therapeutic strategies. Molecular Basis for Mitochondrial Signaling covers these and many more re...

  3. Handbook of Gaussian basis sets

    International Nuclear Information System (INIS)

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

    1985-01-01

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

  4. The biological basis for environmental quality assessments

    International Nuclear Information System (INIS)

    Karpov, V.I.; Kudritsky, Y.K.; Georgievsky, A.B.

    1991-01-01

    A systematic approach is required to environmental quality assessments with regard to the Baltic regions in order to address the problem of pollution abatement. The proposed systematization of adaptive states stems from the general theory of adaptation. The various types of adaption are described. (AB)

  5. Ab initio study of isomerism of Li2AB2 molecules and Li2AB2+ ions with 16 valent electrons

    International Nuclear Information System (INIS)

    Charkin, O.P.; Klimenko, N.M.; MakKi, M.L.

    2000-01-01

    In the framework of MP2(6-31*//HF/6-31G + ZPE(HF/6-31G*) and MP4SDTQ/6-31G*//MP2/6-31G* + ZPE(MP2/6-31G*) approximations ab initio calculations of surfaces of potential energy of molecules of lithium salts of Li 2 AB 2 (Li 2 BeO 2 , L 2 MgO 2 , Li 2 BeS 2 , Li 2 MgS 2 , Li 2 CN 2 , Li 2 SiN 2 , Li 2 CP 2 ) type and ions of Li 2 AB 2 + (Li 2 BO 2 + , Li 2 AlO 2 + , Li 2 BS 2 + , Li 2 AlS 2 + , Li 2 N 3 + , Li 2 PN 2 + , Li 2 P 3 + ) type with 16 valent electrons are done. For oxide and nitride systems global minimum corresponds to symmetric linear structure D ∞h and for their sulfide and phosphorus analogues curved plane or unplane (C 2 ) structure with bond angle φ(LBA)=90-110 Deg are preferable. Equilibrium geometric parameters, relative energies and energies of isomer decomposition, frequencies and IR-intensities of normal vibrations are determined [ru

  6. The QUANTUM I project: Parallel processing in a local area network work dedicated to ab initio calculation of potential hypersurfaces

    International Nuclear Information System (INIS)

    Lavenir, E.; Pic, J.M.; Alibran, P.; Leclercq, J.M.

    1987-01-01

    The QUANTUM I project is a three-stage device. The stages are respectively dedicated to particular steps of the ab initio determination of a point on the hypersurface. The first stage deals with the computation of the integrals between the basis functions, the second with the S.C.F. (or M.C.S.C.F.) process and the third with the C.I treatment. Each step is developed in terms of parallel mode (M.I.M.D.), the whole device working following a pipeline mode: the three stages works simultaneously for different points

  7. Electronic brakes. From ABS to brake-by-wire. 2. ed.; Elektronische Bremssysteme. Vom ABS zum Brake-by-Wire

    Energy Technology Data Exchange (ETDEWEB)

    Reichel, H.R.

    2003-07-01

    The book reports trends in vehicle brakes from 1968 to 1998. This was the age of the electronic revolution. The book presents conventional brakes, antiblocking systems (ABS), antislip systems (ASS), brake assistants (BAS), dynamic control systems, and brake-by-wire systems. [German] Das Buch berichtet ueber Entwicklungen an Fahrzeugbremsanlagen in der Zeitspanne von 1968 bis etwa 1998. Diese Zeit war gepraegt vom Vordringen der Elektronik in die Bremsen, was fuer Hersteller und Kunden eine Revolution bedeutete. Behandelt sind: (a) Konventionelle Bremsanlagen, (b) Antiblockiersysteme (ABS), (c) Anti-Schlupf-regelungen (ASR), (d) Bremsassistenten (BAS), (e) Fahrdynamikregelungen (FDR, ESP), (f) Brake-by-Wire (orig.)

  8. Rapid Solidification of AB{sub 5} Hydrogen Storage Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Gulbrandsen-Dahl, Sverre

    2002-01-01

    This doctoral thesis is concerned with rapid solidification of AB{sub 5} materials suitable for electrochemical hydrogen storage. The primary objective of the work has been to characterise the microstructure and crystal structure of the produced AB{sub 5} materials as a function of the process parameters, e.g. the cooling rate during rapid solidification, the determination of which has been paid special attention to. The thesis is divided into 6 parts, of which Part I is a literature review, starting with a short presentation of energy storage alternatives. Then a general review of metal hydrides and their utilisation as energy carriers is presented. This part also includes more detailed descriptions of the crystal structure, the chemical composition and the hydrogen storage properties of AB{sub 5} materials. Furthermore, a description of the chill-block melt spinning process and the gas atomisation process is given. In Part II of the thesis a digital photo calorimetric technique has been developed and applied for obtaining in situ temperature measurements during chill-block melt spinning of a Mm(NiCoMnA1){sub 5} hydride forming alloy (Mm = Mischmetal of rare earths). Compared with conventional colour transmission temperature measurements, this technique offers a special advantage in terms of a high temperature resolutional and positional accuracy, which under the prevailing experimental conditions were found to be {+-}29 K and {+-} 0.1 mm, respectively. Moreover, it is shown that the cooling rate in solid state is approximately 2.5 times higher than that observed during solidification, indicating that the solid ribbon stayed in intimate contact with the wheel surface down to very low metal temperatures before the bond was broken. During this contact period the cooling regime shifted from near ideal in the melt puddle to near Newtonian towards the end, when the heat transfer from the solid ribbon to the wheel became the rate controlling step. In Part III of the

  9. TU-AB-BRD-01: Process Mapping

    International Nuclear Information System (INIS)

    Palta, J.

    2015-01-01

    Current quality assurance and quality management guidelines provided by various professional organizations are prescriptive in nature, focusing principally on performance characteristics of planning and delivery devices. However, published analyses of events in radiation therapy show that most events are often caused by flaws in clinical processes rather than by device failures. This suggests the need for the development of a quality management program that is based on integrated approaches to process and equipment quality assurance. Industrial engineers have developed various risk assessment tools that are used to identify and eliminate potential failures from a system or a process before a failure impacts a customer. These tools include, but are not limited to, process mapping, failure modes and effects analysis, fault tree analysis. Task Group 100 of the American Association of Physicists in Medicine has developed these tools and used them to formulate an example risk-based quality management program for intensity-modulated radiotherapy. This is a prospective risk assessment approach that analyzes potential error pathways inherent in a clinical process and then ranks them according to relative risk, typically before implementation, followed by the design of a new process or modification of the existing process. Appropriate controls are then put in place to ensure that failures are less likely to occur and, if they do, they will more likely be detected before they propagate through the process, compromising treatment outcome and causing harm to the patient. Such a prospective approach forms the basis of the work of Task Group 100 that has recently been approved by the AAPM. This session will be devoted to a discussion of these tools and practical examples of how these tools can be used in a given radiotherapy clinic to develop a risk based quality management program. Learning Objectives: Learn how to design a process map for a radiotherapy process Learn how to

  10. TU-AB-BRD-01: Process Mapping

    Energy Technology Data Exchange (ETDEWEB)

    Palta, J. [Virginia Commonwealth University (United States)

    2015-06-15

    Current quality assurance and quality management guidelines provided by various professional organizations are prescriptive in nature, focusing principally on performance characteristics of planning and delivery devices. However, published analyses of events in radiation therapy show that most events are often caused by flaws in clinical processes rather than by device failures. This suggests the need for the development of a quality management program that is based on integrated approaches to process and equipment quality assurance. Industrial engineers have developed various risk assessment tools that are used to identify and eliminate potential failures from a system or a process before a failure impacts a customer. These tools include, but are not limited to, process mapping, failure modes and effects analysis, fault tree analysis. Task Group 100 of the American Association of Physicists in Medicine has developed these tools and used them to formulate an example risk-based quality management program for intensity-modulated radiotherapy. This is a prospective risk assessment approach that analyzes potential error pathways inherent in a clinical process and then ranks them according to relative risk, typically before implementation, followed by the design of a new process or modification of the existing process. Appropriate controls are then put in place to ensure that failures are less likely to occur and, if they do, they will more likely be detected before they propagate through the process, compromising treatment outcome and causing harm to the patient. Such a prospective approach forms the basis of the work of Task Group 100 that has recently been approved by the AAPM. This session will be devoted to a discussion of these tools and practical examples of how these tools can be used in a given radiotherapy clinic to develop a risk based quality management program. Learning Objectives: Learn how to design a process map for a radiotherapy process Learn how to

  11. Ab Initio Studies of Metal Hexaboride Materials

    Science.gov (United States)

    Schmidt, Kevin M.

    Metal hexaborides are refractory ceramics with several qualities relevant to materials design, such as low work functions, high hardness, low thermal expansion coefficients, and high melting points, among many other properties of interest for industrial applications. Thermal and mechanical stability is a common feature provided by the covalently-bonded network boron atoms, and electronic properties can vary significantly with the resident metal. While these materials are currently employed as electron emitters and abrasives, promising uses of these materials also include catalytic applications for chemical dissociation reactions of various molecules such as hydrogen, water and carbon monoxide, for example. However, these extensions require a thorough understanding of particular mechanical and electronic properties. This dissertation is a collection of studies focused on understanding the behavior of metal hexaboride materials using computational modeling methods to investigate materials properties of these from both classical and quantum mechanical points of view. Classical modeling is performed using molecular dynamics methods with interatomic potentials obtained from density functional theory (DFT) calculations. Atomic mean-square displacements from the quasi-harmonic approximation and lattice energetic data are produced with DFT for developing the potentials. A generalized method was also developed for the inversion of cohesive energy curves of crystalline materials; pairwise interatomic potentials are extracted using detailed geometrical descriptions of the atomic interactions and a list of atomic displacements and degeneracies. The surface structure of metal hexaborides is studied with DFT using several model geometries to describe the terminal cation layouts, and these provide a basis for further studies on metal hexaboride interactions with hydrogen. The surface electronic structure calculations show that segregated regions of metal and boron

  12. Controllable spin filter composed of ferromagnetic AB-stacking bilayer graphenes

    International Nuclear Information System (INIS)

    Yu, Yong; Liang, Qifeng; Dong, Jinming

    2011-01-01

    The electron's tunneling and spin transport in the normal/ferromagnetic/normal (N/FM/N) AB-stacking bilayer graphene (BLG) junction have been studied using Landauer-Buettiker formula. It is found that the resonant conductance peaks could be split well into spin-up and down ones by the exchange field in its FM barrier, leading to a very large spin polarization. More importantly, if a perpendicular electric field is also applied on the FM barrier, a completely spin-polarized flow can be realized by changing its barrier height, making the N/FM/N AB-stacking BLG junction act as a controllable spin filter. -- Highlights: → A study of spin transport in the ferromagnetic bilayer graphene junctions. → A serious of resonant conductance peaks could appear by tuning the barrier height. → The exchange splitting in FM barrier leads to a large spin polarization P. → P=±1 can be realized if a perpendicular electric field is applied to the FM barrier.

  13. THE TUCANA/HOROLOGIUM, COLUMBA, AB DORADUS, AND ARGUS ASSOCIATIONS: NEW MEMBERS AND DUSTY DEBRIS DISKS

    International Nuclear Information System (INIS)

    Zuckerman, B.; Rhee, Joseph H.; Song, Inseok; Bessell, M. S.

    2011-01-01

    We propose 35 star systems within ∼70 pc of Earth as newly identified members of nearby young stellar kinematic groups; these identifications include the first A- and late-B-type members of the AB Doradus moving group and field Argus Association. All but one of the 35 systems contain a bright solar- or earlier-type star that should make an excellent target for the next generation of adaptive optics (AO) imaging systems on large telescopes. AO imaging has revealed four massive planets in orbit around the λ Boo star HR 8799. Initially, the planets were of uncertain mass due in large part to the uncertain age of the star. We find that HR 8799 is a likely member of the ∼30 Myr old Columba Association, implying planet masses ∼6 times that of Jupiter. We consider Spitzer Space Telescope MIPS photometry of stars in the ∼30 Myr old Tucana/Horologium and Columba Associations, the ∼40 Myr old field Argus Association, and the ∼70 Myr old AB Doradus moving group. The percentage of stars in these young stellar groups that display excess emission above the stellar photosphere at 24 and 70 μm wavelengths-indicative of the presence of a dusty debris disk-is compared with corresponding percentages for members of 11 open clusters and stellar associations with ages between 8 and 750 Myr, thus elucidating the decay of debris disks with time.

  14. The Tucana/Horologium, Columba, AB Doradus, and Argus Associations: New Members and Dusty Debris Disks

    Science.gov (United States)

    Zuckerman, B.; Rhee, Joseph H.; Song, Inseok; Bessell, M. S.

    2011-05-01

    We propose 35 star systems within ~70 pc of Earth as newly identified members of nearby young stellar kinematic groups; these identifications include the first A- and late-B-type members of the AB Doradus moving group and field Argus Association. All but one of the 35 systems contain a bright solar- or earlier-type star that should make an excellent target for the next generation of adaptive optics (AO) imaging systems on large telescopes. AO imaging has revealed four massive planets in orbit around the λ Boo star HR 8799. Initially, the planets were of uncertain mass due in large part to the uncertain age of the star. We find that HR 8799 is a likely member of the ~30 Myr old Columba Association, implying planet masses ~6 times that of Jupiter. We consider Spitzer Space Telescope MIPS photometry of stars in the ~30 Myr old Tucana/Horologium and Columba Associations, the ~40 Myr old field Argus Association, and the ~70 Myr old AB Doradus moving group. The percentage of stars in these young stellar groups that display excess emission above the stellar photosphere at 24 and 70 μm wavelengths—indicative of the presence of a dusty debris disk—is compared with corresponding percentages for members of 11 open clusters and stellar associations with ages between 8 and 750 Myr, thus elucidating the decay of debris disks with time.

  15. Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

    Directory of Open Access Journals (Sweden)

    Vadym V. Kulish

    2017-12-01

    Full Text Available Rational design of active electrode materials is important for the development of advanced lithium and post-lithium batteries. Ab initio modeling can provide mechanistic understanding of the performance of prospective materials and guide design. We review our recent comparative ab initio studies of lithium, sodium, potassium, magnesium, and aluminum interactions with different phases of several actively experimentally studied electrode materials, including monoelemental materials carbon, silicon, tin, and germanium, oxides TiO2 and VxOy as well as sulphur-based spinels MS2 (M = transition metal. These studies are unique in that they provided reliable comparisons, i.e., at the same level of theory and using the same computational parameters, among different materials and among Li, Na, K, Mg, and Al. Specifically, insertion energetics (related to the electrode voltage and diffusion barriers (related to rate capability, as well as phononic effects, are compared. These studies facilitate identification of phases most suitable as anode or cathode for different types of batteries. We highlight the possibility of increasing the voltage, or enabling electrochemical activity, by amorphization and p-doping, of rational choice of phases of oxides to maximize the insertion potential of Li, Na, K, Mg, Al, as well as of rational choice of the optimum sulfur-based spinel for Mg and Al insertion, based on ab initio calculations. Some methodological issues are also addressed, including construction of effective localized basis sets, applications of Hubbard correction, generation of amorphous structures, and the use of a posteriori dispersion corrections.

  16. Ab initio R-matrix/Multi-channel Quantum Defect Theory applied to Molecular Core Excitation and Ionization

    International Nuclear Information System (INIS)

    Hiyama, M.; Kosugi, N.

    2004-01-01

    Full text: Ab initio R-matrix/MQDT approach, which is a combination of ab initio R-matrix techniques and the multi channel quantum defect theory (MQDT), has recently been developed by one of the present authors (MH) and Child, to successfully obtain the potential energy curves of Rydberg states converging to not only the lowest but also the higher ionized states. This approach is also applied to estimate the valence state interaction with Rydberg and continuum (ionization) channels. Very recently we have made an original ab initio polyatomic R-matrix/MQDT program package, GSCF4R based on Gaussian type basis functions for the bound and continuum states, to extensively study molecular excitation and ionization in the X-ray region as well as in the VUV region. We are going to report the results for core excitation and ionization of diatomic molecules such as NO and O 2 to show that the R-matrix/MQDT method is indispensable to describe the core-to-Rydberg states with the higher quantum number and the continuum states. These results lead us to the conclusion that the close-coupling approximation augmented with the correlation term within the R-matrix/MQDT formalism is powerful to calculate the Rydberg-valence mixing and the interchannel coupling between several core-ionized states

  17. Blood group astrology - why the AB0 blood groups do not determine the human character nor the appropriate nutrition

    Directory of Open Access Journals (Sweden)

    Martina Gajšek Grbec

    2016-04-01

    Full Text Available AB0 blood groups are inherited markers on blood cells. Since their discovery, there were numerous attempts to be attributed a wide variety of biological functions they don’t possess. The purpose of this article is primarily to inform the professional, as well as lay public that the theory of healthy nutrition based on AB0 blood groups represents nothing more than a pseudoscience used for mass exploitation and commercial purposes. ABO blood groups were attributed such characteristics by naturopathic doctor Peter D'Adamo, who on the basis of false methods and erroneous assumptions wrote a bestseller "Eat Right For Your Type". It claims that the blood groupsAB0 represent a "key to the functioning of our immune system" and that the blood group based diet represents a “key to the health of every man”. As in the case of nutrition based on the ABO blood groups, the scientific knowledge in the field of immunohematology is misused to mislead the lay public, we are obliged to explain the real meaning and the role of blood groups in health and disease, the misuse of blood groups in relation to healthy nutrition.

  18. Structural characterization of MAO and related aluminum complexes. 1. Solid-state (27)Al NMR with comparison to EFG tensors from ab initio molecular orbital calculations.

    Science.gov (United States)

    Bryant, P L; Harwell, C R; Mrse, A A; Emery, E F; Gan, Z; Caldwell, T; Reyes, A P; Kuhns, P; Hoyt, D W; Simeral, L S; Hall, R W; Butler, L G

    2001-12-05

    Experimental and ab initio molecular orbital techniques are developed for study of aluminum species with large quadrupole coupling constants to test structural models for methylaluminoxanes (MAO). The techniques are applied to nitrogen- and oxygen-containing complexes of aluminum and to solid MAO isolated from active commercial MAO preparations. (Aminato)- and (propanolato)aluminum clusters with 3-, 4-, and 6-coordinate aluminum sites are studied with three (27)Al NMR techniques optimized for large (27)Al quadrupole coupling constants: field-swept, frequency-stepped, and high-field MAS NMR. Four-membered (aminato)aluminum complexes with AlN(4) coordination yield slightly smaller C(q) values than similar AlN(2)C(2) sites: 12.2 vs 15.8 MHz. Planar 3-coordinate AlN(2)C sites have the largest C(q) values, 37 MHz. In all cases, molecular orbital calculations of the electric field gradient tensors yields C(q) and eta values that match with experiment, even for a large hexameric (aminato)aluminum cage. A D(3d) symmetry hexaaluminum oxane cluster, postulated as a model for MAO, yields a calculated C(q) of -23.7 MHz, eta = 0.7474, and predicts a spectrum that is too broad to match the field-swept NMR of methylaluminoxane, which shows at least three sites, all with C(q) values greater than 15 MHz but less than 21 MHz. Thus, the proposed hexaaluminum cluster, with its strained four-membered rings, is not a major component of MAO. However, calculations for dimers of the cage complex, either edge-bridged or face-bridged, show a much closer match to experiment. Also, MAO preparations differ, with a gel form of MAO having significantly larger (27)Al C(q) values than a nongel form, a conclusion reached on the basis of (27)Al NMR line widths in field-swept NMR spectra acquired from 13 to 24 T.

  19. AB INITIO calculations of magneto-optical effects

    Czech Academy of Sciences Publication Activity Database

    Kuneš, Jan; Oppeneer, P. M.

    2002-01-01

    Roč. 2, - (2002), s. 141-146 ISSN 1346-7948 R&D Projects: GA AV ČR IAA1010214 Institutional research plan: CEZ:AV0Z1010914 Keywords : electronic structure * ab initio calculation * polar magneto-optical Kerr effect * transitiom metal * uranium intermetallics * CrO 2 Subject RIV: BM - Solid Matter Physics ; Magnetism

  20. Monte Carlo simulation of AB-copolymers with saturating bonds

    DEFF Research Database (Denmark)

    Chertovich, A.C.; Ivanov, V.A.; Khokhlov, A.R.

    2003-01-01

    Structural transitions in a single AB-copolymer chain where saturating bonds can be formed between A- and B-units are studied by means of Monte Carlo computer simulations using the bond fluctuation model. Three transitions are found, coil-globule, coil-hairpin and globule-hairpin, depending...

  1. Early stage precipitation in aluminum alloys : An ab initio study

    NARCIS (Netherlands)

    Zhang, X.

    2017-01-01

    Multiscale computational materials science has reached a stage where many complicated phenomena or properties that are of great importance to manufacturing can be predicted or explained. The word “ab initio study” becomes commonplace as the development of density functional theory has enabled the

  2. Ab initio molecular dynamics simulation of laser melting of silicon

    NARCIS (Netherlands)

    Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

    1996-01-01

    The method of ab initio molecular dynamics, based on finite temperature density functional theory, is used to simulate laser heating of crystal silicon. We have found that a high concentration of excited electrons dramatically weakens the covalent bond. As a result, the system undergoes a melting

  3. STATE OF WORKS ON CREATION ABS FOR PASSENGER CARS

    Directory of Open Access Journals (Sweden)

    E. Getsovich

    2009-01-01

    Full Text Available Numerical modeling of vehicle braking process with ABS are presented. The applicability estimation of control process improvement in dual adaptive control systems is executed. Laboratory experiment results of determining pressure actuator characteristics are published. Piston diameter optimization is provided.

  4. Cyanogen Azide. Ionization Potentials and Ab Initio SCF MO Calculation

    DEFF Research Database (Denmark)

    Bak, Börge; Jansen, Peter; Stafast, Herbert

    1975-01-01

    The Ne(I) and He(I) photoelectron(PE) spectra of cyanogen azide, NCN3, have been recorded at high resolution. Their interpretation is achieved by comparison with the PE spectrum of HN3 and an ab initio LCGO SCF MO calculation. Deviations from Koopmans' theorem of quite different magnitudes...

  5. Ab initio study of alanine polypeptide chain twisting

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Yakubovich, Alexander V.; Solov'yov, Andrey V.

    2006-01-01

    chains. These particular degrees of freedom are essential for the characterization of the proteins folding process. Calculations have been carried out within the ab initio theoretical framework based on the density functional theory and accounting for all the electrons in the system. We have determined...

  6. Ab initio simulation of dislocation cores in metals

    International Nuclear Information System (INIS)

    Ventelon, L.

    2008-01-01

    In the framework of the multi scale simulation of metals and alloys plasticity, the aim of this study is to develop a methodology of ab initio dislocations study and to apply it to the [111] screw dislocation in the bc iron. (A.L.B.)

  7. Young Modulus of Crystalline Polyethylene from ab Initio Molecular Dynamics

    NARCIS (Netherlands)

    Hageman, J.C.L.; Meier, Robert J.; Heinemann, M.; Groot, R.A. de

    1997-01-01

    The Young modulus for crystalline polyethylene is calculated using ab initio molecular dynamics based on density functional theory in the local density approximation (DFT-LDA). This modulus, which can be seen as the ultimate value for the Young modulus of polyethylene fibers, is found to be 334 GPa.

  8. Ab initio electronic properties of dual phosphorus monolayers in silicon

    DEFF Research Database (Denmark)

    Drumm, Daniel W.; Per, Manolo C.; Budi, Akin

    2014-01-01

    In the midst of the epitaxial circuitry revolution in silicon technology, we look ahead to the next paradigm shift: effective use of the third dimension - in particular, its combination with epitaxial technology. We perform ab initio calculations of atomically thin epitaxial bilayers in silicon...

  9. Quantifying transition voltage spectroscopy of molecular junctions: Ab initio calculations

    DEFF Research Database (Denmark)

    Chen, Jingzhe; Markussen, Troels; Thygesen, Kristian Sommer

    2010-01-01

    Transition voltage spectroscopy (TVS) has recently been introduced as a spectroscopic tool for molecular junctions where it offers the possibility to probe molecular level energies at relatively low bias voltages. In this work we perform extensive ab initio calculations of the nonlinear current...

  10. Ab initio study of phase equilibria in TiCx

    DEFF Research Database (Denmark)

    Korzhavyi, P.A.; Pourovskii, L.V.; Hugosson, H.W.

    2002-01-01

    The phase diagram for the vacancy-ordered structures in the substoichiometric TiCx (x = 0.5-1.0) has been established from Monte Carlo simulations with the long-range pair and multisite effective interactions obtained from ab initio calculations. Three ordered superstructures of vacancies (Ti2C, Ti...

  11. Ab initio and kinetic modeling studies of formic acid oxidation

    DEFF Research Database (Denmark)

    Marshall, Paul; Glarborg, Peter

    2015-01-01

    A detailed chemical kinetic model for oxidation of formic acid (HOCHO) in flames has been developed, based on theoretical work and data from literature. Ab initio calculations were used to obtain rate coefficients for reactions of HOCHO with H, O, and HO2. Modeling predictions with the mechanism...

  12. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.

    2004-01-01

    The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...

  13. AB Toxins: A Paradigm Switch from Deadly to Desirable

    Directory of Open Access Journals (Sweden)

    Oludare Odumosu

    2010-06-01

    Full Text Available To ensure their survival, a number of bacterial and plant species have evolved a common strategy to capture energy from other biological systems. Being imperfect pathogens, organisms synthesizing multi-subunit AB toxins are responsible for the mortality of millions of people and animals annually. Vaccination against these organisms and their toxins has proved rather ineffective in providing long-term protection from disease. In response to the debilitating effects of AB toxins on epithelial cells of the digestive mucosa, mechanisms underlying toxin immunomodulation of immune responses have become the focus of increasing experimentation. The results of these studies reveal that AB toxins may have a beneficial application as adjuvants for the enhancement of immune protection against infection and autoimmunity. Here, we examine similarities and differences in the structure and function of bacterial and plant AB toxins that underlie their toxicity and their exceptional properties as immunomodulators for stimulating immune responses against infectious disease and for immune suppression of organ-specific autoimmunity.

  14. Move of Purchasing Offices TS – AB* – AT*

    CERN Multimedia

    FI Department

    2008-01-01

    The TS – AB* - AT* Purchasing Offices and the Purchasing Pool have moved to Building 5 – 2nd and *3rd floors. The phone and fax numbers are unchanged. We apologize for any inconvenience caused by the move. Thank you for your understanding. Finance Department – Purchasing Service.

  15. EST Table: AB046365 [KAIKOcDNA[Archive

    Lifescience Database Archive (English)

    Full Text Available 1073 aa FBpp0259641|DyakGE14631-PA 10/08/27 47 %/329 aa W03F8.5#CE34386#WBGene00002247#locus:lam- 1#laminin#...AB046365 10/09/29 97 %/1069 aa dbj|BAB21565.1| laminin [Bombyx mori] 10/08/27 40 %/

  16. Information Manual: Procedures, Planning Concepts, Subsystems. ABS Publication No. 3.

    Science.gov (United States)

    California Univ., Berkeley.

    This report, the third in a series which presents the results of a systems analysis of the problem of providing science and engineering buildings at the university level, is a technical manual for using the Academic Building Systems (ABS) approach in programing, designing, and constructing such facilities. The document presents (1) planning…

  17. Bicanonical ab Initio Molecular Dynamics for Open Systems.

    Science.gov (United States)

    Frenzel, Johannes; Meyer, Bernd; Marx, Dominik

    2017-08-08

    Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen [ J. Chem. Phys. 1995 , 102 , 2851 - 2863 ] to calculate chemical potentials of liquids and solids, an ab initio simulation technique is devised, which introduces a fictitious dynamics of two superimposed but otherwise independent periodic systems including full electronic structure, such that either the chemical potential or the average fractional particle number of a specific chemical species can be kept constant. As proof of concept, we demonstrate that solvation free energies can be computed from these bicanonical ab initio simulations upon directly superimposing pure bulk water and the respective aqueous solution being the two limiting systems. The method is useful in many circumstances, for instance for studying heterogeneous catalytic processes taking place on surfaces where the chemical potential of reactants rather than their number is controlled and opens a pathway toward ab initio simulations at constant electrochemical potential.

  18. Ab initio calculations of mechanical properties: Methods and applications

    Czech Academy of Sciences Publication Activity Database

    Pokluda, J.; Černý, Miroslav; Šob, Mojmír; Umeno, Y.

    2015-01-01

    Roč. 73, AUG (2015), s. 127-158 ISSN 0079-6425 R&D Projects: GA ČR(CZ) GAP108/12/0311 Institutional support: RVO:68081723 Keywords : Ab initio methods * Elastic moduli * Intrinsic hardness * Stability analysis * Theoretical strength * Intrinsic brittleness/ductility Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 31.083, year: 2015

  19. Further Food for Thought on the "ABS Guide"

    Science.gov (United States)

    Hussain, Simon

    2012-01-01

    This paper replies to points raised by the editors of the "ABS Guide", Huw Morris, Charles Harvey, Aidan Kelly and Michael Rowlinson (2011) "Accounting Education: an international journal", 20(6), pp. 561-573) in response to a paper published in a previous issue of "Accounting Education" (Hussain, S. (2011)…

  20. The Properties of Some Simple Covalent Hydrides: An Ab Initio ...

    African Journals Online (AJOL)

    Some properties of the monomeric binary hydrides of the elements of the first two rows of the periodic table have been determined using ab initio molecular orbital theory. The properties in question are the energetic, structural, electronic, topological and vibrational characteristics. In general, a gradual convergence towards ...

  1. Food for Thought on the "ABS Academic Journal Quality Guide"

    Science.gov (United States)

    Hussain, Simon

    2011-01-01

    This paper discusses issues relating to the use of the Association of Business Schools' (ABS) "Academic Journal Quality Guide" within UK business schools. It also looks at several specific issues raised by the Chair of the British Accounting Association/British Accounting and Finance Association regarding the ratings for top…

  2. Hydrogen Bond Dynamics in Aqueous Solutions: Ab initio Molecular ...

    Indian Academy of Sciences (India)

    Rate equation for the decay of CHB(t) · Definition of Hydrogen Bonds · Results of Molecular Dynamics · Dynamics of anion-water and water-water hydrogen bonds · Structural relaxation of anion-water & water-water H-bonds · Ab initio Molecular Dynamics : · Slide 14 · Dynamics of hydrogen bonds : CPMD results · Slide 16.

  3. Kinesin-2 KIF3AB exhibits novel ATPase characteristics.

    Science.gov (United States)

    Albracht, Clayton D; Rank, Katherine C; Obrzut, Steven; Rayment, Ivan; Gilbert, Susan P

    2014-10-03

    KIF3AB is an N-terminal processive kinesin-2 family member best known for its role in intraflagellar transport. There has been significant interest in KIF3AB in defining the key principles that underlie the processivity of KIF3AB in comparison with homodimeric processive kinesins. To define the ATPase mechanism and coordination of KIF3A and KIF3B stepping, a presteady-state kinetic analysis was pursued. For these studies, a truncated murine KIF3AB was generated. The results presented show that microtubule association was fast at 5.7 μm(-1) s(-1), followed by rate-limiting ADP release at 12.8 s(-1). ATP binding at 7.5 μm(-1) s(-1) was followed by an ATP-promoted isomerization at 84 s(-1) to form the intermediate poised for ATP hydrolysis, which then occurred at 33 s(-1). ATP hydrolysis was required for dissociation of the microtubule·KIF3AB complex, which was observed at 22 s(-1). The dissociation step showed an apparent affinity for ATP that was very weak (K½,ATP at 133 μm). Moreover, the linear fit of the initial ATP concentration dependence of the dissociation kinetics revealed an apparent second-order rate constant at 0.09 μm(-1) s(-1), which is inconsistent with fast ATP binding at 7.5 μm(-1) s(-1) and a Kd ,ATP at 6.1 μm. These results suggest that ATP binding per se cannot account for the apparent weak K½,ATP at 133 μm. The steady-state ATPase Km ,ATP, as well as the dissociation kinetics, reveal an unusual property of KIF3AB that is not yet well understood and also suggests that the mechanochemistry of KIF3AB is tuned somewhat differently from homodimeric processive kinesins. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

  4. Efficient computation of smoothing splines via adaptive basis sampling

    KAUST Repository

    Ma, Ping

    2015-06-24

    © 2015 Biometrika Trust. Smoothing splines provide flexible nonparametric regression estimators. However, the high computational cost of smoothing splines for large datasets has hindered their wide application. In this article, we develop a new method, named adaptive basis sampling, for efficient computation of smoothing splines in super-large samples. Except for the univariate case where the Reinsch algorithm is applicable, a smoothing spline for a regression problem with sample size n can be expressed as a linear combination of n basis functions and its computational complexity is generally O(n3). We achieve a more scalable computation in the multivariate case by evaluating the smoothing spline using a smaller set of basis functions, obtained by an adaptive sampling scheme that uses values of the response variable. Our asymptotic analysis shows that smoothing splines computed via adaptive basis sampling converge to the true function at the same rate as full basis smoothing splines. Using simulation studies and a large-scale deep earth core-mantle boundary imaging study, we show that the proposed method outperforms a sampling method that does not use the values of response variables.

  5. Efficient computation of smoothing splines via adaptive basis sampling

    KAUST Repository

    Ma, Ping; Huang, Jianhua Z.; Zhang, Nan

    2015-01-01

    © 2015 Biometrika Trust. Smoothing splines provide flexible nonparametric regression estimators. However, the high computational cost of smoothing splines for large datasets has hindered their wide application. In this article, we develop a new method, named adaptive basis sampling, for efficient computation of smoothing splines in super-large samples. Except for the univariate case where the Reinsch algorithm is applicable, a smoothing spline for a regression problem with sample size n can be expressed as a linear combination of n basis functions and its computational complexity is generally O(n3). We achieve a more scalable computation in the multivariate case by evaluating the smoothing spline using a smaller set of basis functions, obtained by an adaptive sampling scheme that uses values of the response variable. Our asymptotic analysis shows that smoothing splines computed via adaptive basis sampling converge to the true function at the same rate as full basis smoothing splines. Using simulation studies and a large-scale deep earth core-mantle boundary imaging study, we show that the proposed method outperforms a sampling method that does not use the values of response variables.

  6. Different efficiency of UmuDC and MucAB proteins in UV light induced mutagenesis in Escherichia coli

    International Nuclear Information System (INIS)

    Blanco, M.; Herrera, G.; Aleixandre, V.

    1986-01-01

    Two multicopy plasmids carrying either the umuDC or the mucAB operon were used to compare the efficiency of UmuDC and MucAB proteins in UV mutagenesis of Escherichia coli K12. It was found that in recA + uvr + bacteria, plasmid pIC80, mucAB + mediated UV mutagenesis more efficiently than did plasmid pSE 117, umuDC + . A similar result was obtained in lex A51(Def) cells, excluding the possibility that this was due to a differential regulation by LexA of the umuDC and mucAB operons. We conclude that some structural characteristic of the UmuDC and MucAB proteins determines their different efficiency in UV mutagenesis. This characteristic could be also responsible for the observation that in the recA430 mutant, pIC80 but no pSE117 can mediate UV mutagenesis. In the recAS142 mutant pIC80 also promoted UV mutagenesis more efficiently than pSE117. In this mutant, the recombination proficiency, the protease activity toward LexA and the mutation frequency were increased by the presence of adenine in the medium. In recA + uvrB5 bacteria, plasmid pSE117, umuDC caused both an increase in UV sensitivity as well as a reduction in the mutation frequency. These negative effects resulting from the overproduction of UmuDC proteins were higher in recA142 uvrB5 than in recA + uvrB5 cells. In contrast, overproduction of MucAB proteins in excision-deficient bacteria containing pIC80 led to a large increase in the mutation frequency. We suggest that the functional differences between UmuDC and MucAB proteins might be due to their different dependence on the direct role of RecA protease in UV mutagenesis. (orig.)

  7. Personnel Neutron Monitoring at AB Atomenergi

    Energy Technology Data Exchange (ETDEWEB)

    Hagsgaard, S; Widell, C O

    1964-02-15

    The routine personnel monitoring of fast neutrons is carried out by the counting of tracks in a nuclear emulsion. The tracks are counted in a microscope on a projection screen. This is a very tedious job and is only done on irradiated films which are counted over 6 mm{sup 2}. The irradiated films are selected according to the recorded dose on the gamma film. It is often difficult to tell how much the visible tracks have faded during a two-weeks period. Fortunately the fading does not often exceed 20 % for this period. If the dosimeter has been gamma-irradiated, it may be difficult to recognize the proton tracks. If the film is stored for some time before being developed, this gamma fog will to some extent fade away. For large neutron doses a foil activation dosimeter is used. This dosimeter consists of a cadmium-shielded phosphorus foil, a cadmium shielded gold foil and an unshielded gold foil. The phosphorus foil has to be counted shortly after exposure.

  8. Personnel Neutron Monitoring at AB Atomenergi

    International Nuclear Information System (INIS)

    Hagsgaard, S.; Widell, C.O.

    1964-02-01

    The routine personnel monitoring of fast neutrons is carried out by the counting of tracks in a nuclear emulsion. The tracks are counted in a microscope on a projection screen. This is a very tedious job and is only done on irradiated films which are counted over 6 mm 2 . The irradiated films are selected according to the recorded dose on the gamma film. It is often difficult to tell how much the visible tracks have faded during a two-weeks period. Fortunately the fading does not often exceed 20 % for this period. If the dosimeter has been gamma-irradiated, it may be difficult to recognize the proton tracks. If the film is stored for some time before being developed, this gamma fog will to some extent fade away. For large neutron doses a foil activation dosimeter is used. This dosimeter consists of a cadmium-shielded phosphorus foil, a cadmium shielded gold foil and an unshielded gold foil. The phosphorus foil has to be counted shortly after exposure

  9. Advanced Fuel Cycle Cost Basis

    Energy Technology Data Exchange (ETDEWEB)

    D. E. Shropshire; K. A. Williams; W. B. Boore; J. D. Smith; B. W. Dixon; M. Dunzik-Gougar; R. D. Adams; D. Gombert; E. Schneider

    2009-12-01

    This report, commissioned by the U.S. Department of Energy (DOE), provides a comprehensive set of cost data supporting a cost analysis for the relative economic comparison of options for use in the Advanced Fuel Cycle Initiative (AFCI) Program. The report describes the AFCI cost basis development process, reference information on AFCI cost modules, a procedure for estimating fuel cycle costs, economic evaluation guidelines, and a discussion on the integration of cost data into economic computer models. This report contains reference cost data for 25 cost modules—23 fuel cycle cost modules and 2 reactor modules. The cost modules were developed in the areas of natural uranium mining and milling, conversion, enrichment, depleted uranium disposition, fuel fabrication, interim spent fuel storage, reprocessing, waste conditioning, spent nuclear fuel (SNF) packaging, long-term monitored retrievable storage, near surface disposal of low-level waste (LLW), geologic repository and other disposal concepts, and transportation processes for nuclear fuel, LLW, SNF, transuranic, and high-level waste.

  10. Advanced Fuel Cycle Cost Basis

    Energy Technology Data Exchange (ETDEWEB)

    D. E. Shropshire; K. A. Williams; W. B. Boore; J. D. Smith; B. W. Dixon; M. Dunzik-Gougar; R. D. Adams; D. Gombert

    2007-04-01

    This report, commissioned by the U.S. Department of Energy (DOE), provides a comprehensive set of cost data supporting a cost analysis for the relative economic comparison of options for use in the Advanced Fuel Cycle Initiative (AFCI) Program. The report describes the AFCI cost basis development process, reference information on AFCI cost modules, a procedure for estimating fuel cycle costs, economic evaluation guidelines, and a discussion on the integration of cost data into economic computer models. This report contains reference cost data for 26 cost modules—24 fuel cycle cost modules and 2 reactor modules. The cost modules were developed in the areas of natural uranium mining and milling, conversion, enrichment, depleted uranium disposition, fuel fabrication, interim spent fuel storage, reprocessing, waste conditioning, spent nuclear fuel (SNF) packaging, long-term monitored retrievable storage, near surface disposal of low-level waste (LLW), geologic repository and other disposal concepts, and transportation processes for nuclear fuel, LLW, SNF, and high-level waste.

  11. Conceptual basis of outcome measures.

    Science.gov (United States)

    Keith, R A

    1995-01-01

    Because of its treatment configuration and the assumption of long-term benefit, rehabilitation has had a continuing interest in the measurement of outcomes. The utility of outcome indicators rests on their conceptual foundations, the technical development of measures and validation research. Some measures, particularly of functional status, have become increasingly sophisticated with the application of psychometric and statistical analysis techniques. Less effort has been devoted to an elaboration of their theoretical basis. A first step is an examination of the assumptions underlying outcome measures, the purpose of this article. Central to an understanding is clarification of definitions of key terms such as outcomes, independence, impairment, disability and handicap. All outcome measures must be seen as part of a social context of norms and expectations. However, most norms in rehabilitation are implied rather than explicit. The assumptions behind several common outcomes are examined with suggestions for ways to increase their utility. The ability of rehabilitation to compete in the current climate, stressing cost-effectiveness, will depend heavily on the robustness of outcome measures.

  12. Basis Document for Sludge Stabilization

    CERN Document Server

    Risenmay, H R

    2001-01-01

    DOE-RL recently issued Safety Evaluation Report (SER) amendments to the PFP Final Safety Analysis Report, HNF-SD-CP-SAR-021 Rev. 2. The Justification for Continued Operations for 2736-ZB and plutonium oxides in BTCs Safety Basis change (letter DOE-RL ABD-074) was approved by one of the SERs. Also approved by SER was the revised accident analysis for Magnesium Hydroxide Precipitation Process (MHPP) gloveboxes HC-230C-3 and HC-230C-5 containing increased glovebox inventories and corresponding increases in seismic release consequence. Numerous implementing documents require revision and issuance to implement the SER approvals. The SER plutonium oxides into BTCs specifically limited the SER scope to ''pure or clean oxides, i.e., 85 wt% or grater Pu, in this feed change'' (SER Section 3.0 Base Information paragraph 4 [page 11]). Comprehensive USQ Evaluation PFP-2001-12 addressed the packaging of Pu alloy metals into BTCs, and the packaging of Pu alloy oxides (powders) into food pack cans and determined that the ac...

  13. Advanced Fuel Cycle Cost Basis

    Energy Technology Data Exchange (ETDEWEB)

    D. E. Shropshire; K. A. Williams; W. B. Boore; J. D. Smith; B. W. Dixon; M. Dunzik-Gougar; R. D. Adams; D. Gombert; E. Schneider

    2008-03-01

    This report, commissioned by the U.S. Department of Energy (DOE), provides a comprehensive set of cost data supporting a cost analysis for the relative economic comparison of options for use in the Advanced Fuel Cycle Initiative (AFCI) Program. The report describes the AFCI cost basis development process, reference information on AFCI cost modules, a procedure for estimating fuel cycle costs, economic evaluation guidelines, and a discussion on the integration of cost data into economic computer models. This report contains reference cost data for 25 cost modules—23 fuel cycle cost modules and 2 reactor modules. The cost modules were developed in the areas of natural uranium mining and milling, conversion, enrichment, depleted uranium disposition, fuel fabrication, interim spent fuel storage, reprocessing, waste conditioning, spent nuclear fuel (SNF) packaging, long-term monitored retrievable storage, near surface disposal of low-level waste (LLW), geologic repository and other disposal concepts, and transportation processes for nuclear fuel, LLW, SNF, transuranic, and high-level waste.

  14. Effect of monoclonal antibodies (MoAb) to class I and class II HLA antigens on lectin- and MoAb OKT3-induced lymphocyte proliferation.

    Science.gov (United States)

    Akiyama, Y; Zicht, R; Ferrone, S; Bonnard, G D; Herberman, R B

    1985-04-01

    We have examined the effect of several monoclonal antibodies (MoAb) to monomorphic determinants of class II HLA antigens, and MoAb to monomorphic determinants of class I HLA antigens and to beta-2-microglobulin (beta 2-mu) on lectin- and MoAb OKT3-induced proliferation of human peripheral blood mononuclear cells (PBMNC) and cultured T cells (CTC). Some, but not all, anti-class II HLA MoAb inhibited the proliferative response of PBMNC to MoAb OKT3 and pokeweed mitogen (PWM). The degree of inhibitory effect varied considerably. This effect was not limited to anti-class II HLA MoAb since anti-class I HLA MoAb and anti-beta 2-mu MoAb also inhibited MoAb OKT3- or PWM-induced proliferative responses. In contrast, the response of PBMNC to phytohemagglutinin (PHA) and concanavalin A (Con A) was not blocked by any anti-class II HLA MoAb. However, some anti-class II HLA MoAb also inhibited the proliferative response of CTC plus allogeneic peripheral blood adherent accessory cells (AC) to PHA or Con A as well as to MoAb OKT3 or PWM. This may be attributable to the substantially greater class II HLA antigen expression by CTC than by fresh lymphocytes. Pretreatment of either CTC or AC with anti-class II HLA MoAb inhibited OKT3-induced proliferation. In contrast, pretreatment of CTC, but not AC, with anti-class I HLA MoAb inhibited the proliferative response of CTC to OKT3. Pretreatment of CTC with anti-class I HLA MoAb inhibited PHA-, Con A and PWM-induced proliferation, to a greater degree than the anti-class II HLA MoAb. It appears as if lymphocyte activation by different mitogens exhibits variable requirements for the presence of cells expressing major histocompatibility determinants. Binding of Ab to membrane markers may interfere with lymphocyte-AC cooperation, perhaps by inhibiting binding of mitogens to their receptors or by interfering with lymphocyte and AC function. We also have examined the role of class II HLA antigens on CTC by depleting class II HLA-positive cells

  15. The melt rheological behavior of AB, ABA, BAB, and (AB)n block copolymers with monodisperse aramide segments

    NARCIS (Netherlands)

    Araichimani, A.; Dullaert, Konraad; Gaymans, R.J.

    2009-01-01

    The melt rheological behavior of segmented block copolymers with high melting diamide (A) hard segments (HS) and polyether (B) soft segments was studied. The block copolymers can be classified as B (monoblock), AB (diblock), ABA (triblock, diamide end segment), BAB (triblock, diamide mid-segment)

  16. Protective mAbs and Cross-Reactive mAbs Raised by Immunization with Engineered Marburg Virus GPs.

    Directory of Open Access Journals (Sweden)

    Marnie L Fusco

    2015-06-01

    Full Text Available The filoviruses, which include the marburg- and ebolaviruses, have caused multiple outbreaks among humans this decade. Antibodies against the filovirus surface glycoprotein (GP have been shown to provide life-saving therapy in nonhuman primates, but such antibodies are generally virus-specific. Many monoclonal antibodies (mAbs have been described against Ebola virus. In contrast, relatively few have been described against Marburg virus. Here we present ten mAbs elicited by immunization of mice using recombinant mucin-deleted GPs from different Marburg virus (MARV strains. Surprisingly, two of the mAbs raised against MARV GP also cross-react with the mucin-deleted GP cores of all tested ebolaviruses (Ebola, Sudan, Bundibugyo, Reston, but these epitopes are masked differently by the mucin-like domains themselves. The most efficacious mAbs in this panel were found to recognize a novel "wing" feature on the GP2 subunit that is unique to Marburg and does not exist in Ebola. Two of these anti-wing antibodies confer 90 and 100% protection, respectively, one hour post-exposure in mice challenged with MARV.

  17. Preparation, biodistribution, and dosimetry of 188Re-Labeled MoAb ior cea1 and its f(ab')2 fragments by avidin-biotin strategy

    International Nuclear Information System (INIS)

    Ferro-Flores, Guillermina; Pimentel-Gonzalez, Gilmara; Gonzalez-Zavala, Maria Antonia; Murphy, Consuelo Arteaga de; Melendez-Alafort, Laura; Tendilla, Jose I.; Croft, Barbara Y.

    1999-01-01

    The biotinylated monoclonal antibody (MoAb) ior cea1 and its F(ab') 2 fragments were labeled with Re-188 by combination of avidin-biotin strategy. 188 Re-MoAb, 188 Re-MoAb-biotin, 188 Re-F(ab') 2 , and 188 Re-F(ab') 2 -biotin preparations were produced for these studies with specific activities of 1.30±0.18 GBq/mg and from instant freeze-dried kit formulations using ethane-1-hydroxy-1,1-diphosphonic acid (EHDP) as a weak competing ligand. There were no significant differences (p>0.05) between the biodistribution in mice of biotinylated and unbiotinylated 188 Re-labeled immunoconjugates. When avidin was injected as a chase after injection of 188 Re-MoAb-biotin or 188 Re-F(ab') 2 -biotin, the blood radioactivity level decreased approximately 75% (cumulated activity) and the effective dose decreased almost 25% with respect to that of the radioimmunoconjugates in which the chase effect was not used. Our results suggest that 188 Re-labeled biotinylated MoAb ior cea1 and its F(ab') 2 fragments prepared by this method are stable complexes in vivo

  18. Large deviations

    CERN Document Server

    Varadhan, S R S

    2016-01-01

    The theory of large deviations deals with rates at which probabilities of certain events decay as a natural parameter in the problem varies. This book, which is based on a graduate course on large deviations at the Courant Institute, focuses on three concrete sets of examples: (i) diffusions with small noise and the exit problem, (ii) large time behavior of Markov processes and their connection to the Feynman-Kac formula and the related large deviation behavior of the number of distinct sites visited by a random walk, and (iii) interacting particle systems, their scaling limits, and large deviations from their expected limits. For the most part the examples are worked out in detail, and in the process the subject of large deviations is developed. The book will give the reader a flavor of how large deviation theory can help in problems that are not posed directly in terms of large deviations. The reader is assumed to have some familiarity with probability, Markov processes, and interacting particle systems.

  19. Introducing ab initio based neural networks for transition-rate prediction in kinetic Monte Carlo simulations

    Science.gov (United States)

    Messina, Luca; Castin, Nicolas; Domain, Christophe; Olsson, Pär

    2017-02-01

    The quality of kinetic Monte Carlo (KMC) simulations of microstructure evolution in alloys relies on the parametrization of point-defect migration rates, which are complex functions of the local chemical composition and can be calculated accurately with ab initio methods. However, constructing reliable models that ensure the best possible transfer of physical information from ab initio to KMC is a challenging task. This work presents an innovative approach, where the transition rates are predicted by artificial neural networks trained on a database of 2000 migration barriers, obtained with density functional theory (DFT) in place of interatomic potentials. The method is tested on copper precipitation in thermally aged iron alloys, by means of a hybrid atomistic-object KMC model. For the object part of the model, the stability and mobility properties of copper-vacancy clusters are analyzed by means of independent atomistic KMC simulations, driven by the same neural networks. The cluster diffusion coefficients and mean free paths are found to increase with size, confirming the dominant role of coarsening of medium- and large-sized clusters in the precipitation kinetics. The evolution under thermal aging is in better agreement with experiments with respect to a previous interatomic-potential model, especially concerning the experiment time scales. However, the model underestimates the solubility of copper in iron due to the excessively high solution energy predicted by the chosen DFT method. Nevertheless, this work proves the capability of neural networks to transfer complex ab initio physical properties to higher-scale models, and facilitates the extension to systems with increasing chemical complexity, setting the ground for reliable microstructure evolution simulations in a wide range of alloys and applications.

  20. Trends in magnetism of free Rh clusters via relativistic ab-initio calculations.

    Science.gov (United States)

    Šipr, O; Ebert, H; Minár, J

    2015-02-11

    A fully relativistic ab-initio study on free Rh clusters of 13-135 atoms is performed to identify general trends concerning their magnetism and to check whether concepts which proved to be useful in interpreting magnetism of 3d metals are applicable to magnetism of 4d systems. We found that there is no systematic relation between local magnetic moments and coordination numbers. On the other hand, the Stoner model appears well-suited both as a criterion for the onset of magnetism and as a guide for the dependence of local magnetic moments on the site-resolved density of states at the Fermi level. Large orbital magnetic moments antiparallel to spin magnetic moments were found for some sites. The intra-atomic magnetic dipole Tz term can be quite large at certain sites but as a whole it is unlikely to affect the interpretation of x-ray magnetic circular dichroism experiments based on the sum rules.

  1. Framing effects: behavioral dynamics and neural basis.

    Science.gov (United States)

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

    2010-09-01

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

  2. The CodY-dependent clhAB2 operon is involved in cell shape, chaining and autolysis in Bacillus cereus ATCC 14579.

    Science.gov (United States)

    Huillet, Eugénie; Bridoux, Ludovic; Wanapaisan, Pagakrong; Rejasse, Agnès; Peng, Qi; Panbangred, Watanalai; Lereclus, Didier

    2017-01-01

    The Gram-positive pathogen Bacillus cereus is able to grow in chains of rod-shaped cells, but the regulation of chaining remains largely unknown. Here, we observe that glucose-grown cells of B. cereus ATCC 14579 form longer chains than those grown in the absence of glucose during the late exponential and transition growth phases, and identify that the clhAB2 operon is required for this chain lengthening phenotype. The clhAB2 operon is specific to the B. cereus group (i.e., B. thuringiensis, B. anthracis and B. cereus) and encodes two membrane proteins of unknown function, which are homologous to the Staphylococcus aureus CidA and CidB proteins involved in cell death control within glucose-grown cells. A deletion mutant (ΔclhAB2) was constructed and our quantitative image analyses show that ΔclhAB2 cells formed abnormal short chains regardless of the presence of glucose. We also found that glucose-grown cells of ΔclhAB2 were significantly wider than wild-type cells (1.47 μm ±CI95% 0.04 vs 1.19 μm ±CI95% 0.03, respectively), suggesting an alteration of the bacterial cell wall. Remarkably, ΔclhAB2 cells showed accelerated autolysis under autolysis-inducing conditions, compared to wild-type cells. Overall, our data suggest that the B. cereus clhAB2 operon modulates peptidoglycan hydrolase activity, which is required for proper cell shape and chain length during cell growth, and down-regulates autolysin activity. Lastly, we studied the transcription of clhAB2 using a lacZ transcriptional reporter in wild-type, ccpA and codY deletion-mutant strains. We found that the global transcriptional regulatory protein CodY is required for the basal level of clhAB2 expression under all conditions tested, including the transition growth phase while CcpA, the major global carbon regulator, is needed for the high-level expression of clhAB2 in glucose-grown cells.

  3. The genetic basis of gout.

    Science.gov (United States)

    Merriman, Tony R; Choi, Hyon K; Dalbeth, Nicola

    2014-05-01

    Gout results from deposition of monosodium urate (MSU) crystals. Elevated serum urate concentrations (hyperuricemia) are not sufficient for the development of disease. Genome-wide association studies (GWAS) have identified 28 loci controlling serum urate levels. The largest genetic effects are seen in genes involved in the renal excretion of uric acid, with others being involved in glycolysis. Whereas much is understood about the genetic control of serum urate levels, little is known about the genetic control of inflammatory responses to MSU crystals. Extending knowledge in this area depends on recruitment of large, clinically ascertained gout sample sets suitable for GWAS. Copyright © 2014 Elsevier Inc. All rights reserved.

  4. Targets Fishing and Identification of Calenduloside E as Hsp90AB1: Design, Synthesis, and Evaluation of Clickable Activity-Based Probe

    Science.gov (United States)

    Wang, Shan; Tian, Yu; Zhang, Jing-Yi; Xu, Hui-Bo; Zhou, Ping; Wang, Min; Lu, Sen-Bao; Luo, Yun; Wang, Min; Sun, Gui-Bo; Xu, Xu-Dong; Sun, Xiao-Bo

    2018-01-01

    Calenduloside E (CE), a natural triterpenoid compound isolated from Aralia elata, can protect against ox-LDL-induced human umbilical vein endothelial cell (HUVEC) injury in our previous reports. However, the exact targets and mechanisms of CE remain elusive. For the sake of resolving this question, we designed and synthesized a clickable activity-based probe (CE-P), which could be utilized to fish the functional targets in HUVECs using a gel-based strategy. Based on the previous studies of the structure-activity relationship (SAR), we introduced an alkyne moiety at the C-28 carboxylic group of CE, which kept the protective and anti-apoptosis activity. Via proteomic approach, one of the potential proteins bound to CE-P was identified as Hsp90AB1, and further verification was performed by pure recombinant Hsp90AB1 and competitive assay. These results demonstrated that CE could bind to Hsp90AB1. We also found that CE could reverse the Hsp90AB1 decrease after ox-LDL treatment. To make our results more convincing, we performed SPR analysis and the affinity kinetic assay showed that CE/CE-P could bind to Hsp90AB1 in a dose-dependent manner. Taken together, our research showed CE could probably bind to Hsp90AB1 to protect the cell injury, which might provide the basis for the further exploration of its cardiovascular protective mechanisms. For the sake of resolving this question, we designed and synthesized a clickable activity-based probe (CE-P), which could be utilized to fish the functional targets in HUVECs using a gel-based strategy. PMID:29875664

  5. Leerteoretiese basis van die andragogie

    Directory of Open Access Journals (Sweden)

    C. J. A. Simpson

    1991-06-01

    Full Text Available Learning theory basis of andragogy. A cursory glance at andragogy creates the impression that humanistic learning theory plays an all encompassing role in the learner centered approach andragogy espouses. A closer look, however, reveals that Knowles (1973, after having made an intensive study of learning theory, created an extensive framework within which human resource development can take place. The fact that Knowles attracted critique from different areas, led to a need to ascertain the role different learning theories, if any, played in the emergence of andragogy. Having looked at the assumptions displayed by the andragogical approach, as well as a comparison of different learning theories and their connection with andragogy, it became clear that andragogy contains elements of various learning theories in an adapted way. These adaptations resulted in an approach to adult education in which learners are given the opportunity to be part of the learning process in such a way that they themselves contribute to the development which takes place. Opsomming Met 'n eerste oogopslag wil dit voorkom asof humanistiese leerteorie 'n oorheersende rol in die leerdergesentreerde benadering van andragogie speel. By nadere ondersoek blyk dit egter dat Knowles (1973, na 'n deeglike studie van verskillende leerteoretiese beginsels, 'n omvangryke raamwerk geskep het waarbinne, aan die hand van verskeie aangepaste leerteoretiese beginsels, menslike hulpbronontwikkeling kan plaasvind. As gevolg van die feit dat Knowles vanuit verskillende oorde kritiek op die lyf geloop het, is besluit om die rol wat verskillende leerteorieë in andragogie speel, te bestudeer. Dit blyk dat andragogie nie net elemente van verskillende leerteorieë bevat nie, maar dat toepaslike aspekte van die teoriee wat ondersoek is, benut en aangepas is om 'n geintegreerde benadering te bewerkstellig waarin veral volwassene-leerders by leergeleenthede en hulle selfontwikkeling betrek word.

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

    Czech Academy of Sciences Publication Activity Database

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

    2012-01-01

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

  7. On the choice of basis functions to eliminate false roots of the quantization condition in quantum defect theory

    International Nuclear Information System (INIS)

    Child, M S; Hiyama, M

    2007-01-01

    It is shown that the inherent arbitrariness in the construction of basis functions in quantum defect theory allows a choice that eliminates the occurrence of false roots of the quantization condition, with energies below the minimum of the channel potential. Comparisons are given with the well-known Ham procedure and with the more recent generalization to arbitrary fields by Jungen and Texier. The significance of the results for ab initio R matrix/MQDT studies is also discussed

  8. Development of Anti-lock Braking System (ABS) for Vehicles Braking

    OpenAIRE

    Minh Vu Trieu; Oamen Godwin; Vassiljeva Kristina; Teder Leo

    2016-01-01

    This paper develops a real laboratory of anti-lock braking system (ABS) for vehicle and conducts real experiments to verify the ability of this ABS to prevent the vehicle wheel from being locked while braking. Two controllers of PID and fuzzy logic are tested for analysis and comparison. This ABS laboratory is designed for bachelor and master students to simulate and analyze performances of ABS with different control techniques on various roads and load conditions. Thi...

  9. Physical basis for biological effect

    International Nuclear Information System (INIS)

    Goodhead, D.T.

    1987-01-01

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

  10. Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range

    Science.gov (United States)

    Eggenberger, Rolf; Gerber, Stefan; Huber, Hanspeter; Searles, Debra; Welker, Marc

    1992-08-01

    The shear viscosity is calculated ab initio for the liquid and hypercritical state, i.e. a previously published potential for Ne 2, obtained from ab initio calculations including electron correlation, is used in classical equilibrium molecular dynamics simulations to obtain the shear viscosity from a Green-Kubo integral. The quality of the results is quite uniform over a large pressure range up to 1000 MPa and a wide temperature range from 26 to 600 K. In most cases the calculated shear viscosity deviates by less than 10% from the experimental value, in general the error being only a few percent.

  11. Genetic basis of endocrine pathology

    Directory of Open Access Journals (Sweden)

    T.V. Sorokman

    2017-05-01

    Full Text Available The purpose of the review was analysis of literature data relating to the molecular genetic basis and diagnosis of endocrine pathology. We searched for published and unpublished researches using Pubmed as the search engine by the keywords: ‘genes’, ‘endocrine diseases’, ‘molecular diagnostics’, ‘prohormones’, ‘nuclear receptors and transcription factors’, taking into consideration studies conducted over the last 10 years, citation review of relevant primary and review articles, conference abstracts, personal files, and contact with expert informants. The criterion for the selection of articles for the study was based on their close relevance to the topic, thus out of 144 analyzed articles, the findings of the researchers covered in 32 articles were crucial. The described nosologies presented various heredi­tary forms of hypopituitarism, disturbances of steroid hormone biosynthesis, abnormal gender formation, monogenic forms of diabetes mellitus, endocrine tumors, etc. Pathology is identified that is associated with a mutation of genes encoding protein prohormones, receptors, steroid biosynthesis enzymes, intracellular signaling molecules, transport proteins, ion channels, and transcription factors. Among the endocrine diseases associated with defects in genes encoding protein prohormones, the defects of the GH1 gene are most common, the defects in the gene CYP21A2 (21-hydroxylase are among diseases associated with defects in genes encoding enzymes. More often mutations of genes encoding proteins belong to the class of G-protein coupled receptors. Most of the mutations associated with MEN-2A are concentrated in the rich cysteine region of the Ret receptor. More than 70 monogenic syndromes are known, in which there is a marked tolerance to glucose and some form of diabetes mellitus is diagnosed, diabetes mellitus caused by mutation of the mitochondrial gene (mutation tRNALeu, UUR is also detected. Of all the monogenic forms of

  12. Ab initio and density functional force field studies on the IR spectra and structure of diazonium dicyanomethylide (diazodicyanomethane)

    Science.gov (United States)

    Georgieva, Miglena K.

    2004-03-01

    The structure of diazonium dicyanomethylide (diazodicyanomethane) +N 2-C(CN) 2-↔N 2C(CN) 2 has been studied on the basis of ab initio HF, MP2 and DFT BLYP force field calculations, as well as of literature IR spectra and X-ray diffraction structural data. The results have been compared with those obtained for a series of chemical relatives of the title compound, i.e. molecules, push-pull molecules, anions and zwitterions, containing α-dicyano or diazo fragments, and especially substituted ammonium dicyanomethylides and diazomethane +N 2-CH 2-↔N 2CH 2. It has been found on the basis of spectral, bond length, bond order and electric charge analyses that the diazonium (or carbanionic, left) canonical form is much more important for the title zwitterion, than the corresponding one for diazomethane. So, the title compound can be named (and considered as) both diazonium dicyanomethylide and dicyanodiazomethane.

  13. The interaction of MnH(X 7Sigma+) with He: ab initio potential energy surface and bound states.

    Science.gov (United States)

    Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

    2010-06-07

    The potential energy surface of the ground state of the He-MnH(X (7)Sigma(+)) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the (3)He-MnH and (4)He-MnH complexes.

  14. The interaction of MnH(X 7Σ+) with He: Ab initio potential energy surface and bound states

    Science.gov (United States)

    Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

    2010-06-01

    The potential energy surface of the ground state of the He-MnH(X Σ7+) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the H3e-MnH and H4e-MnH complexes.

  15. Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code

    Science.gov (United States)

    Ugliengo, P.; Busco, C.; Civalleri, B.; Zicovich-Wilson, C. M.

    Ab initio periodic calculations based on local Gaussian basis sets as coded in the CRYSTAL program have been performed to investigate the structure, the binding energy and the vibrational features of carbon monoxide adsorbed on H+, Li+, Na+ and K+-exchanged chabazite (Si/Al = 11/1, i.e. one Al atom per unit cell). The hybrid B3LYP functional has been adopted for all calculations with a polarized double-zeta quality basis set. The B3LYP binding energies (BSSE corrected) are 16.0, 24.6, 20.4 and 5.1 kJ/mol for H+, Li+, Na+ and K+-exchanged chabazite, respectively. Corresponding CO hypsochromic stretching frequency shifts are 47, 68, 43 and 33 cm-1, respectively. Comparison with the case of CO interacting with bare alkali cations and the available experimental data on a variety of zeolites has also been addressed.

  16. Contribution of the Chromosomal ccdAB Operon to Bacterial Drug Tolerance.

    Science.gov (United States)

    Gupta, Kritika; Tripathi, Arti; Sahu, Alishan; Varadarajan, Raghavan

    2017-10-01

    One of the first identified and best-studied toxin-antitoxin (TA) systems in Escherichia coli is the F-plasmid-based CcdAB system. This system is involved in plasmid maintenance through postsegregational killing. More recently, ccdAB homologs have been found on the chromosome, including in pathogenic strains of E. coli and other bacteria. However, the functional role of chromosomal ccdAB genes, if any, has remained unclear. We show that both the native ccd operon of the E. coli O157 strain ( ccd O157 ) and the ccd operon from the F plasmid ( ccd F ), when inserted on the E. coli chromosome, lead to protection from cell death under multiple antibiotic stress conditions through formation of persisters, with the O157 operon showing higher protection. While the plasmid-encoded CcdB toxin is a potent gyrase inhibitor and leads to bacterial cell death even under fully repressed conditions, the chromosomally encoded toxin leads to growth inhibition, except at high expression levels, where some cell death is seen. This was further confirmed by transiently activating the chromosomal ccd operon through overexpression of an active-site inactive mutant of F-plasmid-encoded CcdB. Both the ccd F and ccd O157 operons may share common mechanisms for activation under stress conditions, eventually leading to multidrug-tolerant persister cells. This study clearly demonstrates an important role for chromosomal ccd systems in bacterial persistence. IMPORTANCE A large number of free-living and pathogenic bacteria are known to harbor multiple toxin-antitoxin systems, on plasmids as well as on chromosomes. The F-plasmid CcdAB system has been extensively studied and is known to be involved in plasmid maintenance. However, little is known about the function of its chromosomal counterpart, found in several pathogenic E. coli strains. We show that the native chromosomal ccd operon of the E. coli O157 strain is involved in drug tolerance and confers protection from cell death under multiple

  17. Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.

    Science.gov (United States)

    Varandas, A J C

    2011-05-28

    The minimum energy path for isomerization of HO(3) has been explored in detail using accurate high-level ab initio methods and techniques for extrapolation to the complete basis set limit. In agreement with other reports, the best estimates from both valence-only and all-electron single-reference methods here utilized predict the minimum of the cis-HO(3) isomer to be deeper than the trans-HO(3) one. They also show that the energy varies by less than 1 kcal mol(-1) or so over the full isomerization path. A similar result is found from valence-only multireference configuration interaction calculations with the size-extensive Davidson correction and a correlation consistent triple-zeta basis, which predict the energy difference between the two isomers to be of only Δ = -0.1 kcal mol(-1). However, single-point multireference calculations carried out at the optimum triple-zeta geometry with basis sets of the correlation consistent family but cardinal numbers up to X = 6 lead upon a dual-level extrapolation to the complete basis set limit of Δ = (0.12 ± 0.05) kcal mol(-1). In turn, extrapolations with the all-electron single-reference coupled-cluster method including the perturbative triples correction yield values of Δ = -0.19 and -0.03 kcal mol(-1) when done from triple-quadruple and quadruple-quintuple zeta pairs with two basis sets of increasing quality, namely cc-cpVXZ and aug-cc-pVXZ. Yet, if added a value of 0.25 kcal mol(-1) that accounts for the effect of triple and perturbative quadruple excitations with the VTZ basis set, one obtains a coupled cluster estimate of Δ = (0.14 ± 0.08) kcal mol(-1). It is then shown for the first time from systematic ab initio calculations that the trans-HO(3) isomer is more stable than the cis one, in agreement with the available experimental evidence. Inclusion of the best reported zero-point energy difference (0.382 kcal mol(-1)) from multireference configuration interaction calculations enhances further the relative

  18. Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface

    International Nuclear Information System (INIS)

    Nakayama, Akira; Taketsugu, Tetsuya; Shiga, Motoyuki

    2009-01-01

    Efficiency of the ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo methods is enhanced by employing an auxiliary potential energy surface that is used to update the system configuration via molecular dynamics scheme. As a simple illustration of this method, a dual-level approach is introduced where potential energy gradients are evaluated by computationally less expensive ab initio electronic structure methods. (author)

  19. Ab-Initio Description and Prediction of Properties of Carbon-Based and Other Non-Metallic Materials

    Science.gov (United States)

    Bagayoko, D.; Zhao, G. L.; Hasan, S.

    2001-01-01

    We have resolved the long-standing problem consisting of 30%-50% theoretical underestimates of the band gaps of non-metallic materials. We describe the Bagayoko, Zhao, and Williams (BZW) method that rigorously circumvents the basis-set and variational effect presumed to be a cause of these underestimates. We present ab-initio, computational results that are in agreement with experiment for diamond (C), silicon (Si), silicon carbides (3C-SiC and 4H-SiC), and other semiconductors (GaN, BaTiO3, AlN, ZnSe, ZnO). We illustrate the predictive capability of the BZW method in the case of the newly discovered cubic phase of silicon nitride (c-Si3N4) and of selected carbon nanotabes [(10,0), and (8,4)]. Our conclusion underscores the inescapable need for the BZW method in ab-initio calculations that employ a basis set in a variational approach. Current nanoscale trends amplify this need. We estimate that the potential impact of applications of the BZW method in advancing our understanding of nonmetallic materials, in informing experiment, and particularly in guiding device design and fabrication is simply priceless.

  20. Ab initio electronic structure of quasi-two-dimensional materials: A “native” Gaussian–plane wave approach

    Energy Technology Data Exchange (ETDEWEB)

    Trevisanutto, Paolo E. [Graphene Research Centre and CA2DM, National University of Singapore, Singapore 117542, Singapore and Singapore Synchrotron Light Source, National University of Singapore, Singapore 117603 (Singapore); Vignale, Giovanni, E-mail: vignaleg@missouri.edu [Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211 (United States)

    2016-05-28

    Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a periodicity in the third direction (perpendicular to the layer) is completely artificial and may lead in some cases to spurious results and to difficulties in treating the action of external fields. In this paper we develop a new approach, which is “native” to quasi-2D materials, making use of basis function that are periodic in the plane, but atomic-like in the perpendicular direction. We show how some of the basic tools of ab initio electronic structure theory — density functional theory, GW approximation and Bethe-Salpeter equation — are implemented in the new basis. We argue that the new approach will be preferable to the conventional one in treating the peculiarities of layered materials, including the long range of the unscreened Coulomb interaction in insulators, and the effects of strain, corrugations, and external fields.

  1. Refined candidate region specified by haplotype sharing for Escherichia coli F4ab/F4ac susceptibility alleles in pigs

    DEFF Research Database (Denmark)

    Jacobsen, Mette Juul; Kracht, Steffen Skaarup; Esteso, G.

    2009-01-01

    Infection of the small intestine by enterotoxigenic Escherichia coli F4ab/ac is a major welfare problem and financial burden for the pig industry. Natural resistance to this infection is inherited as a Mendelian recessive trait, and a polymorphism in the MUC4 gene segregating for susceptibility....../resistance is presently used in a selection programme by the Danish pig breeding industry. To elucidate the genetic background involved in E. coli F4ab/ac susceptibility in pigs, a detailed haplotype map of the porcine candidate region was established. This region covers approximately 3.7 Mb. The material used...... for the study is a three generation family, where the founders are two Wild boars and eight Large White sows. All pigs have been phenotyped for susceptibility to F4ab/ac using an adhesion assay. Their haplotypes are known from segregation analysis using flanking markes. By a targeted approach, the candidate...

  2. Cluster form factor calculation in the ab initio no-core shell model

    International Nuclear Information System (INIS)

    Navratil, Petr

    2004-01-01

    We derive expressions for cluster overlap integrals or channel cluster form factors for ab initio no-core shell model (NCSM) wave functions. These are used to obtain the spectroscopic factors and can serve as a starting point for the description of low-energy nuclear reactions. We consider the composite system and the target nucleus to be described in the Slater determinant (SD) harmonic oscillator (HO) basis while the projectile eigenstate to be expanded in the Jacobi coordinate HO basis. This is the most practical case. The spurious center of mass components present in the SD bases are removed exactly. The calculated cluster overlap integrals are translationally invariant. As an illustration, we present results of cluster form factor calculations for 5 He vertical bar 4 He+n>, 5 He vertical bar 3 H+d>, 6 Li vertical bar 4 He+d>, 6 Be vertical bar 3 He+ 3 He>, 7 Li vertical bar 4 He+ 3 H>, 7 Li vertical bar 6 Li+n>, 8 Be vertical bar 6 Li+d>, 8 Be vertical bar 7 Li+p>, 9 Li vertical bar 8 Li+n>, and 13 C vertical bar 12 C+n>, with all the nuclei described by multi-(ℎ/2π)Ω NCSM wave functions

  3. A program system for ab initio MO calculations on vector and parallel processing machines. Pt. 1

    International Nuclear Information System (INIS)

    Ernenwein, R.; Rohmer, M.M.; Benard, M.

    1990-01-01

    We present a program system for ab initio molecular orbital calculations on vector and parallel computers. The present article is devoted to the computation of one- and two-electron integrals over contracted Gaussian basis sets involving s-, p-, d- and f-type functions. The McMurchie and Davidson (MMD) algorithm has been implemented and parallelized by distributing over a limited number of logical tasks the calculation of the 55 relevant classes of integrals. All sections of the MMD algorithm have been efficiently vectorized, leading to a scalar/vector ratio of 5.8. Different algorithms are proposed and compared for an optimal vectorization of the contraction of the 'intermediate integrals' generated by the MMD formalism. Advantage is taken of the dynamic storage allocation for tuning the length of the vector loops (i.e. the size of the vectorization buffer) as a function of (i) the total memory available for the job, (ii) the number of logical tasks defined by the user (≤13), and (iii) the storage requested by each specific class of integrals. Test calculations carried out on a CRAY-2 computer show that the average number of finite integrals computed over a (s, p, d, f) CGTO basis set is about 1180000 per second and per processor. The combination of vectorization and parallelism on this 4-processor machine reduces the CPU time by a factor larger than 20 with respect to the scalar and sequential performance. (orig.)

  4. Light focusing through a multiple scattering medium: ab initio computer simulation

    Science.gov (United States)

    Danko, Oleksandr; Danko, Volodymyr; Kovalenko, Andrey

    2018-01-01

    The present study considers ab initio computer simulation of the light focusing through a complex scattering medium. The focusing is performed by shaping the incident light beam in order to obtain a small focused spot on the opposite side of the scattering layer. MSTM software (Auburn University) is used to simulate the propagation of an arbitrary monochromatic Gaussian beam and obtain 2D distribution of the optical field in the selected plane of the investigated volume. Based on the set of incident and scattered fields, the pair of right and left eigen bases and corresponding singular values were calculated. The pair of right and left eigen modes together with the corresponding singular value constitute the transmittance eigen channel of the disordered media. Thus, the scattering process is described in three steps: 1) initial field decomposition in the right eigen basis; 2) scaling of decomposition coefficients for the corresponding singular values; 3) assembling of the scattered field as the composition of the weighted left eigen modes. Basis fields are represented as a linear combination of the original Gaussian beams and scattered fields. It was demonstrated that 60 independent control channels provide focusing the light into a spot with the minimal radius of approximately 0.4 μm at half maximum. The intensity enhancement in the focal plane was equal to 68 that coincided with theoretical prediction.

  5. Cloning, purification and preliminary crystallographic studies of the 2AB protein from hepatitis A virus

    International Nuclear Information System (INIS)

    Garriga, Damià; Vives-Adrián, Laia; Buxaderas, Mònica; Ferreira-da-Silva, Frederico; Almeida, Bruno; Macedo-Ribeiro, Sandra; Pereira, Pedro José Barbosa; Verdaguer, Núria

    2011-01-01

    The 2AB protein derived from the nonstructural P2 region of hepatitis A virus has been cloned, purified and crystallized. The preliminary characterization of native and selenomethionine-derivative crystals is reported. The Picornaviridae family contains a large number of human pathogens such as rhinovirus, poliovirus and hepatitis A virus (HAV). Hepatitis A is an infectious disease that causes liver inflammation. It is highly endemic in developing countries with poor sanitation, where infections often occur in children. As in other picornaviruses, the genome of HAV contains one open reading frame encoding a single polyprotein that is subsequently processed by viral proteinases to originate mature viral proteins during and after the translation process. In the polyprotein, the N-terminal P1 region generates the four capsid proteins, while the C-terminal P2 and P3 regions contain the enzymes, precursors and accessory proteins essential for polyprotein processing and virus replication. Here, the first crystals of protein 2AB of HAV are reported. The crystals belonged to space group P4 1 or P4 3 , with unit-cell parameters a = b = 90.42, c = 73.43 Å, and contained two molecules in the asymmetric unit. Native and selenomethionine-derivative crystals diffracted to 2.7 and 3.2 Å resolution, respectively

  6. Ab initio molecular dynamics of the reaction of quercetin with superoxide radical

    International Nuclear Information System (INIS)

    Lespade, Laure

    2016-01-01

    Highlights: • Ab initio molecular dynamics is performed to describe the reaction of quercetin and superoxide. • The reaction occurs near the sites 4′ and 7 when the system contains sufficiently water molecules. • The difference of reactivity of superoxide compared to commonly used radicals as DPPH · or ABTS ·+ is explained. - Abstract: Superoxide plays an important role in biology but in unregulated concentrations it is implicated in a lot of diseases such as cancer or atherosclerosis. Antioxidants like flavonoids are abundant in plant and are good scavengers of superoxide radical. The modeling of superoxide scavenging by flavonoids from the diet still remains a challenge. In this study, ab initio molecular dynamics of the reaction of the flavonoid quercetin toward superoxide radical has been carried out using Car–Parrinello density functional theory. The study has proven different reactant solvation by modifying the number of water molecules surrounding superoxide. The reaction consists in the gift of a hydrogen atom of one of the hydroxyl groups of quercetin to the radical. When it occurs, it is relatively fast, lower than 100 fs. Calculations show that it depends largely on the environment of the hydroxyl group giving its hydrogen atom, the geometry of the first water layer and the presence of a certain number of water molecules in the second layer, indicating a great influence of the solvent on the reactivity.

  7. Ab initio investigation of superconductivity in orthorhombic MgPtSi

    Energy Technology Data Exchange (ETDEWEB)

    Tütüncü, H.M., E-mail: tutuncu@sakarya.edu.tr [Sakarya Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü, 54187, Adapazarı (Turkey); Sakarya Üniversitesi, BIMAYAM Biyomedikal, Manyetik ve Yarıiletken Malzemeler Araştırma Merkezi, 54187, Adapazarı (Turkey); Ertuǧrul Karaca [Sakarya Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü, 54187, Adapazarı (Turkey); Srivastava, G.P. [School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom)

    2016-07-15

    We have performed an ab initio study of electronic, vibrational and superconducting properties of the orthorhombic MgPtSi by employing the density functional theory, a linear-response formalism, and the plane-wave pseudopotential method. Our electronic results suggest that the density of states at the Fermi level is primarily contributed by Pt 5d and Si 3p states with much smaller contribution from Mg electronic states. Phonon anomalies have been found for all three acoustic branches. Due to these phonon anomalies, the acoustic branches make large contributions to the average electron-phonon coupling parameter. From the Eliashberg spectral function, the value of average electron-phonon coupling parameter is found to 0.707. Using this value, the superconducting critical temperature is obtained to be 2.4 K, in excellent accordance with its experimental value of 2.5 K. - Highlights: • The electronic structure of MgPtSi is studied using ab initio pseudopotential method. • Phonons and electron–phonon interaction in MgPtSi are studied using a linear response theory. • The acoustic phonon modes couple more strongly with electrons. • The value of λ is found to be 0.707 which shows that MgPtSi is a conventional honon-mediated superconductor. • The calculated T{sub c} of 2.4 K is in excellent accordance with its experimental value of 2.5 K.

  8. Ab initio results for intermediate-mass, open-shell nuclei

    Science.gov (United States)

    Baker, Robert B.; Dytrych, Tomas; Launey, Kristina D.; Draayer, Jerry P.

    2017-01-01

    A theoretical understanding of nuclei in the intermediate-mass region is vital to astrophysical models, especially for nucleosynthesis. Here, we employ the ab initio symmetry-adapted no-core shell model (SA-NCSM) in an effort to push first-principle calculations across the sd-shell region. The ab initio SA-NCSM's advantages come from its ability to control the growth of model spaces by including only physically relevant subspaces, which allows us to explore ultra-large model spaces beyond the reach of other methods. We report on calculations for 19Ne and 20Ne up through 13 harmonic oscillator shells using realistic interactions and discuss the underlying structure as well as implications for various astrophysical reactions. This work was supported by the U.S. NSF (OCI-0904874 and ACI -1516338) and the U.S. DOE (DE-SC0005248), and also benefitted from the Blue Waters sustained-petascale computing project and high performance computing resources provided by LSU.

  9. Ab initio quantum chemistry in parallel-portable tools and applications

    International Nuclear Information System (INIS)

    Harrison, R.J.; Shepard, R.; Kendall, R.A.

    1991-01-01

    In common with many of the computational sciences, ab initio chemistry faces computational constraints to which a partial solution is offered by the prospect of highly parallel computers. Ab initio codes are large and complex (O(10 5 ) lines of FORTRAN), representing a significant investment of communal effort. The often conflicting requirements of portability and efficiency have been successfully resolved on vector computers by reliance on matrix oriented kernels. This proves inadequate even upon closely-coupled shared-memory parallel machines. We examine the algorithms employed during a typical sequence of calculations. Then we investigate how efficient portable parallel implementations may be derived, including the complex multi-reference singles and doubles configuration interaction algorithm. A portable toolkit, modeled after the Intel iPSC and the ANL-ACRF PARMACS, is developed, using shared memory and TCP/IP sockets. The toolkit is used as an initial platform for programs portable between LANS, Crays and true distributed-memory MIMD machines. Timings are presented. 53 refs., 4 tabs

  10. Ab initio molecular dynamics of the reaction of quercetin with superoxide radical

    Energy Technology Data Exchange (ETDEWEB)

    Lespade, Laure, E-mail: l.lespade@ism.u-bordeaux1.fr

    2016-08-22

    Highlights: • Ab initio molecular dynamics is performed to describe the reaction of quercetin and superoxide. • The reaction occurs near the sites 4′ and 7 when the system contains sufficiently water molecules. • The difference of reactivity of superoxide compared to commonly used radicals as DPPH{sup ·} or ABTS{sup ·+} is explained. - Abstract: Superoxide plays an important role in biology but in unregulated concentrations it is implicated in a lot of diseases such as cancer or atherosclerosis. Antioxidants like flavonoids are abundant in plant and are good scavengers of superoxide radical. The modeling of superoxide scavenging by flavonoids from the diet still remains a challenge. In this study, ab initio molecular dynamics of the reaction of the flavonoid quercetin toward superoxide radical has been carried out using Car–Parrinello density functional theory. The study has proven different reactant solvation by modifying the number of water molecules surrounding superoxide. The reaction consists in the gift of a hydrogen atom of one of the hydroxyl groups of quercetin to the radical. When it occurs, it is relatively fast, lower than 100 fs. Calculations show that it depends largely on the environment of the hydroxyl group giving its hydrogen atom, the geometry of the first water layer and the presence of a certain number of water molecules in the second layer, indicating a great influence of the solvent on the reactivity.

  11. A novel Pseudomonas aeruginosa bacteriophage, Ab31, a chimera formed from temperate phage PAJU2 and P. putida lytic phage AF: characteristics and mechanism of bacterial resistance.

    Directory of Open Access Journals (Sweden)

    Libera Latino

    Full Text Available A novel temperate bacteriophage of Pseudomonas aeruginosa, phage vB_PaeP_Tr60_Ab31 (alias Ab31 is described. Its genome is composed of structural genes related to those of lytic P. putida phage AF, and regulatory genes similar to those of temperate phage PAJU2. The virion structure resembles that of phage AF and other lytic Podoviridae (S. enterica Epsilon 15 and E. coli phiv10 with similar tail spikes. Ab31 was able to infect P. aeruginosa strain PA14 and two genetically related strains called Tr60 and Tr162, out of 35 diverse strains from cystic fibrosis patients. Analysis of resistant host variants revealed different phenotypes, including induction of pigment and alginate overproduction. Whole genome sequencing of resistant variants highlighted the existence of a large deletion of 234 kbp in two strains, encompassing a cluster of genes required for the production of CupA fimbriae. Stable lysogens formed by Ab31 in strain Tr60, permitted the identification of the insertion site. During colonization of the lung in cystic fibrosis patients, P. aeruginosa adapts by modifying its genome. We suggest that bacteriophages such as Ab31 may play an important role in this adaptation by selecting for bacterial characteristics that favor persistence of bacteria in the lung.

  12. Structural Basis for the Specific Neutralization of Stx2a with a Camelid Single Domain Antibody Fragment

    Directory of Open Access Journals (Sweden)

    Robert Alvin Bernedo-Navarro

    2018-03-01

    Full Text Available Background: Shiga toxin-producing Escherichia coli (STEC are a subset of pathogens leading to illnesses such as diarrhea, hemolytic uremic syndrome and even death. The Shiga toxins are the main virulence factors and divided in two groups: Stx1 and Stx2, of which the latter is more frequently associated with severe pathologies in humans. Results: An immune library of nanobodies (Nbs was constructed after immunizing an alpaca with recombinant Shiga toxin-2a B subunit (rStx2aB, to retrieve multiple rStx2aB-specific Nbs. The specificity of five Nbs towards rStx2aB was confirmed in ELISA and Western blot. Nb113 had the highest affinity (9.6 nM and its bivalent construct exhibited a 100-fold higher functional affinity. The structure of the Nb113 in complex with rStx2aB was determined via X-ray crystallography. The crystal structure of the Nb113–rStx2aB complex revealed that five copies of Nb113 bind to the rStx2aB pentamer and that the Nb113 epitope overlaps with the Gb3 binding site, thereby providing a structural basis for the neutralization of Stx2a by Nb113 that was observed on Vero cells. Finally, the tandem-repeated, bivalent Nb1132 exhibits a higher toxin neutralization capacity compared to monovalent Nb113. Conclusions: The Nb of highest affinity for rStx2aB is also the best Stx2a and Stx2c toxin neutralizing Nb, especially in a bivalent format. This lead Nb neutralizes Stx2a by competing for the Gb3 receptor. The fusion of the bivalent Nb1132 with a serum albumin specific Nb is expected to combine high toxin neutralization potential with prolonged blood circulation.

  13. Standardiserat arbete i produktionssystemet hos Inission Munkfors AB

    OpenAIRE

    Jonas, Arnesson

    2014-01-01

    Sammanfattning Denna rapport behandlar införandet av standardiserat arbete i produktionssystemet hos företaget Inission Munkfors AB. Arbetet har utförts i kursen Examensarbete för högskoleingenjörsexamen i maskinteknik (MSGC17), som ges vid Fakulteten för hälsa, natur & teknikvetenskap på Karlstads universitet.Företaget Inission Munkfors AB har som mål att från år 2012 till år 2017 kunna fördubbla omsättningen och halvera ledtiden, med samma personalstyrka som år 2012 (75st anställda). De...

  14. Computational methods for ab initio detection of microRNAs

    Directory of Open Access Journals (Sweden)

    Malik eYousef

    2012-10-01

    Full Text Available MicroRNAs are small RNA sequences of 18-24 nucleotides in length, which serve as templates to drive post transcriptional gene silencing. The canonical microRNA pathway starts with transcription from DNA and is followed by processing via the Microprocessor complex, yielding a hairpin structure. Which is then exported into the cytosol where it is processed by Dicer and then incorporated into the RNA induced silencing complex. All of these biogenesis steps add to the overall specificity of miRNA production and effect. Unfortunately, their modes of action are just beginning to be elucidated and therefore computational prediction algorithms cannot model the process but are usually forced to employ machine learning approaches. This work focuses on ab initio prediction methods throughout; and therefore homology-based miRNA detection methods are not discussed. Current ab initio prediction algorithms, their ties to data mining, and their prediction accuracy are detailed.

  15. Augmented wave ab initio EFG calculations: some methodological warnings

    International Nuclear Information System (INIS)

    Errico, Leonardo A.; Renteria, Mario; Petrilli, Helena M.

    2007-01-01

    We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the projector augmented wave method to study the electric-field gradient (EFG) at both Sn and O sites in the prototype cases SnO and SnO 2 . The term ab initio is used in the standard context of the also called first principles methods in the framework of the Density Functional Theory. As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale, we discuss the 'state of the art' on theoretical EFG calculations and make a brief critical review on the subject, calling attention to some fundamental theoretical aspects

  16. Augmented wave ab initio EFG calculations: some methodological warnings

    Energy Technology Data Exchange (ETDEWEB)

    Errico, Leonardo A. [Departamento de Fisica-IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC67 (1900) La Plata (Argentina); Renteria, Mario [Departamento de Fisica-IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC67 (1900) La Plata (Argentina); Petrilli, Helena M. [Instituto de Fisica-DFMT, Universidade de Sao Paulo, C.P. 66318, 05315-970 Sao Paulo, SP (Brazil)]. E-mail: hmpetril@macbeth.if.usp.br

    2007-02-01

    We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the projector augmented wave method to study the electric-field gradient (EFG) at both Sn and O sites in the prototype cases SnO and SnO{sub 2}. The term ab initio is used in the standard context of the also called first principles methods in the framework of the Density Functional Theory. As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale, we discuss the 'state of the art' on theoretical EFG calculations and make a brief critical review on the subject, calling attention to some fundamental theoretical aspects.

  17. Preparation and characterization of ABS/anhydrous cobalt chloride composites

    Science.gov (United States)

    Shao, Chengli; Shang, Peng; Mao, Yapeng; Li, Qiuying; Wu, Chifei

    2018-01-01

    Anhydrous cobalt chloride (CoCl2) particles filled acrylonitrile-butadiene-styrene (ABS) composites were successfully prepared and investigated. A strong interfacial interaction between CoCl2 particles and ABS matrix was generated by heat pressing at 190 °C for 15 min. SEM results demonstrated that the particles were dispersed uniformly in the matrix. Fourier transform infrared, x-ray photoelectron spectroscopy and electron spin resonance were used for the investigation of the coordination reaction. The interfacial interaction resulted from a solid-state coordination reaction between nitrile groups (-CN) and cobalt ions (Co2+), leading to an increase in mechanical properties and glass transition temperature. Moreover, heat deflection temperatures were measured and proved to achieve an improvement of 30.6 °C when the CoCl2 content was 7 wt%.

  18. Soliton solutions for ABS lattice equations: I. Cauchy matrix approach

    Science.gov (United States)

    Nijhoff, Frank; Atkinson, James; Hietarinta, Jarmo

    2009-10-01

    In recent years there have been new insights into the integrability of quadrilateral lattice equations, i.e. partial difference equations which are the natural discrete analogues of integrable partial differential equations in 1+1 dimensions. In the scalar (i.e. single-field) case, there now exist classification results by Adler, Bobenko and Suris (ABS) leading to some new examples in addition to the lattice equations 'of KdV type' that were known since the late 1970s and early 1980s. In this paper, we review the construction of soliton solutions for the KdV-type lattice equations and use those results to construct N-soliton solutions for all lattice equations in the ABS list except for the elliptic case of Q4, which is left to a separate treatment.

  19. Ab Initio Calculations Of Light-Ion Reactions

    International Nuclear Information System (INIS)

    Navratil, P.; Quaglioni, S.; Roth, R.; Horiuchi, W.

    2012-01-01

    The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics. In addition to the complex nature of nuclear forces, one faces the quantum-mechanical many-nucleon problem governed by an interplay between bound and continuum states. In recent years, significant progress has been made in ab initio nuclear structure and reaction calculations based on input from QCD employing Hamiltonians constructed within chiral effective field theory. In this contribution, we present one of such promising techniques capable of describing simultaneously both bound and scattering states in light nuclei. By combining the resonating-group method (RGM) with the ab initio no-core shell model (NCSM), we complement a microscopic cluster approach with the use of realistic interactions and a microscopic and consistent description of the clusters. We discuss applications to light nuclei scattering, radiative capture and fusion reactions.

  20. Social Media Marketing : CASE: OY SUOMEN LYYRA AB

    OpenAIRE

    Eriksson, Irene

    2012-01-01

    This bachelor thesis was commissioned by Oy Suomen Lyyra Ab, the largest student online media and student card producer for higher education students in Finland. The the-sis objective was to understanding the current social media situation and activity among the students of higher education in Finland, the social media networks that the case company currently uses as well as understanding how to use these networks for successful marketing activities. The quantitative research was conducted in...

  1. Report on the Personnel Dosimetry at AB Atomenergi during 1969

    Energy Technology Data Exchange (ETDEWEB)

    Carlsson, J; Wahlberg, T

    1971-05-15

    This report presents the results of personnel dosimetry at AB Atomenergi during 1969. 24,200 gamma films and 3,300 neutron films were evaluated. 770 urine analyses and 1,150 measurements of body activity were made. The external total body gamma dose for all employees (quarterly doses < 100 mrem are not reported) corresponds to 136 manrem. The highest external total body gamma dose during 1969 to one person was 4,800 mrem

  2. Report on the Personnel Dosimetry at AB Atomenergi during 1968

    Energy Technology Data Exchange (ETDEWEB)

    Carlsson, J; Wahlberg, T

    1969-08-15

    This report presents the results of personnel dosimetry at AB Atomenergi during 1968. 25600 gamma films and 3900 neutron films were evaluated. 1737 urine analyses and 1066 measurements of body activity were made. The external total body gamma dose for all employees (quarterly doses {<=} 100 mrem are not reported) corresponds to 136 manrem. The highest external total body gamma dose during 1968 to one person was 4,500 mrem.

  3. Report on the Personnel Dosimetry at AB Atomenergi during 1967

    International Nuclear Information System (INIS)

    Carlsson, J.; Wahlberg, T.

    1968-12-01

    This report presents the results of personnel dosimetry at AB Atomenergi during 1967. The external total body gamma dose for all employees (quarterly doses ≤ 100 mrem are not reported) corresponds to 140 manrem. The highest external total body gamma dose during 1967 to one person was 5700 mrem. 24700 gamma films and 3900 neutron films were evaluated. 1988 urine analyses and 989 measurements of body activity were made

  4. Report on the Personnel Dosimetry at AB Atomenergi during 1967

    Energy Technology Data Exchange (ETDEWEB)

    Carlsson, J; Wahlberg, T

    1968-12-15

    This report presents the results of personnel dosimetry at AB Atomenergi during 1967. The external total body gamma dose for all employees (quarterly doses {<=} 100 mrem are not reported) corresponds to 140 manrem. The highest external total body gamma dose during 1967 to one person was 5700 mrem. 24700 gamma films and 3900 neutron films were evaluated. 1988 urine analyses and 989 measurements of body activity were made.

  5. Personality at Work: A Study of Type A-B

    Directory of Open Access Journals (Sweden)

    Amber Raza

    2007-10-01

    Full Text Available The objective of this study was to measure the impact of stressors on personality types in Call Centers. Based on literature survey five potential workplace stressors were identified, namely (1 Task Demands, (2 Role Demands, (3 Interpersonal Demands, (4 Organizational Structure and (5 Organizational Leadership. Based on the literature survey, a relationship model was developed that was inclusive of the above stressors, and three personality types, which were Type A, Type AB and Type B.The sample size for the study was 100. The subjects were supervisors and agents drawn non-randomly from various Call Centers of Karachi. All the subjects completed a questionnaire comprised of 27 questions based on occupational stress index (Srivasta and Singh 1981 and AB Personality Continuum (National Institute of Safety and Health 1975. The three personality types A, B & AB all go through stress, however it is the Type A, which thrives on stress. The sources of stress measured in the study were Task Demand, Role Demand, Interpersonal Demands, Organizational Structure and Organizational Leadership.The stressor that most contributed to the Personality type A’s stress in the study was Interpersonal Demand (0.38, which is justified by the literature review as Personality type A are not team players and prefer to work alone.Whereas Personality type B was stressed because of Role Demand (0.38 which is also proved by the literature review as personality type B are laid back and do not take there roles seriously. Hence it can be concluded that it type A tends to cope well with stress as compared to type AB and type B. The performance of the respondents can be made better if the supervisors are aware of the personality types and thereby motivate them according.

  6. Ab initio study of hot electrons in GaAs

    OpenAIRE

    Bernardi, Marco; Vigil-Fowler, Derek; Ong, Chin Shen; Neaton, Jeffrey B.; Louie, Steven G.

    2015-01-01

    Hot carrier dynamics critically impacts the performance of electronic, optoelectronic, photovoltaic, and plasmonic devices. Hot carriers lose energy over nanometer lengths and picosecond timescales and thus are challenging to study experimentally, whereas calculations of hot carrier dynamics are cumbersome and dominated by empirical approaches. In this work, we present ab initio calculations of hot electrons in gallium arsenide (GaAs) using density functional theory and many-body perturbation...

  7. Genetic basis of arrhythmogenic cardiomyopathy.

    Science.gov (United States)

    Karmouch, Jennifer; Protonotarios, Alexandros; Syrris, Petros

    2018-05-01

    To date 16 genes have been associated with arrhythmogenic cardiomyopathy (ACM). Mutations in these genes can lead to a broad spectrum of phenotypic expression ranging from disease affecting predominantly the right or left ventricle, to biventricular subtypes. Understanding the genetic causes of ACM is important in diagnosis and management of the disorder. This review summarizes recent advances in molecular genetics and discusses the application of next-generation sequencing technology in genetic testing in ACM. Use of next-generation sequencing methods has resulted in the identification of novel causative variants and genes for ACM. The involvement of filamin C in ACM demonstrates the genetic overlap between ACM and other types of cardiomyopathy. Putative pathogenic variants have been detected in cadherin 2 gene, a protein involved in cell adhesion. Large genomic rearrangements in desmosome genes have been systematically investigated in a cohort of ACM patients. Recent studies have identified novel causes of ACM providing new insights into the genetic spectrum of the disease and highlighting an overlapping phenotype between ACM and dilated cardiomyopathy. Next-generation sequencing is a useful tool for research and genetic diagnostic screening but interpretation of identified sequence variants requires caution and should be performed in specialized centres.

  8. The Immunological Basis of Hypertension

    Science.gov (United States)

    Pons, Héctor; Quiroz, Yasmir; Johnson, Richard J.

    2014-01-01

    A large number of investigations have demonstrated the participation of the immune system in the pathogenesis of hypertension. Studies focusing on macrophages and Toll-like receptors have documented involvement of the innate immunity. The requirements of antigen presentation and co-stimulation, the critical importance of T cell–driven inflammation, and the demonstration, in specific conditions, of agonistic antibodies directed to angiotensin II type 1 receptors and adrenergic receptors support the role of acquired immunity. Experimental findings support the concept that the balance between T cell–induced inflammation and T cell suppressor responses is critical for the regulation of blood pressure levels. Expression of neoantigens in response to inflammation, as well as surfacing of intracellular immunogenic proteins, such as heat shock proteins, could be responsible for autoimmune reactivity in the kidney, arteries, and central nervous system. Persisting, low-grade inflammation in these target organs may lead to impaired pressure natriuresis, an increase in sympathetic activity, and vascular endothelial dysfunction that may be the cause of chronic elevation of blood pressure in essential hypertension. PMID:25150828

  9. Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Draayer, Jerry P. [Louisiana State Univ., Baton Rouge, LA (United States)

    2014-09-28

    We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

  10. Monte Carlo simulation of AB-copolymers with saturating bonds

    CERN Document Server

    Chertovich, A V; Khokhlov, A R; Bohr, J

    2003-01-01

    Structural transitions in a single AB-copolymer chain where saturating bonds can be formed between A-and B-units are studied by means of Monte Carlo computer simulations using the bond fluctuation model. Three transitions are found, coil-globule, coil-hairpin and globule-hairpin, depending on the nature of a particular AB-sequence: statistical random sequence, diblock sequence and 'random-complementary' sequence (one-half of such an AB-sequence is random with Bernoulli statistics while the other half is complementary to the first one). The properties of random-complementary sequences are closer to those of diblock sequences than to the properties of random sequences. The model (although quite rough) is expected to represent some basic features of real RNA molecules, i.e. the formation of secondary structure of RNA due to hydrogen bonding of corresponding bases and stacking interactions of the base pairs in helixes. We introduce the notation of RNA-like copolymers and discuss in what sense the sequences studie...

  11. Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

    International Nuclear Information System (INIS)

    Draayer, Jerry P.

    2014-01-01

    We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

  12. Ab Initio Calculations of Transport in Titanium and Aluminum Mixtures

    Science.gov (United States)

    Walker, Nicholas; Novak, Brian; Tam, Ka Ming; Moldovan, Dorel; Jarrell, Mark

    In classical molecular dynamics simulations, the self-diffusion and shear viscosity of titanium about the melting point have fallen within the ranges provided by experimental data. However, the experimental data is difficult to collect and has been rather scattered, making it of limited value for the validation of these calculations. By using ab initio molecular dynamics simulations within the density functional theory framework, the classical molecular dynamics data can be validated. The dynamical data from the ab initio molecular dynamics can also be used to calculate new potentials for use in classical molecular dynamics, allowing for more accurate classical dynamics simulations for the liquid phase. For metallic materials such as titanium and aluminum alloys, these calculations are very valuable due to an increasing demand for the knowledge of their thermophysical properties that drive the development of new materials. For example, alongside knowledge of the surface tension, viscosity is an important input for modeling the additive manufacturing process at the continuum level. We are developing calculations of the viscosity along with the self-diffusion for aluminum, titanium, and titanium-aluminum alloys with ab initio molecular dynamics. Supported by the National Science Foundation through cooperative agreement OIA-1541079 and the Louisiana Board of Regents.

  13. Pressure tracking control of vehicle ABS using piezo valve modulator

    Science.gov (United States)

    Jeon, Juncheol; Choi, Seung-Bok

    2011-03-01

    This paper presents a wheel slip control for the ABS(anti-lock brake system) of a passenger vehicle using a controllable piezo valve modulator. The ABS is designed to optimize for braking effectiveness and good steerability. As a first step, the principal design parameters of the piezo valve and pressure modulator are appropriately determined by considering the braking pressure variation during the ABS operation. The proposed piezo valve consists of a flapper, pneumatic circuit and a piezostack actuator. In order to get wide control range of the pressure, the pressure modulator is desired. The modulator consists of a dual-type cylinder filled with different substances (fluid and gas) and a piston rod moving vertical axis to transmit the force. Subsequently, a quarter car wheel slip model is formulated and integrated with the governing equation of the piezo valve modulator. A sliding mode controller to achieve the desired slip rate is then designed and implemented. Braking control performances such as brake pressure and slip rate are evaluated via computer simulations.

  14. Studies on the runaway reaction of ABS polymerization process

    International Nuclear Information System (INIS)

    Hu, K.-H.; Kao, C.-S.; Duh, Y.-S.

    2008-01-01

    Taiwan has the largest acrylonitrile-butadiene-styrene (ABS) copolymer production in the world. Preventing on unexpected exothermic reactions and related emergency relief hazard is essential in the safety control of ABS emulsion polymerization. A VSP2 (Vent Sizing Package 2) apparatus is capable of studying both normal and abnormal conditions (e.g., cooling failure, mischarge, etc.) of industrial process. In this study, the scenarios were verified from the following abnormal conditions: loss of cooling, double charge of initiator, overcharge of monomer, without charge of solvent, and external fire. An external fire with constant heating will promote higher self-heat rate and this is recommended as the worst case scenario of emulsion polymerization on butadiene. Cooling failure coupled with bulk system of reactant was determined to be the credible worst case in ABS emulsion polymerization. Finally, the emergency vent sizing based on thermokinetics from VSP associated with DIERS methodology were used for evaluating the vent sizing and compared to that of the industrial plants

  15. Magnetization, resistivity, specific heat and ab initio calculations of Gd5Sb3.

    Science.gov (United States)

    Samatham, S Shanmukharao; Patel, Akhilesh Kumar; Lukoyanov, Alexey V; Suresh, K G

    2018-06-07

    We report on the combined results of structural, magnetic, transport and calorimetric properties of Mn5Si3-type hexagonal Gd5Sb3, together with ab-initio calculations. It exhibits a ferromagnetic (FM)-like transition at 265 K, antiferromagnetic (AFM) Néel transition at 95.5 K followed by a spin-orientation transition at 62 K. The system is found to be in AFM state down to 2 K in a field of 70 kOe. The FM-AFM phase coexistence is not noticeable despite large positive Curie-Weiss temperature (θCW = 223.5 ± 0.2 K). Instead, low-temperature AFM and high-temperature FM-like phases are separated in large temperatures. Temperature-magnetic field (H-T) phase diagram reveals field-driven complex magnetic phases. Within the AFM phase, the system is observed to undergo field-driven spin-orientation transitions. Field-induced tricritical and quantum critical points appear to be absent due to strong AFM nature and by the intervention of FM-like state between paramagnetic and AFM states, respectively. The metallic behavior of the compound is inferred from resistivity along with large Sommerfeld parameter. However, no sign of strong electron-correlations is reasoned from the Kadowaki-Wood's ratio A2 ∼ 1.9×10-6 μΩ.cm.(mol.K)2(mJ)-2, despite heavy γ. Essentially, ab initio calculations accounting for electronic correlations confirm AFM nature of low-temperature magnetic state in Gd5Sb3 and attainable FM ordering in agreement with experimental data. © 2018 IOP Publishing Ltd.

  16. Application of electrostatic separation to the recycling of plastic wastes: separation of PVC, PET, and ABS.

    Science.gov (United States)

    Park, Chul-Hyun; Jeon, Ho-Seok; Yu, Hyo-Shin; Han, Oh-Hyung; Park, Jai-Koo

    2008-01-01

    Plastics are widely used in everyday life as a useful material, and thus their consumption is growing at a rate of about 5% per year in Korea. However, the constant generation of plastic wastes and their disposal generates environmental problems along with economic loss. In particular, mixed waste plastics are difficult to recycle because of their inferior characteristics. A laboratory-scale triboelectrostatic separator unit has been designed and assembled for this study. On the basis of the control of electrostatic charge, the separation of three kinds of mixed plastics, polyvinyl chloride (PVC), poly(ethylene terephthalate) (PET), and acrylonitrile-butadiene-styrene (ABS), in a range of similar gravities has been performed through a two-stage separation process. Polypropylene (PP) and high-impact polystyrene (HIPS) were found to be the most effective materials for a tribo-charger in the separation of PVC, PET, and ABS. The charge-to-mass ratio (nC/g) of plastics increased with increasing air velocity in the tribo charger. In the first stage, using the PP cyclone charger, the separation efficiency of particles considerably depended on the air velocity (10 m/s), the relative humidity ( 20 kV), and the splitter position (+2 cm from the center) in the triboelelctrostatic separator unit. At this time, a PVC grade of 99.40% and a recovery of 98.10% have successfully been achieved. In the second stage, using the HIPS cyclone charger, a PET grade of 97.80% and a recovery of 95.12% could be obtained under conditions of 10 m/s, over 25 kV, a central splitter position, and less than 40% relative humidity. In order to obtain 99.9% PVC grade and 99.3% PET grade, their recoveries should be sacrificed by 20.9% and 27%, respectively, with moving the splitter from the center to a (+)6 cm position.

  17. Large deviations

    CERN Document Server

    Deuschel, Jean-Dominique; Deuschel, Jean-Dominique

    2001-01-01

    This is the second printing of the book first published in 1988. The first four chapters of the volume are based on lectures given by Stroock at MIT in 1987. They form an introduction to the basic ideas of the theory of large deviations and make a suitable package on which to base a semester-length course for advanced graduate students with a strong background in analysis and some probability theory. A large selection of exercises presents important material and many applications. The last two chapters present various non-uniform results (Chapter 5) and outline the analytic approach that allow

  18. Towards hydrogen metallization: an Ab initio approach; Vers la metallisation de l`hydrogene: approche AB initio

    Energy Technology Data Exchange (ETDEWEB)

    Bernard, St

    1999-12-31

    The quest for metallic hydrogen is a major goal for both theoretical and experimental condensed matter physics. Hydrogen and deuterium have been compressed up to 200 GPa in diamond anvil cells, without any clear evidence for a metallic behaviour. Loubeyere has recently suggested that hydrogen could metallize, at pressures within experimental range, in a new Van der Waals compound: Ar(H{sub 2}){sub 2} which is characterized at ambient pressure by an open and anisotropic sublattice of hydrogen molecules, stabilized by an argon skeleton. This thesis deals with a detailed ab initio investigation, by Car-Parrinello molecular dynamics methods, of the evolution under pressure of this compound. In a last chapter, we go to much higher pressures and temperatures, in order to compare orbital and orbital free ab initio methods for the dense hydrogen plasma. (author) 109 refs.

  19. Towards hydrogen metallization: an Ab initio approach; Vers la metallisation de l`hydrogene: approche AB initio

    Energy Technology Data Exchange (ETDEWEB)

    Bernard, St

    1998-12-31

    The quest for metallic hydrogen is a major goal for both theoretical and experimental condensed matter physics. Hydrogen and deuterium have been compressed up to 200 GPa in diamond anvil cells, without any clear evidence for a metallic behaviour. Loubeyere has recently suggested that hydrogen could metallize, at pressures within experimental range, in a new Van der Waals compound: Ar(H{sub 2}){sub 2} which is characterized at ambient pressure by an open and anisotropic sublattice of hydrogen molecules, stabilized by an argon skeleton. This thesis deals with a detailed ab initio investigation, by Car-Parrinello molecular dynamics methods, of the evolution under pressure of this compound. In a last chapter, we go to much higher pressures and temperatures, in order to compare orbital and orbital free ab initio methods for the dense hydrogen plasma. (author) 109 refs.

  20. DARHT: INTEGRATION OF AUTHORIZATION BASIS REQUIREMENTS AND WORKER SAFETY

    International Nuclear Information System (INIS)

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

    2001-01-01

    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 Alamos 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

  1. COXIELLA BURNETII PATHOGENICITY MOLECULAR BASIS

    Directory of Open Access Journals (Sweden)

    Yu. A. Panferova

    2016-01-01

    Full Text Available Coxiella burnetii is an obligate intracellular gram-negative bacterial pathogen, an ethiological agent of Q-fever, a zoonotic disease, elapsing as an acute (mostly atypical pneumonia or a chronic (mostly endocarditis form. The host range is represented by wide range of mammal, avian and arthropod species, but the main source of human infection are farm animals. The main route of infection is aerosolic. In case of contact with organism pathogen binds with phagocytal monocytic-macrophagal cell line. C. burnetii promotes maturation of specific phagolysosome-like compartment in host cell, called coxiella-containing vacuole, within this vacuole pathogen becames metabolically activated and actively replicates. Coxiella persists as metabolically inactive spore-like form in environment. Internalisation of C. burnetii occurs using actin-mediated phagocytosis and zipper mechanism. After internalization of bacteria maturation of phagolysosome-like compartment and large coxiella-containing vacuole formation occure, and vacuole can occupy nearly the whole cytoplasm of the host cell. Survivance of infected cells is important for chronic infection with C. burnetii. C. burnetii elongate the viability of host cell by two ways: it actively inhibits apoptotic signal cascades and induce pro-survival factors. Exceptthat C. burnetii involves autophagic pathway during coxiella-containing vacuole formation, and induction of autophagy promotes pathogen replication. During infection C. burnetii translocates effector substrates from bacterial cytosole to euca ryotic host cell cytosole using type IV secretion system, where effectors modulate host cell proteins. Overall approximately 130 secreted effectors of type IV transport system, but function of most of them remains unknown to date. Specific sec reted proteins for variety of strains and isolates were identified, confirmed that certain pathotypes of C. burnetii can exist. Identification and

  2. Scientific basis for nuclear waste management

    International Nuclear Information System (INIS)

    Topp, S.V.

    1982-01-01

    This volume contains the proceedings of the fourth International Symposium on the Scientific Basis for Nuclear Waste Management, held in Boston, Massachusetts, on November 16-19, 1981, as part of the Annual Meeting of the Materials Research Society. The purpose of this Symposium was to provide an interdisciplinary forum for the discussion of scientific research dealing with all levels and types of radioactive wastes and their management. These symposia have been held annually since 1978. The proceedings of the first three meetings were published as Volumes 1, 2, and 3 in a series. With this, the fourth meeting, the volume numbering system is changed to coincide with the system used to number Materials Research Society Annual Meeting Proceedings. The reports presented here give the results of research and development activities from a large number of universities, government laboratories and private industry in nine countries. The 92 papers published in these proceedings have been divided into 92 chapters. These encompass various aspects of high-level and non-high-level radioactive waste management ranging from repository characterization and waste form production to product and performance assessment. All of the papers have been abstracted and indexed for the data base

  3. The molecular basis of lactose intolerance.

    Science.gov (United States)

    Campbell, Anthony K; Waud, Jonathan P; Matthews, Stephanie B

    2009-01-01

    A staggering 4000 million people cannot digest lactose, the sugar in milk, properly. All mammals, apart from white Northern Europeans and few tribes in Africa and Asia, lose most of their lactase, the enzyme that cleaves lactose into galactose and glucose, after weaning. Lactose intolerance causes gut and a range of systemic symptoms, though the threshold to lactose varies considerably between ethnic groups and individuals within a group. The molecular basis of inherited hypolactasia has yet to be identified, though two polymorphisms in the introns of a helicase upstream from the lactase gene correlate closely with hypolactasia, and thus lactose intolerance. The symptoms of lactose intolerance are caused by gases and toxins produced by anaerobic bacteria in the large intestine. Bacterial toxins may play a key role in several other diseases, such as diabetes, rheumatoid arthritis, multiple sclerosis and some cancers. The problem of lactose intolerance has been exacerbated because of the addition of products containing lactose to various foods and drinks without being on the label. Lactose intolerance fits exactly the illness that Charles Darwin suffered from for over 40 years, and yet was never diagnosed. Darwin missed something else--the key to our own evolution--the Rubicon some 300 million years ago that produced lactose and lactase in sufficient amounts to be susceptible to natural selection.

  4. Design basis II: Design for events

    International Nuclear Information System (INIS)

    Frisch, W.

    1982-01-01

    In a lecture of this title, it could be expected that all events which are a basis for system and component design are described. According to the title of the Course 'Instrumentation and Control of Nuclear Power Plants' emphasis is put on events originating within the plant (no consideration of external events such as air plane crash or earth-quake). The lecture is divided into the two parts 'Transients' and 'Loss of coolant accidents (LOCAs)'. Due to the complex interaction between systems and components during transients, the first part is the main part of the lecture, while the second part (LOCAs) is only a very brief description of emergency core cooling system functions and the typical course of a large and small LOCA event. The first part on anticipated transients with intact primary coolant system boundary (non-LOCA-transients) covers several aspects of the analysis, such as classification, brief system description, transient description, analysis of anticipated transients without scram (ATWS) and analytical methods. Due to the time restriction necessary within the course, only a small section of the entire area can be presented in this paper. (orig.)

  5. Ab initio study of isomerism in molecular Li2AB+ ions with 12 and 14 valence electrons

    International Nuclear Information System (INIS)

    Charkin, O.P.; Klimenko, N.M.; Mak-Ki, M.L.; Shlojer, P.R.

    1997-01-01

    Ab initio calculations of potential energy surfaces (PES) of molecular ions Li 2 AB + with 12 and 14 valence electrons have been made in the framework of approximations MP2/6-31G*//HF/6-31G*+ZPE(HF/6-31G*) and MP4SDTQ/6-31*//MP2/6-31G*+ZPE(MP2/6-31G*). The following most favourable structures have been found: a double-terminal linear for LiNO + (a triplet); a plane bicyclic one for Li 2 OF + , Li 2 SCl + , Li 2 NO + (a singlet) and Li 2 PS + (a singlet), where both cations are coordinated to A-B bond; rectangular (T-shaped) for Li 2 OCl + and SFLi + , as well as for LiNS + and POLi 2 + ions in singlet and triplet states; in the form of a half-opened butterfly for Li 2 PS + (a triplet) and Li 2 SCl +

  6. Ab initio calculation of hyperfine splitting constants of molecules

    Science.gov (United States)

    Ohta, K.; Nakatsuji, H.; Hirao, K.; Yonezawa, T.

    1980-08-01

    Hyperfine splitting (hfs) constants of molecules, methyl, ethyl, vinyl, allyl, cyclopropyl, formyl, O3-, NH2, NO2, and NF2 radicals have been calculated by the pseudo-orbital (PO) theory, the unrestricted HF (UHF), projected UHF (PUHF) and single excitation (SE) CI theories. The pseudo-orbital (PO) theory is based on the symmetry-adapted-cluster (SAC) expansion proposed previously. Several contractions of the Gaussian basis sets of double-zeta accuracy have been examined. The UHF results were consistently too large to compare with experiments and the PUHF results were too small. For molecules studied here, the PO theory and SECI theory gave relatively close results. They were in fair agreement with experiments. The first-order spin-polarization self-consistency effect, which was shown to be important for atoms, is relatively small for the molecules. The present result also shows an importance of eliminating orbital-transformation dependence from conventional first-order perturbation calculations. The present calculations have explained well several important variations in the experimental hfs constants.

  7. Directivity of the radio emission from the K1 dwarf star AB Doradus

    Science.gov (United States)

    Lim, Jeremy; White, Stephen M.; Nelson, Graam J.; Benz, Arnold O.

    1994-01-01

    We present measurements of the spectrum and polarization of the flaring radio emission from the K1 dwarf star AB Doradus, together with previously reported single frequency measurements (with no polarization information) on 3 other days. On all 4 days spanning a 6 month period, the emission was strong and, when folded with the stellar rotation period, showed similar time variations with two prominant peaks at phase 0.35 and 0.75. These peaks coincide in longitude with two large starspots identified from the stellar optical light curve and have half-powe widths as small as 0.1 rotations and no larger than 0.2 rotations. The modulated emission shows no measurable circular polarization, and its two peaks have different turnover frequencies.

  8. Ab initio study of Ni2MnGa under shear deformation

    Directory of Open Access Journals (Sweden)

    Zelený Martin

    2015-01-01

    Full Text Available The effect of shear deformation on Ni2MnGa magnetic shape memory alloy has been investigated using ab initio electronic structure calculations. We used the projector-augmented wave method for the calculations of total energies and stresses as functions of applied affine shear deformation. The studied nonmodulated martensite (NM phase exhibits a tetragonally distorted L21 structure with c/a > 1. A large strain corresponding to simple shears in {001}, {100} and {100} systems was applied to describe a full path between two equivalent NM lattices. We also studied {101} shear which is related to twining of NM phase. Twin reorientation in this system is possible, because applied positive shear results in path with significantly smaller energetic barrier than for negative shear and for shears in other studied systems. When the full relaxation of lattice parameters is allowed, the barriers further strongly decrease and the structures along the twinning path can be considered as orthorhombic.

  9. High multiplicity states in disordered carbon systems: Ab initio and semiempirical study

    International Nuclear Information System (INIS)

    Khavryuchenko, Volodymyr D.; Khavryuchenko, Oleksiy V.; Lisnyak, Vladyslav V.

    2010-01-01

    Stability of non-zero spin projection states for disordered carbon clusters of low symmetry were examined using semiempirical and ab initio methods. The study proves previous results of V.D. Khavryuchenko, Y.A. Tarasenko, V.V. Strelko, O.V. Khavryuchenko, V.V. Lisnyak, Int. J. Mod. Phys. B 21 (2007) 4507, obtained for the large polyaromatic hydrocarbons clusters and shows that the phenomenon is intrinsic for carbon-rich systems and independent of their symmetries. The electronic properties of the carbon clusters may alter from insulating to semiconducting upon change of C/H ratio and stabilization of non-zero spin projection states. A partial collectivization of the electrons is observed in deeply carbonized carbon clusters in higher S z states.

  10. Ab initio Based Modeling of Radiation Effects in Multi-Component Alloys: Final Scientific/Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Dane Morgan

    2010-06-10

    The project began March 13, 2006, allocated for three years, and received a one year extension from March 13, 2009 to March 12, 2010. It has now completed 48 of 48 total months. The project was focused on using ab initio methods to gain insights into radiation induced segregation (RIS) in Ni-Fe-Cr alloys. The project had the following key accomplishments • Development of a large database of ab initio energetics that can be used by many researchers in the future for increased understanding of this system. For example, we have the first calculations showing a dramatic stabilization effect of Cr-Cr interstitial dumbbells in Ni. • Prediction of both vacancy and interstitial diffusion constants for Ni-Cr and Ni-Fe for dilute Cr and Fe. This work included generalization of widely used multifrequency models to make use of ab initio derived energetics and thermodynamics. • Prediction of qualitative trends of RIS from vacancy and interstitial mechanisms, suggesting the two types of defect fluxes drive Cr RIS in opposite directions. • Detailed kinetic Monte Carlo modeling of diffusion by vacancy mechanism in Ni-Cr as a function of Cr concentration. The results demonstrate that Cr content can have a significant effect on RIS. • Development of a quantitative RIS transport model, including models for thermodynamic factors and boundary conditions.

  11. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) PESTICIDE PROGRAMS PROCEDURES AND REQUIREMENTS FOR PLANT-INCORPORATED PROTECTANTS...

  12. HHV-6A/B Integration and the Pathogenesis Associated with the Reactivation of Chromosomally Integrated HHV-6A/B.

    Science.gov (United States)

    Collin, Vanessa; Flamand, Louis

    2017-06-26

    Unlike other human herpesviruses, human herpesvirus 6A and 6B (HHV-6A/B) infection can lead to integration of the viral genome in human chromosomes. When integration occurs in germinal cells, the integrated HHV-6A/B genome can be transmitted to 50% of descendants. Such individuals, carrying one copy of the HHV-6A/B genome in every cell, are referred to as having inherited chromosomally-integrated HHV-6A/B (iciHHV-6) and represent approximately 1% of the world's population. Interestingly, HHV-6A/B integrate their genomes in a specific region of the chromosomes known as telomeres. Telomeres are located at chromosomes' ends and play essential roles in chromosomal stability and the long-term proliferative potential of cells. Considering that the integrated HHV-6A/B genome is mostly intact without any gross rearrangements or deletions, integration is likely used for viral maintenance into host cells. Knowing the roles played by telomeres in cellular homeostasis, viral integration in such structure is not likely to be without consequences. At present, the mechanisms and factors involved in HHV-6A/B integration remain poorly defined. In this review, we detail the potential biological and medical impacts of HHV-6A/B integration as well as the possible chromosomal integration and viral excision processes.

  13. A Renewable and Ultrasensitive Electrochemiluminescence Immunosenor Based on Magnetic RuL@SiO2-Au~RuL-Ab2 Sandwich-Type Nano-Immunocomplexes

    Directory of Open Access Journals (Sweden)

    Ning Gan

    2011-08-01

    Full Text Available An ultrasensitive and renewable electrochemiluminescence (ECL immunosensor was developed for the detection of tumor markers by combining a newly designed trace tag and streptavidin-coated magnetic particles (SCMPs. The trace tag (RuL@SiO2-Au~RuL-Ab2 was prepared by loading Ru(bpy32+(RuL-conjuged secondary antibodies (RuL-Ab2 on RuL@SiO2 (RuL-doped SiO2 doped Au (RuL@SiO2-Au. To fabricate the immunosensor, SCMPs were mixed with biotinylated AFP primary antibody (Biotin-Ab1, AFP, and RuL@SiO2-Au~RuL-Ab2 complexes, then the resulting SCMP/Biotin-Ab1/AFP/RuL@SiO2-Au~RuL-Ab2 (SBAR sandwich-type immunocomplexes were absorbed on screen printed carbon electrode (SPCE for detection. The immunocomplexes can be easily washed away from the surface of the SPCE when the magnetic field was removed, which made the immunosensor reusable. The present immunosensor showed a wide linear range of 0.05–100 ng mL–1 for detecting AFP, with a low detection limit of 0.02 ng mL–1 (defined as S/N = 3. The method takes advantage of three properties of the immunosensor: firstly, the RuL@SiO2-Au~RuL-Ab2 composite exhibited dual amplification since SiO2 could load large amount of reporter molecules (RuL for signal amplification. Gold particles could provide a large active surface to load more reporter molecules (RuL-Ab2. Accordingly, through the ECL response of RuL and tripropylamine (TPA, a strong ECL signal was obtained and an amplification analysis of protein interaction was achieved. Secondly, the sensor is renewable because the sandwich-type immunocomplexes can be readily absorbed or removed on the SPCE’s surface in a magnetic field. Thirdly, the SCMP modified probes can perform the rapid separation and purification of signal antibodies in a magnetic field. Thus, the present immunosensor can simultaneously realize separation, enrichment and determination. It showed potential application for the detection of AFP in human sera.

  14. System requirements and design description for the document basis database interface (DocBasis)

    International Nuclear Information System (INIS)

    Lehman, W.J.

    1997-01-01

    This document describes system requirements and the design description for the Document Basis Database Interface (DocBasis). The DocBasis application is used to manage procedures used within the tank farms. The application maintains information in a small database to track the document basis for a procedure, as well as the current version/modification level and the basis for the procedure. The basis for each procedure is substantiated by Administrative, Technical, Procedural, and Regulatory requirements. The DocBasis user interface was developed by Science Applications International Corporation (SAIC)

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

    International Nuclear Information System (INIS)

    Taurian, O.E.

    1984-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-05-15

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

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

    International Nuclear Information System (INIS)

    Spackman, Peter R.; Karton, Amir

    2015-01-01

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

  18. Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations

    Directory of Open Access Journals (Sweden)

    Hamsa Naji Nasir

    2012-01-01

    Full Text Available Two methods are used to simulate electronic structure of gallium arsenide nanocrystals. The cluster full geometrical optimization procedure which is suitable for small nanocrystals and large unit cell that simulates specific parts of larger nanocrystals preferably core part as in the present work. Because of symmetry consideration, large unit cells can reach sizes that are beyond the capabilities of first method. The two methods use ab initio Hartree-Fock and density functional theory, respectively. The results show that both energy gap and lattice constant decrease in their value as the nanocrystals grow in size. The inclusion of surface part in the first method makes valence band width wider than in large unit cell method that simulates the core part only. This is attributed to the broken symmetry and surface passivating atoms that split surface degenerate states and adds new levels inside and around the valence band. Bond length and tetrahedral angle result from full geometrical optimization indicate good convergence to the ideal zincblende structure at the centre of hydrogenated nanocrystal. This convergence supports large unit cell methodology. Existence of oxygen atoms at nanocrystal surface melts down density of states and reduces energy gap.

  19. Seismic methodology in determining basis earthquake for nuclear installation

    International Nuclear Information System (INIS)

    Ameli Zamani, Sh.

    2008-01-01

    Design basis earthquake ground motions for nuclear installations should be determined to assure the design purpose of reactor safety: that reactors should be built and operated to pose no undue risk to public health and safety from earthquake and other hazards. Regarding the influence of seismic hazard to a site, large numbers of earthquake ground motions can be predicted considering possible variability among the source, path, and site parameters. However, seismic safety design using all predicted ground motions is practically impossible. In the determination of design basis earthquake ground motions it is therefore important to represent the influences of the large numbers of earthquake ground motions derived from the seismic ground motion prediction methods for the surrounding seismic sources. Viewing the relations between current design basis earthquake ground motion determination and modem earthquake ground motion estimation, a development of risk-informed design basis earthquake ground motion methodology is discussed for insight into the on going modernization of the Examination Guide for Seismic Design on NPP

  20. Large-scale exact diagonalizations reveal low-momentum scales of nuclei

    Science.gov (United States)

    Forssén, C.; Carlsson, B. D.; Johansson, H. T.; Sääf, D.; Bansal, A.; Hagen, G.; Papenbrock, T.

    2018-03-01

    Ab initio methods aim to solve the nuclear many-body problem with controlled approximations. Virtually exact numerical solutions for realistic interactions can only be obtained for certain special cases such as few-nucleon systems. Here we extend the reach of exact diagonalization methods to handle model spaces with dimension exceeding 1010 on a single compute node. This allows us to perform no-core shell model (NCSM) calculations for 6Li in model spaces up to Nmax=22 and to reveal the 4He+d halo structure of this nucleus. Still, the use of a finite harmonic-oscillator basis implies truncations in both infrared (IR) and ultraviolet (UV) length scales. These truncations impose finite-size corrections on observables computed in this basis. We perform IR extrapolations of energies and radii computed in the NCSM and with the coupled-cluster method at several fixed UV cutoffs. It is shown that this strategy enables information gain also from data that is not fully UV converged. IR extrapolations improve the accuracy of relevant bound-state observables for a range of UV cutoffs, thus making them profitable tools. We relate the momentum scale that governs the exponential IR convergence to the threshold energy for the first open decay channel. Using large-scale NCSM calculations we numerically verify this small-momentum scale of finite nuclei.

  1. State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties

    Science.gov (United States)

    Hellmann, Robert; Jäger, Benjamin; Bich, Eckard

    2017-07-01

    A new ab initio interatomic potential energy curve for two ground-state xenon atoms is presented. It is based on supermolecular calculations at the coupled-cluster level with single, double, and perturbative triple excitations [CCSD(T)] employing basis sets up to sextuple-zeta quality, which were developed as part of this work. In addition, corrections were determined for higher coupled-cluster levels up to CCSDTQ as well as for scalar and spin-orbit relativistic effects at the CCSD(T) level. A physically motivated analytical function was fitted to the calculated interaction energies and used to compute the vibrational spectrum of the dimer, the second virial coefficient, and the dilute gas transport properties. The agreement with the best available experimental data for the investigated properties is excellent; the new potential function is superior not only to previous ab initio potentials but also to the most popular empirical ones.

  2. State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties.

    Science.gov (United States)

    Hellmann, Robert; Jäger, Benjamin; Bich, Eckard

    2017-07-21

    A new ab initio interatomic potential energy curve for two ground-state xenon atoms is presented. It is based on supermolecular calculations at the coupled-cluster level with single, double, and perturbative triple excitations [CCSD(T)] employing basis sets up to sextuple-zeta quality, which were developed as part of this work. In addition, corrections were determined for higher coupled-cluster levels up to CCSDTQ as well as for scalar and spin-orbit relativistic effects at the CCSD(T) level. A physically motivated analytical function was fitted to the calculated interaction energies and used to compute the vibrational spectrum of the dimer, the second virial coefficient, and the dilute gas transport properties. The agreement with the best available experimental data for the investigated properties is excellent; the new potential function is superior not only to previous ab initio potentials but also to the most popular empirical ones.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  4. State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas.

    Science.gov (United States)

    Jäger, Benjamin; Hellmann, Robert; Bich, Eckard; Vogel, Eckhard

    2016-03-21

    A new reference krypton-krypton interatomic potential energy curve was developed by means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly accurate values for the interaction energies at the complete basis set limit were obtained using the coupled-cluster method with single, double, and perturbative triple excitations as well as t-aug-cc-pV5Z and t-aug-cc-pV6Z basis sets including mid-bond functions, with the 6Z basis set being newly constructed for this study. Higher orders of coupled-cluster terms were considered in a successive scheme up to full quadruple excitations. Core-core and core-valence correlation effects were included. Furthermore, relativistic effects were studied not only at a scalar relativistic level using second-order direct perturbation theory, but also utilizing full four-component and Gaunt-effect computations. An analytical pair potential function was fitted to the interaction energies, which is characterized by a depth of 200.88 K with an estimated standard uncertainty of 0.51 K. Thermophysical properties of low-density krypton were calculated for temperatures up to 5000 K. Second and third virial coefficients were obtained from statistical thermodynamics. Viscosity and thermal conductivity as well as the self-diffusion coefficient were computed using the kinetic theory of gases. The theoretical results are compared with experimental data and with results for other pair potential functions from the literature, especially with those calculated from the recently developed ab initio potential of Waldrop et al. [J. Chem. Phys. 142, 204307 (2015)]. Highly accurate experimental viscosity data indicate that both the present ab initio pair potential and the one of Waldrop et al. can be regarded as reference potentials, even though the quantum-chemical methods and basis sets differ. However, the uncertainties of the present potential and of the derived properties are estimated to be considerably lower.

  5. Tailoring magnetoresistance at the atomic level: An ab initio study

    KAUST Repository

    Tao, Kun

    2012-01-05

    The possibility of manipulating the tunneling magnetoresistance (TMR) of antiferromagnetic nanostructures is predicted in the framework of ab initio calculations. By the example of a junction composed of an antiferromagnetic dimer and a spin-polarized scanning tunneling microscopy tip we show that the TMR can be tuned and even reversed in sign by lateral and vertical movements of the tip. Moreover, our finite-bias calculations demonstrate that the magnitude and the sign of the TMR can also be tuned by an external voltage. © 2012 American Physical Society.

  6. Tailoring magnetoresistance at the atomic level: An ab initio study

    KAUST Repository

    Tao, Kun; Stepanyuk, V. S.; Rungger, I.; Sanvito, S.

    2012-01-01

    The possibility of manipulating the tunneling magnetoresistance (TMR) of antiferromagnetic nanostructures is predicted in the framework of ab initio calculations. By the example of a junction composed of an antiferromagnetic dimer and a spin-polarized scanning tunneling microscopy tip we show that the TMR can be tuned and even reversed in sign by lateral and vertical movements of the tip. Moreover, our finite-bias calculations demonstrate that the magnitude and the sign of the TMR can also be tuned by an external voltage. © 2012 American Physical Society.

  7. Computer integrated construction at AB building in reprocessing plant

    International Nuclear Information System (INIS)

    Takami, Masahiro; Azuchi, Takehiro; Sekiguchi, Kenji

    1999-01-01

    JNFL (Japan Nuclear Fuel Limited) is now processing with construction of the spent nuclear fuel reprocessing plant at Rokkasho Village in Aomori Prefecture, which is coming near to the busiest period of construction. Now we are trying to complete the civil work of AB Building and KA Building in a very short construction term by applying CIC (Computer Integrated Construction) concept, in spite of its hard construction conditions, such as the massive and complicated building structure, interferences with M and E (Mechanical and Electrical) work, severe winter weather, remote site location, etc. The key technologies of CIC are three-dimensional CAD, information network, and prefabrication and mechanization of site work. (author)

  8. Ab initio calculations on hydrogen storage in porous carbons

    International Nuclear Information System (INIS)

    Maresca, O.; Marinelli, F.; Pellenq, R.J.M.; Duclaux, L.; Azais, Ph.; Conard, J.

    2005-01-01

    We have investigated through ab initio computations the possible ways to achieve efficient hydrogen storage on carbons. Firstly, we have considered how the curvature of a carbon surface could affect the chemisorption of atomic H 0 Secondly, we show that electron donor elements such as Li and K, used as dopants for the carbon substrate, strongly enhance the physi-sorption energy of H 2 , allowing in principle its storage in this type of material at room temperature under mild conditions of pressure. (authors)

  9. Routine calculation of ab initio melting curves: application to aluminum

    OpenAIRE

    Robert, Grégory; Legrand, Philippe; Arnault, Philippe; Desbiens, Nicolas; Clérouin, Jean

    2014-01-01

    We present a simple, fast, and reliable method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of [Lin et al., J. Chem. Phys. 119, 11792 (2003)] and its improved version given by [Desjarlais, Phys. Rev. E, 88, 062145 (2013)]. In this model, the velocity autocorrelation function is utilized to calculate the contribution of the nuclei motion to the entropy of the solid and liquid phases. It is then possible to find t...

  10. TiAl doping by vanadium: ab initio study

    International Nuclear Information System (INIS)

    Smirnova, E.A.; Isaev, Eh.I.; Vekilov, Yu.Kh.

    2004-01-01

    Tetragonality degree in TiAl and vanadium doping effect on it were studied using the methods of calculation based on approximation of coherent potential and ab initio pseudopotentials. It is shown that vanadium substitution for Ti sublattice atoms entails increase in tetragonality degree but with substitution of the atoms in aluminium sublattice the tetragonality of the TiAl:V alloy decreases and at the content of vanadium about 8 at. % the lattice becomes actually cubical. In its turn, it may result in increase in TiAl ductility, the alloy being brittle at low temperatures [ru

  11. Ab initio calculation of tensile strength in iron

    Czech Academy of Sciences Publication Activity Database

    Friák, Martin; Šob, Mojmír; Vitek, V.

    2003-01-01

    Roč. 83, 31-34 (2003), s. 3529-3537 ISSN 1478-6435. [Multiscale Materials Modelling: Working Theory for Industry /1./. London, 17.06.2002-20.06.2002] R&D Projects: GA AV ČR IAA1041302; GA ČR GA202/03/1351; GA MŠk OC 523.90 Institutional research plan: CEZ:AV0Z2041904 Keywords : ab initio calculations * electronic structure * theoretical tensile strength Subject RIV: BM - Solid Matter Physics ; Magnetism

  12. Magnetoband structures of AB-stacked zigzag nanographite ribbons

    Energy Technology Data Exchange (ETDEWEB)

    Chang, C.P.; Chiu, C.W.; Shyu, F.L.; Chen, R.B.; Lin, M.F

    2002-12-30

    Magnetoband structures of AB-stacked zigzag nanographite ribbons are studied by the tight-binding model. The magnetic field changes band width, energy space, and energy dispersions (the produce of Landau subbands and Landau levels). It causes many zero energy points. Such points and corresponding localized states are studied in detail. There are certain important differences between localized states and edge states. Oscillation period of Landau subbands are determined by these points. The interribbon interactions also affect magnetoband structures, such as energy dispersions, band width, oscillation period of Landau subbands, and flux dependence of Hofstadter butterflies.

  13. Riesz basis for strongly continuous groups.

    NARCIS (Netherlands)

    Zwart, Heiko J.

    Given a Hilbert space and the generator of a strongly continuous group on this Hilbert space. If the eigenvalues of the generator have a uniform gap, and if the span of the corresponding eigenvectors is dense, then these eigenvectors form a Riesz basis (or unconditional basis) of the Hilbert space.

  14. Determination of Design Basis Earthquake ground motion

    International Nuclear Information System (INIS)

    Kato, Muneaki

    1997-01-01

    This paper describes principle of determining of Design Basis Earthquake following the Examination Guide, some examples on actual sites including earthquake sources to be considered, earthquake response spectrum and simulated seismic waves. In sppendix of this paper, furthermore, seismic safety review for N.P.P designed before publication of the Examination Guide was summarized with Check Basis Earthquake. (J.P.N.)

  15. Determination of Design Basis Earthquake ground motion

    Energy Technology Data Exchange (ETDEWEB)

    Kato, Muneaki [Japan Atomic Power Co., Tokyo (Japan)

    1997-03-01

    This paper describes principle of determining of Design Basis Earthquake following the Examination Guide, some examples on actual sites including earthquake sources to be considered, earthquake response spectrum and simulated seismic waves. In sppendix of this paper, furthermore, seismic safety review for N.P.P designed before publication of the Examination Guide was summarized with Check Basis Earthquake. (J.P.N.)

  16. Parallel Algorithms for Groebner-Basis Reduction

    Science.gov (United States)

    1987-09-25

    22209 ELEMENT NO. NO. NO. ACCESSION NO. 11. TITLE (Include Security Classification) * PARALLEL ALGORITHMS FOR GROEBNER -BASIS REDUCTION 12. PERSONAL...All other editions are obsolete. Productivity Engineering in the UNIXt Environment p Parallel Algorithms for Groebner -Basis Reduction Technical Report

  17. Understanding and capturing NSSS design basis

    International Nuclear Information System (INIS)

    Palo, W.J.; Miller, B.

    1993-01-01

    Changes to, and technical evaluations of nuclear generating station designs are often warranted. Comprehensive documentation and understanding of the NSSS Design Basis are essential to support these activities. Effective configuration management tools are also needed to maintain the plant within design basis limits. Efficient design basis reconstitution can be realized via: In-depth understanding of the design process; Utilization of effective data collection methodology; State of the art data basing tools. A database can be created to generate a Design Basis Manual (DBM). This database can communicate electronically with other plant databases. A living document vice a static snapshot of the plant design is the goal. A design basis database can serve as the cornerstone for a global electronic information control system

  18. Advanced Test Reactor Safety Basis Upgrade Lessons Learned Relative to Design Basis Verification and Safety Basis Management

    International Nuclear Information System (INIS)

    G. L. Sharp; R. T. McCracken

    2004-01-01

    The Advanced Test Reactor (ATR) is a pressurized light-water reactor with a design thermal power of 250 MW. The principal function of the ATR is to provide a high neutron flux for testing reactor fuels and other materials. The reactor also provides other irradiation services such as radioisotope production. The ATR and its support facilities are located at the Test Reactor Area of the Idaho National Engineering and Environmental Laboratory (INEEL). An audit conducted by the Department of Energy's Office of Independent Oversight and Performance Assurance (DOE OA) raised concerns that design conditions at the ATR were not adequately analyzed in the safety analysis and that legacy design basis management practices had the potential to further impact safe operation of the facility.1 The concerns identified by the audit team, and issues raised during additional reviews performed by ATR safety analysts, were evaluated through the unreviewed safety question process resulting in shutdown of the ATR for more than three months while these concerns were resolved. Past management of the ATR safety basis, relative to facility design basis management and change control, led to concerns that discrepancies in the safety basis may have developed. Although not required by DOE orders or regulations, not performing design basis verification in conjunction with development of the 10 CFR 830 Subpart B upgraded safety basis allowed these potential weaknesses to be carried forward. Configuration management and a clear definition of the existing facility design basis have a direct relation to developing and maintaining a high quality safety basis which properly identifies and mitigates all hazards and postulated accident conditions. These relations and the impact of past safety basis management practices have been reviewed in order to identify lessons learned from the safety basis upgrade process and appropriate actions to resolve possible concerns with respect to the current ATR safety

  19. Potentiometric and ab initio studies of acid-base interactions of substituted 4-halo(Cl, Br)pyridine N-oxide systems

    International Nuclear Information System (INIS)

    Gurzynski, Lukasz; Puszko, Aniela; Makowski, Mariusz; Makowska, Joanna; Chmurzynski, Lech

    2006-01-01

    By using the potentiometric method, acidity constants have been determined in systems of tri- and tetra-substituted pyridine N-oxides. The potentiometric measurements in systems of four 4-chloropyridine N-oxide derivatives containing the chlorine atom at position 4 to the NO 2 group and four bromine counterparts were carried out in polar non-aqueous solvents, viz. amphiprotic methanol (MeOH) and aprotic protophilic dimethyl sulfoxide (DMSO). It was found that in all the systems studied the pK a values were readily determinable (as indicated by small standard deviations) in MeOH, whereas in DMSO large standard deviations were obtained making the pK a values either hardly determinable or indeterminable from potentiometric measurements. Furthermore, it was demonstrated that the acidity constants of protonated N-oxides studied in MeOH changed according to the sequence of their acidity constants in water. It was also found that in the polar solvents studied, i.e. in the amphiprotic methanol and the highly basic aprotic dimethyl sulfoxide, the cationic homo-conjugation equlibrium constants could not be determined using potentiometric method. Also, by using ab initio methods at the RHF and MP2 levels and the PCM model, utilizing the Gaussian 6-31++G** basis set, energies and Gibbs free energies of the protonation reactions of the N-oxides have been determined. The energy parameters have been compared with acidity constants of the protonated N-oxides determined by potentiometric titration in methanol to establish a correlation between these approaches

  20. Potentiometric and ab initio studies of acid-base interactions of substituted 4-halo(Cl, Br)pyridine N-oxide systems

    Energy Technology Data Exchange (ETDEWEB)

    Gurzynski, Lukasz [Department of General Chemistry, University of Gdansk, Sobieskiego 18, 80-952 Gdansk (Poland); Puszko, Aniela [Department of Organic Chemistry, School of Economics, Wroclaw (Poland); Makowski, Mariusz [Department of General Chemistry, University of Gdansk, Sobieskiego 18, 80-952 Gdansk (Poland); Makowska, Joanna [Department of General Chemistry, University of Gdansk, Sobieskiego 18, 80-952 Gdansk (Poland); Chmurzynski, Lech [Department of General Chemistry, University of Gdansk, Sobieskiego 18, 80-952 Gdansk (Poland)]. E-mail: lech@chem.univ.gda.pl

    2006-12-15

    By using the potentiometric method, acidity constants have been determined in systems of tri- and tetra-substituted pyridine N-oxides. The potentiometric measurements in systems of four 4-chloropyridine N-oxide derivatives containing the chlorine atom at position 4 to the NO{sub 2} group and four bromine counterparts were carried out in polar non-aqueous solvents, viz. amphiprotic methanol (MeOH) and aprotic protophilic dimethyl sulfoxide (DMSO). It was found that in all the systems studied the pK {sub a} values were readily determinable (as indicated by small standard deviations) in MeOH, whereas in DMSO large standard deviations were obtained making the pK {sub a} values either hardly determinable or indeterminable from potentiometric measurements. Furthermore, it was demonstrated that the acidity constants of protonated N-oxides studied in MeOH changed according to the sequence of their acidity constants in water. It was also found that in the polar solvents studied, i.e. in the amphiprotic methanol and the highly basic aprotic dimethyl sulfoxide, the cationic homo-conjugation equlibrium constants could not be determined using potentiometric method. Also, by using ab initio methods at the RHF and MP2 levels and the PCM model, utilizing the Gaussian 6-31++G** basis set, energies and Gibbs free energies of the protonation reactions of the N-oxides have been determined. The energy parameters have been compared with acidity constants of the protonated N-oxides determined by potentiometric titration in methanol to establish a correlation between these approaches.

  1. Equations of state of heavy metals: ab initio approaches; Equations d'etat des metaux lourds: approches ab initio

    Energy Technology Data Exchange (ETDEWEB)

    Bernard, S.; Jollet, F.; Jomard, G.; Siberchicot, B.; Torrent, M.; Zerah, G.; Amadon, B.; Bouchet, J.; Richard, N.; Robert, G. [CEA Bruyeres-le-Chatel, 91 (France)

    2005-07-01

    The determination of equations of states of heavy metals through ab initio calculation, i.e. without any adjustable parameter, allows to access to pressure and temperature thermodynamic conditions sometimes inaccessible to experiment. To perform such calculations, density functional theory (DFT) is a good starting point: when electronic densities are homogeneous enough, the local density approximation (LDA) remarkably accounts for thermodynamic properties of heavy metals, such as tantalum, or the light actinides, as well for static properties - equilibrium volume, elastic constants - as for dynamical quantities like phonon spectra. For heavier elements, like neptunium or plutonium, relativistic effects and strong electronic interactions must be taken into account, which requires more sophisticated theoretical approaches. (authors)

  2. Improved radioimaging and tumor localization with monoclonal F(ab')2

    International Nuclear Information System (INIS)

    Wahl, R.L.; Parker, C.W.; Philpott, G.W.

    1983-01-01

    Monoclonal anti-tumor antibodies have great promise for radioimmunodetection and localization of tumors. Fab and F(ab')2 fragments, which lack the Fc fragment of antibody (Ab), are cleared more rapidly from the circulation and may have less nonspecific tissue binding than intact Ab. In radioimaging studies using a murine monoclonal antibody to carcinoembryonic antigen in a human colon carcinoma xenografted into hamsters, F(ab')2 fragments were shown superior to Fab fragments and intact antibody for scintiscanning. In double-label experiments with anti-CEA antibody and control monoclonal IgG, F(ab')2 fragments were found to give better and more rapid specific tumor localization than intact antibody or Fab fragments. F(ab')2 fragments offer significant promise for tumor imaging and possibly therapy

  3. Pengaruh bahan pengisi serat kaca terhadap sifat fisik dan kristalinitas polipaduan PC/ABS

    Directory of Open Access Journals (Sweden)

    Dwi Wahini Nurhajati

    2017-06-01

    Full Text Available This research aimed to determine the effects of the addition of glass fibers on the physical and crystallinity properties of PC/ABS polyblends. The ratio of PC/ABS used in this research was 75/25, while the addition of glass fibers ranged from 0; 5; 10; to 15 phr (based on the weight of PC/ABS. Polyblends of PC/ABS/glass fibers were prepared in a twin screw extruder. The test results showed that density and tensile strength of PC/ABS polyblends increased with an increase in the glass fiber content. The presence of glass fibers decreased MFI and impact strength of these PC/ABS polyblends. The functional groups were determined by the fourier transform infrared (FTIR spectrophotometer while crystallinity was examined using X-ray diffractometer (XRD.

  4. Microhook ab interno trabeculotomy, a novel minimally invasive glaucoma surgery

    Directory of Open Access Journals (Sweden)

    Tanito M

    2017-12-01

    Full Text Available Masaki Tanito Division of Ophthalmology, Matsue Red Cross Hospital, Matsue, Japan Abstract: Trabeculotomy (LOT is performed to reduce the intraocular pressure in patients with glaucoma, both in children and adults. It relieves the resistance to aqueous flow by cleaving the trabecular meshwork and the inner walls of Schlemm’s canal. Microhook ab interno LOT (µLOT, a novel minimally invasive glaucoma surgery, incises trabecular meshwork using small hooks that are inserted through corneal side ports. An initial case series reported that both µLOT alone and combination of µLOT and cataract surgery normalize the intraocular pressure during the early postoperative period in Japanese patients with glaucoma. Microhook can incise the inner wall of Schlemm’s canal without damaging its outer wall easier than the regular straight knife that is used during goniotomy. Advantages of µLOT include: a wider extent of LOT (two-thirds of the circumference, a simpler surgical technique, being less invasiveness to the ocular surface, a shorter surgical time than traditional ab externo LOT, and no requirement for expensive devices. In this paper, the surgical technique of µLOT and tips of the technique are introduced. Keywords: trabecular meshwork, Schlemm’s canal, intraocular pressure, surgical procedure, glaucoma

  5. Ab initio theory and calculations of X-ray spectra

    International Nuclear Information System (INIS)

    Rehr, J.J.; Kas, J.J.; Prange, M.P.; Sorini, A.P.; Takimoto, Y.; Vila, F.

    2009-01-01

    There has been dramatic progress in recent years both in the calculation and interpretation of various x-ray spectroscopies. However, current theoretical calculations often use a number of simplified models to account for many-body effects, in lieu of first principles calculations. In an effort to overcome these limitations we describe in this article a number of recent advances in theory and in theoretical codes which offer the prospect of parameter free calculations that include the dominant many-body effects. These advances are based on ab initio calculations of the dielectric and vibrational response of a system. Calculations of the dielectric function over a broad spectrum yield system dependent self-energies and mean-free paths, as well as intrinsic losses due to multielectron excitations. Calculations of the dynamical matrix yield vibrational damping in terms of multiple-scattering Debye-Waller factors. Our ab initio methods for determining these many-body effects have led to new, improved, and broadly applicable x-ray and electron spectroscopy codes. (authors)

  6. Step growth of an AB2 monomer, with cycle formation

    DEFF Research Database (Denmark)

    Cameron, Colin; Fawcett, Allan H.; Hetherington, Cecil R.

    1998-01-01

    A computer-based lattice model of the step growth reaction of an AB2 monomer, the next elaborate system after an AB monomer, has been devised that allows the simultaneous and explicit occurrence of inter- and intramolecular reactions of A and B groups of the flexible and moving molecules according...... with fractal characteristics. Growth stops when each molecule contains a cycle. For the model explored, in which six lattice sites are used for each monomer, the limiting value of the number average degree of polymerization, 〈x〉n,∞, is 14.6(±0.3) (after infinite time). The occurrence within the system of rings...... of m residues (m=1,2,3,...) is found to depend upon m and the extent of reaction of the A groups, pa, according to Rm=C0pm am-2.71, the constant C0 reflecting the structure of the lattice and the monomer, and being shown to determine the final degree of polymerization. The exponent of the integers m...

  7. (4)He Thermophysical Properties: New Ab Initio Calculations.

    Science.gov (United States)

    Hurly, John J; Mehl, James B

    2007-01-01

    Since 2000, atomic physicists have reduced the uncertainty of the helium-helium "ab initio" potential; for example, from approximately 0.6 % to 0.1 % at 4 bohr, and from 0.8 % to 0.1 % at 5.6 bohr. These results led us to: (1) construct a new inter-atomic potential ϕ 07, (2) recalculate values of the second virial coefficient, the viscosity, and the thermal conductivity of (4)He from 1 K to 10,000 K, and (3), analyze the uncertainties of the thermophysical properties that propagate from the uncertainty of ϕ 07 and from the Born-Oppenheimer approximation of the electron-nucleon quantum mechanical system. We correct minor errors in a previous publication [J. J. Hurly and M. R. Moldover, J. Res. Nat. Inst. Standards Technol. 105, 667 (2000)] and compare our results with selected data published after 2000. The ab initio results tabulated here can serve as standards for the measurement of thermophysical properties.

  8. 4He Thermophysical Properties: New Ab Initio Calculations

    Science.gov (United States)

    Hurly, John J.; Mehl, James B.

    2007-01-01

    Since 2000, atomic physicists have reduced the uncertainty of the helium-helium “ab initio” potential; for example, from approximately 0.6 % to 0.1 % at 4 bohr, and from 0.8 % to 0.1 % at 5.6 bohr. These results led us to: (1) construct a new inter-atomic potential ϕ07, (2) recalculate values of the second virial coefficient, the viscosity, and the thermal conductivity of 4He from 1 K to 10,000 K, and (3), analyze the uncertainties of the thermophysical properties that propagate from the uncertainty of ϕ07 and from the Born-Oppenheimer approximation of the electron-nucleon quantum mechanical system. We correct minor errors in a previous publication [J. J. Hurly and M. R. Moldover, J. Res. Nat. Inst. Standards Technol. 105, 667 (2000)] and compare our results with selected data published after 2000. The ab initio results tabulated here can serve as standards for the measurement of thermophysical properties. PMID:27110456

  9. Ab initio thermodynamic model for magnesium carbonates and hydrates.

    Science.gov (United States)

    Chaka, Anne M; Felmy, Andrew R

    2014-09-04

    An ab initio thermodynamic framework for predicting properties of hydrated magnesium carbonate minerals has been developed using density-functional theory linked to macroscopic thermodynamics through the experimental chemical potentials for MgO, water, and CO2. Including semiempirical dispersion via the Grimme method and small corrections to the generalized gradient approximation of Perdew, Burke, and Ernzerhof for the heat of formation yields a model with quantitative agreement for the benchmark minerals brucite, magnesite, nesquehonite, and hydromagnesite. The model shows how small differences in experimental conditions determine whether nesquehonite, hydromagnesite, or magnesite is the result of laboratory synthesis from carbonation of brucite, and what transformations are expected to occur on geological time scales. Because of the reliance on parameter-free first-principles methods, the model is reliably extensible to experimental conditions not readily accessible to experiment and to any mineral composition for which the structure is known or can be hypothesized, including structures containing defects, substitutions, or transitional structures during solid state transformations induced by temperature changes or processes such as water, CO2, or O2 diffusion. Demonstrated applications of the ab initio thermodynamic framework include an independent means to evaluate differences in thermodynamic data for lansfordite, predicting the properties of Mg analogues of Ca-based hydrated carbonates monohydrocalcite and ikaite, which have not been observed in nature, and an estimation of the thermodynamics of barringtonite from the stoichiometry and a single experimental observation.

  10. Scalable quality assurance for large SNOMED CT hierarchies using subject-based subtaxonomies.

    Science.gov (United States)

    Ochs, Christopher; Geller, James; Perl, Yehoshua; Chen, Yan; Xu, Junchuan; Min, Hua; Case, James T; Wei, Zhi

    2015-05-01

    Standards terminologies may be large and complex, making their quality assurance challenging. Some terminology quality assurance (TQA) methodologies are based on abstraction networks (AbNs), compact terminology summaries. We have tested AbNs and the performance of related TQA methodologies on small terminology hierarchies. However, some standards terminologies, for example, SNOMED, are composed of very large hierarchies. Scaling AbN TQA techniques to such hierarchies poses a significant challenge. We present a scalable subject-based approach for AbN TQA. An innovative technique is presented for scaling TQA by creating a new kind of subject-based AbN called a subtaxonomy for large hierarchies. New hypotheses about concentrations of erroneous concepts within the AbN are introduced to guide scalable TQA. We test the TQA methodology for a subject-based subtaxonomy for the Bleeding subhierarchy in SNOMED's large Clinical finding hierarchy. To test the error concentration hypotheses, three domain experts reviewed a sample of 300 concepts. A consensus-based evaluation identified 87 erroneous concepts. The subtaxonomy-based TQA methodology was shown to uncover statistically significantly more erroneous concepts when compared to a control sample. The scalability of TQA methodologies is a challenge for large standards systems like SNOMED. We demonstrated innovative subject-based TQA techniques by identifying groups of concepts with a higher likelihood of having errors within the subtaxonomy. Scalability is achieved by reviewing a large hierarchy by subject. An innovative methodology for scaling the derivation of AbNs and a TQA methodology was shown to perform successfully for the largest hierarchy of SNOMED. © The Author 2014. Published by Oxford University Press on behalf of the American Medical Informatics Association. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  11. Diffusion Forecasting Model with Basis Functions from QR-Decomposition

    Science.gov (United States)

    Harlim, John; Yang, Haizhao

    2017-12-01

    The diffusion forecasting is a nonparametric approach that provably solves the Fokker-Planck PDE corresponding to Itô diffusion without knowing the underlying equation. The key idea of this method is to approximate the solution of the Fokker-Planck equation with a discrete representation of the shift (Koopman) operator on a set of basis functions generated via the diffusion maps algorithm. While the choice of these basis functions is provably optimal under appropriate conditions, computing these basis functions is quite expensive since it requires the eigendecomposition of an N× N diffusion matrix, where N denotes the data size and could be very large. For large-scale forecasting problems, only a few leading eigenvectors are computationally achievable. To overcome this computational bottleneck, a new set of basis functions constructed by orthonormalizing selected columns of the diffusion matrix and its leading eigenvectors is proposed. This computation can be carried out efficiently via the unpivoted Householder QR factorization. The efficiency and effectiveness of the proposed algorithm will be shown in both deterministically chaotic and stochastic dynamical systems; in the former case, the superiority of the proposed basis functions over purely eigenvectors is significant, while in the latter case forecasting accuracy is improved relative to using a purely small number of eigenvectors. Supporting arguments will be provided on three- and six-dimensional chaotic ODEs, a three-dimensional SDE that mimics turbulent systems, and also on the two spatial modes associated with the boreal winter Madden-Julian Oscillation obtained from applying the Nonlinear Laplacian Spectral Analysis on the measured Outgoing Longwave Radiation.

  12. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

    International Nuclear Information System (INIS)

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP's have been generated which also incorporate the mass--velocity and Darwin relativistic effects into the potential. The ab initio ECP's should facilitate valence electron calculations on molecules containing transition-metal atoms with accuracies approaching all-electron calculations at a fraction of the computational cost. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3d,4s,4p), (4d,5s,5p), and (5d,6s,6p) orbitals of the first, second, and third transition series atoms, respectively. All-electron and valence-electron atomic excitation energies are also compared for the low-lying states of Sc--Hg, and the valence-electron calculations are found to reproduce the all-electron excitation energies (typically within a few tenths of an eV)

  13. Theoretical study (ab initio and DFT methods on acidic dissociation constant of xylenol orange in aqueous solution

    Directory of Open Access Journals (Sweden)

    F. Kiani

    2017-07-01

    Full Text Available Analytical measurement of materials requires exact knowledge of their acid dissociation constant (pKa values. In recent years, quantum mechanical calculations have been extensively used to study of acidities in the aqueous solutions and the results were compared with the experimental values. In this study, a theoretical study was carried out on xylenol orange (in water solution by ab initio method. We calculated the pKa values of xylenol orange in water, using high-level ab initio (PM3, DFT (HF, B3LYP/6-31+G(d and SCRF methods. The experimental determination of these values (pKa,s is a challenge because xylenol orange has a low solubility in water. We considered several ionization reactions and equilibriums in water that constitute the indispensable theoretical basis to calculate the pKa values of xylenol orange. The results show that the calculated pKa values have a comparable agreement with the experimentally determined pKa values. Therefore, this method can be used to predict such properties for indicators, drugs and other important molecules.

  14. Ab initio study of interaction of helium with edge and screw dislocations in tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Bakaev, Alexander, E-mail: bakaev_vic@mail.ru [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol 2400 (Belgium); Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, Peter the Great St. Petersburg Polytechnic University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation); Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstrasse 400, 01328 Dresden (Germany); Terentyev, Dmitry [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol 2400 (Belgium); Grigorev, Petr [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol 2400 (Belgium); Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, Peter the Great St. Petersburg Polytechnic University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation); Ghent University, Applied Physics EA17 FUSION-DC, St. Pietersnieuwstraat, 41 B4, B-9000 Gent (Belgium); Posselt, Matthias [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstrasse 400, 01328 Dresden (Germany); Zhurkin, Evgeny E. [Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, Peter the Great St. Petersburg Polytechnic University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation)

    2017-02-15

    Highlights: • Both screw (SD) and edge dislocations (ED) offer trapping sites for He in tungsten. • He atom is attracted to SD and ED with the interaction energy of ~1.3 and ~3.0 eV, respectively. • The attraction of He to dislocations can contribute to the nucleation of He clusters at high T. - Abstract: The interaction of a single He atom with edge and screw dislocations in tungsten has been studied using ab initio calculations. It was revealed that He is strongly attracted to the core of both dislocations with the interaction energy of −1.3 and −3.0 eV for screw and edge dislocations, respectively, which corresponds to the detrapping temperature in thermal desorption spectroscopy experiments of about 500 K and 1050 K, respectively. The lowest energy positions for He around the dislocation cores are identified and the atomic structures are rationalized on the basis of elasticity theory considerations. Both types of dislocations exhibit a higher binding energy for He as compared to the He-He binding (known as self-trapping) and are weaker traps as compared to a single vacancy. It is, thus, concluded that the strong attraction to dislocation lines can contribute to the nucleation of He clusters in the temperature range which already excludes He self-trapping.

  15. Ab initio molecular dynamics: basic concepts, current trends and novel applications

    International Nuclear Information System (INIS)

    Tuckerman, Mark E

    2002-01-01

    The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular dynamics (MD) trajectories are generated with forces obtained from accurate 'on the fly' electronic structure calculations, is a rapidly evolving and growing technology that allows chemical processes in condensed phases to be studied in an accurate and unbiased way. This article is intended to present the basics of the AIMD method as well as to provide a broad survey of the state of the art of the field and showcase some of its capabilities. Beginning with a derivation of the method from the Born-Oppenheimer approximation, issues including the density functional representation of electronic structure, basis sets, calculation of observables and the Car-Parrinello extended Lagrangian algorithm are discussed. A number of example applications, including liquid structure and dynamics and aqueous proton transport, are presented in order to highlight some of the current capabilities of the approach. Finally, advanced topics such as inclusion of nuclear quantum effects, excited states and scaling issues are addressed. (topical review)

  16. Conformational study of glyoxal bis(amidinohydrazone) by ab initio methods

    Science.gov (United States)

    Mannfors, B.; Koskinen, J. T.; Pietilä, L.-O.

    1997-08-01

    We report the first ab initio molecular orbital study on the ground state of the endiamine tautomer of glyoxal bis(amidinohydrazone) (or glyoxal bis(guanylhydrazone), GBG) free base. The calculations were performed at the following levels of theory: Hartree-Fock, second-order Møller-Plesset perturbation theory and density functional theory (B-LYP and B3-LYP) as implemented in the Gaussian 94 software. The standard basis set 6-31G(d) was found to be sufficient. The default fine grid of Gaussian 94 was used in the density functional calculations. Molecular properties, such as optimized structures, total energies and the electrostatic potential derived (CHELPG) atomic charges, were studied as functions of C-C and N-N conformations. The lowest energy conformation was found to be all- trans, in agreement with the experimental solid-state structure. The second conformer with respect to rotation around the central C-C bond was found to be the cis conformer with an MP2//HF energy of 4.67 kcal mol -1. For rotation around the N-N bond the energy increased monotonically from the trans conformation to the cis conformation, the cis energy being very high, 22.01 kcal mol -1 (MP2//HF). The atomic charges were shown to be conformation dependent, and the bond charge increments and especially the conformational changes of the bond charge increments were found to be easily transferable between structurally related systems.

  17. Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Music, Denis; Schneider, Jochen M

    2008-01-01

    We have studied the correlation between chemical composition, structure, chemical bonding and elastic properties of amorphous B 6 O based solids using ab initio molecular dynamics. These solids are of different chemical compositions, but the elasticity data appear to be a function of density. This is in agreement with previous experimental observations. As the density increases from 1.64 to 2.38 g cm -3 , the elastic modulus increases from 74 to 253 GPa. This may be understood by analyzing the cohesive energy and the chemical bonding of these compounds. The cohesive energy decreases from -7.051 to -7.584 eV/atom in the elastic modulus range studied. On the basis of the electron density distributions, Mulliken analysis and radial distribution functions, icosahedral bonding is the dominating bonding type. C and N promote cross-linking of icosahedra and thus increase the density, while H hinders the cross-linking by forming OH groups. The presence of icosahedral bonding is independent of the density

  18. AB INITIO molecular orbital studies of some high temperature metal halide complexes

    International Nuclear Information System (INIS)

    Curtiss, L.A.

    1978-01-01

    The use of ab initio molecular orbital calculations to aid in the characterization, i.e., structures and energies, of metal halide complexes present in high temperature salt vapors has been investigated. Standard LCAO-SCF methods were used and calculations were carried out using the minimal STO-3G basis set. The complexes included in this study were Al 2 F 6 , Al 2 Cl 6 , AlF 3 NH 3 , AlCl 3 NH 3 , and AlF 3 N 2 . The Al 2 X 6 complexes are found to have D/sub 2h/ symmetry in agreement with most experimental results. A planar form was found to be considerably higher in energy. The AlX 3 NH 3 complexes are found to have C/sub 3v/ symmetry with a small barrier to rotation about the Al-N axis. The AlF 3 N 2 complex is found to be weakly bound together with a binding energy of -8.2 kcal/mole at the STO-3G level

  19. Ab Initio Enhanced calphad Modeling of Actinide-Rich Nuclear Fuels

    Energy Technology Data Exchange (ETDEWEB)

    Morgan, Dane [Univ. of Wisconsin, Madison, WI (United States); Yang, Yong Austin [Univ. of Wisconsin, Madison, WI (United States)

    2013-10-28

    The process of fuel recycling is central to the Advanced Fuel Cycle Initiative (AFCI), where plutonium and the minor actinides (MA) Am, Np, and Cm are extracted from spent fuel and fabricated into new fuel for a fast reactor. Metallic alloys of U-Pu-Zr-MA are leading candidates for fast reactor fuels and are the current basis for fast spectrum metal fuels in a fully recycled closed fuel cycle. Safe and optimal use of these fuels will require knowledge of their multicomponent phase stability and thermodynamics (Gibbs free energies). In additional to their use as nuclear fuels, U-Pu-Zr-MA contain elements and alloy phases that pose fundamental questions about electronic structure and energetics at the forefront of modern many-body electron theory. This project will validate state-of-the-art electronic structure approaches for these alloys and use the resulting energetics to model U-Pu-Zr-MA phase stability. In order to keep the work scope practical, researchers will focus on only U-Pu-Zr-{Np,Am}, leaving Cm for later study. The overall objectives of this project are to: Provide a thermodynamic model for U-Pu-Zr-MA for improving and controlling reactor fuels; and, Develop and validate an ab initio approach for predicting actinide alloy energetics for thermodynamic modeling.

  20. Synthesis, FTIR, FT-Raman, UV-visible, ab initio and DFT studies on benzohydrazide.

    Science.gov (United States)

    Arjunan, V; Rani, T; Mythili, C V; Mohan, S

    2011-08-01

    A systematic vibrational spectroscopic assignment and analysis of benzohydrazide (BH) has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis were aided by electronic structure calculations--ab initio (RHF) and hybrid density functional methods (B3LYP and B3PW91) performed with 6-31G(d,p) and 6-311++G(d,p) basis sets. Molecular equilibrium geometries, electronic energies, IR intensities, harmonic vibrational frequencies, depolarization ratios and Raman activities have been computed. Potential energy distribution (PED) and normal mode analysis have also been performed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λ(max) were determined by time-dependent DFT (TD-DFT) method. The geometrical, thermodynamical parameters and absorption wavelengths were compared with the experimental data. The interactions of carbonyl and hydrazide groups on the benzene ring skeletal modes were investigated. Copyright © 2011 Elsevier B.V. All rights reserved.

  1. Uncertainties in scaling factors for ab initio vibrational zero-point energies

    Science.gov (United States)

    Irikura, Karl K.; Johnson, Russell D.; Kacker, Raghu N.; Kessel, Rüdiger

    2009-03-01

    Vibrational zero-point energies (ZPEs) determined from ab initio calculations are often scaled by empirical factors. An empirical scaling factor partially compensates for the effects arising from vibrational anharmonicity and incomplete treatment of electron correlation. These effects are not random but are systematic. We report scaling factors for 32 combinations of theory and basis set, intended for predicting ZPEs from computed harmonic frequencies. An empirical scaling factor carries uncertainty. We quantify and report, for the first time, the uncertainties associated with scaling factors for ZPE. The uncertainties are larger than generally acknowledged; the scaling factors have only two significant digits. For example, the scaling factor for B3LYP/6-31G(d) is 0.9757±0.0224 (standard uncertainty). The uncertainties in the scaling factors lead to corresponding uncertainties in predicted ZPEs. The proposed method for quantifying the uncertainties associated with scaling factors is based upon the Guide to the Expression of Uncertainty in Measurement, published by the International Organization for Standardization. We also present a new reference set of 60 diatomic and 15 polyatomic "experimental" ZPEs that includes estimated uncertainties.

  2. Ab initio study of interaction of helium with edge and screw dislocations in tungsten

    International Nuclear Information System (INIS)

    Bakaev, Alexander; Terentyev, Dmitry; Grigorev, Petr; Posselt, Matthias; Zhurkin, Evgeny E.

    2017-01-01

    Highlights: • Both screw (SD) and edge dislocations (ED) offer trapping sites for He in tungsten. • He atom is attracted to SD and ED with the interaction energy of ~1.3 and ~3.0 eV, respectively. • The attraction of He to dislocations can contribute to the nucleation of He clusters at high T. - Abstract: The interaction of a single He atom with edge and screw dislocations in tungsten has been studied using ab initio calculations. It was revealed that He is strongly attracted to the core of both dislocations with the interaction energy of −1.3 and −3.0 eV for screw and edge dislocations, respectively, which corresponds to the detrapping temperature in thermal desorption spectroscopy experiments of about 500 K and 1050 K, respectively. The lowest energy positions for He around the dislocation cores are identified and the atomic structures are rationalized on the basis of elasticity theory considerations. Both types of dislocations exhibit a higher binding energy for He as compared to the He-He binding (known as self-trapping) and are weaker traps as compared to a single vacancy. It is, thus, concluded that the strong attraction to dislocation lines can contribute to the nucleation of He clusters in the temperature range which already excludes He self-trapping.

  3. Experimental and ab initio DFT calculated Raman Spectrum of Sudan I, a Red Dye

    DEFF Research Database (Denmark)

    Kunov-Kruse, Andreas Jonas; Kristensen, Steffen Buus; Liu, Chuan

    2011-01-01

    The red dye Sudan I was investigated by Raman spectroscopy using different excitation wavelengths (1064, 532 and 244 nm). A calculation of the Raman spectrum based on quantum mechanical ab initio density functional theory (DFT) was made using the RB3LYP method with the 3-21G and 6-311+G(d,p) basis...... of the Sudan I molecule was involved in the majority of the vibrations through N N and C–N stretching and various bending modes. Low-intensity bands in the lower wavenumber range (at about 721, 616, 463 and 218 cm−1) were selectively enhanced by the resonance Raman effect when using the 532 nm excitation line....... Comparison was made with other azo dyes in the literature on natural, abundant plant pigments. The results show that there is a possibility in foodstuff analysis to distinguish Sudan I from other dyes by using Raman spectroscopy with more than one laser wavelength for resonance enhancement of the different...

  4. Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

    International Nuclear Information System (INIS)

    Monteseguro, V.; Rodríguez-Hernández, P.; Muñoz, A.

    2015-01-01

    The structural, elastic, and vibrational properties of yttrium aluminum garnet Y 3 Al 5 O 12 are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet is mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y 3 Al 5 O 12 and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa

  5. Characterization of Elastic Properties of Porous Graphene Using an Ab Initio Study

    Directory of Open Access Journals (Sweden)

    Reza Ansari

    2016-12-01

    Full Text Available Importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. The mechanical properties of porous graphene such as its Young’s modulus, Poisson’s ratio and the bulk modulus as the determinative properties are calculated in this paper using ab initio calculations. To accomplish this aim, the density functional theory on the basis of generalized gradient approximation and the Perdew–Burke–Ernzerhof exchange correlation is employed. Density functional theory calculations are used to calculate strain energy of porous graphene with respect to applied strain. Selected numerical results are then presented to study the properties of porous graphene. Comparisons are made between the properties of porous graphene and those of other analogous nanostructures. The results demonstrated lower stiffness of porous graphene than those of graphene and graphyne, and higher stiffness than that of graphdyine and other graphyne families. Unlikely, Poisson’s ratio is observed to be more than that of graphene and also less than that of graphyne. It is further observed that the presence of porosity and also formation of C-H bond in the pore sites is responsible for these discrepancies. Porous graphene is found to behave as the isotropic material.

  6. Ab-initio Computation of the Electronic, transport, and Bulk Properties of Calcium Oxide.

    Science.gov (United States)

    Mbolle, Augustine; Banjara, Dipendra; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

    We report results from ab-initio, self-consistent, local Density approximation (LDA) calculations of electronic and related properties of calcium oxide (CaO) in the rock salt structure. We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. Our calculations are non-relativistic. We implemented the LCAO formalism following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method involves a methodical search for the optimal basis set that yields the absolute minima of the occupied energies, as required by density functional theory (DFT). Our calculated, indirect band gap of 6.91eV, from towards the L point, is in excellent agreement with experimental value of 6.93-7.7eV, at room temperature (RT). We have also calculated the total (DOS) and partial (pDOS) densities of states as well as the bulk modulus. Our calculated bulk modulus is in excellent agreement with experiment. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

  7. Conductance of functionalized nanotubes, graphene and nanowires: from ab initio to mesoscopic physics

    Energy Technology Data Exchange (ETDEWEB)

    Blase, X. [Institut Neel, CNRS/UJF, 25 rue des Martyrs, 38042 Grenoble (France); LPMCN, CNRS/Universite Lyon I, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne (France); Adessi, C. [LPMCN, CNRS/Universite Lyon I, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne (France); Biel, B. [Dpto. Electronica y Tecnologia de Computadores, Universidad de Granada Facultad de Ciencias, Campus de Fuente Nueva, 18071 Granada (Spain); Lopez-Bezanilla, A.; Roche, S. [CEA, Institut of Nanosciences and Cryogenics, INAC/SPSMS/GT, 17 rue des Martyrs, 38054 Grenoble Cedex 9 (France); Fernandez-Serra, M.V. [LPMCN, CNRS/Universite Lyon I, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne (France); Physics and Astronomy department, Stony Brooks University, NY 11794 (United States); Margine, E.R. [LPMCN, CNRS/Universite Lyon I, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne (France); Department of Materials, Oxford University, Oxford OX1 3PH (United Kingdom); Triozon, F. [CEA, LETI-Minatec, 17 rue des Martyrs, 38054 Grenoble Cedex 9 (France)

    2010-12-15

    We review recent theoretical results aiming at understanding the impact of doping and functionalization on the electronic transport properties of nanotubes, nanowires and graphene ribbons. On the basis of ab initio calculations, the conductance of micrometer long tubes or ribbons randomly doped or grafted can be studied, allowing to extract quantities at mesoscopic length scales such as the elastic mean free path and localization length. While the random modification of a 1D conducting channel leads generally to a significant loss of conductance, strategies can be found to either exploit or limitate such a detrimental effect. Spin-filtering in transition metal doped nanotubes, the opening of a mobility gap in graphene ribbons, and the choice of molecules to limitate backscattering in covalently functionalized tubes are examples that will be discussed. Symbolic representation of a nanotube filled with Cobalt atoms or clusters with subsequent optimal spinvalve effect (see text). (Copyright copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. Ab initio ro-vibronic spectroscopy of SiCCl (X{sup ~2}Π)

    Energy Technology Data Exchange (ETDEWEB)

    Brites, Vincent [Université d’Evry Val d’Essonne, Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, LAMBE CNRS UMR 8587, Boulevard F. Mitterrand, 91025 Evry Cedex (France); Mitrushchenkov, Alexander O.; Léonard, Céline, E-mail: celine.leonard@u-pem.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Peterson, Kirk A. [Department of Chemistry, Washington State University, Pullman, Washington 99164 (United States)

    2014-07-21

    The full dimensional potential energy surfaces of the {sup 2}A{sup ′} and {sup 2}A{sup ′′} electronic components of X{sup ~2}Π SiCCl have been computed using the explicitly correlated coupled cluster method, UCCSD(T)-F12b, combined with a composite approach taking into account basis set incompleteness, core-valence correlation, scalar relativity, and higher order excitations. The spin-orbit and dipole moment surfaces have also been computed ab initio. The ro-vibronic energy levels and absorption spectrum at 5 K have been determined from variational calculations. The influence of each correction on the fundamental frequencies is discussed. An assignment is proposed for bands observed in the LIF experiment of Smith et al. [J. Chem. Phys. 117, 6446 (2002)]. The overall agreement between the experimental and calculated ro-vibronic levels is better than 7 cm{sup −1} which is comparable with the 10–20 cm{sup −1} resolution of the emission spectrum.

  9. The role of metallic ions in nano-bio hybrid catalysts from ab initio first principles

    Science.gov (United States)

    Behera, Sushant; Deb, Pritam

    We employ high-accuracy linear-scaling density functional theory calculations with a near-complete basis set and a minimal parameter implicit solvent model, within the self-consistent calculation, on silver ion assimilated on bacteriorhodopsin (bR) at specific binding sites. The geometry optimization indicates the formation of stable active sites at the interface of nano-bio hybrid and density of states reflects the metallic behavior of the active sites. Detailed kinetics of the catalytic reaction is revealed using ab initio electronic structure calculations. We observed that the metal ion incorporated active sites are more efficient in electrolytic splitting of water than pristine sites due to their less value of Gibbs free energy for hydrogen evolution reaction and strong synergistic effect. The volcano plot analysis and free energy diagram are considered to understan hydrogen evolution efficiency. Moreover, the essential role of metallic ion on catalytic efficiency is elucidated. DBT, Government of India, vide Grant No BT/357/NE/TBP/ 2012. DST, GoI for financial support under INSPIRE Fellowship(IF150325).

  10. Ab initio intermolecular potential energy surface and thermophysical properties of hydrogen sulfide.

    Science.gov (United States)

    Hellmann, Robert; Bich, Eckard; Vogel, Eckhard; Vesovic, Velisa

    2011-08-14

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid hydrogen sulfide molecules was determined from high-level quantum-mechanical ab initio computations. A total of 4016 points for 405 different angular orientations of two molecules were calculated utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory and extrapolating the calculated interaction energies to the complete basis set limit. An analytical site-site potential function with eleven sites per hydrogen sulfide molecule was fitted to the interaction energies. The PES has been validated by computing the second pressure virial coefficient, shear viscosity, thermal conductivity and comparing with the available experimental data. The calculated values of volume viscosity were not used to validate the potential as the low accuracy of the available data precluded such an approach. The second pressure virial coefficient was evaluated by means of the Takahashi and Imada approach, while the transport properties, in the dilute limit, were evaluated by utilizing the classical trajectory method. In general, the agreement with the primary experimental data is within the experimental error for temperatures higher than 300 K. For lower temperatures the lack of reliable data indicates that the values of the second pressure virial coefficient and of the transport properties calculated in this work are currently the most accurate estimates for the thermophysical properties of hydrogen sulfide.

  11. Ab initio-based approach to structural change of compound semiconductor surfaces during MBE growth

    Science.gov (United States)

    Ito, Tomonori; Akiyama, Toru; Nakamura, Kohji

    2009-01-01

    Phase diagrams of GaAs and GaN surfaces are systematically investigated by using our ab initio-based approach in conjunction with molecular beam epitaxy (MBE). The phase diagrams are obtained as a function of growth parameters such as temperature and beam equivalent pressure (BEP). The versatility of our approach is exemplified by the phase diagram calculations for GaAs(0 0 1) surfaces, where the stable phases and those phase boundaries are successfully determined as functions of temperature and As 2 and As 4 BEPs. The initial growth processes are clarified by the phase diagram calculations for GaAs(1 1 1)B-(2×2). The calculated results demonstrate that the As-trimer desorption on the GaAs(1 1 1)B-(2×2) with Ga adatoms occurs beyond 500-700 K while the desorption without Ga adatoms does beyond 800-1000 K. This self-surfactant effect induced by Ga adsorption crucially affects the initial growth of GaAs on the GaAs(1 1 1)B-(2×2). Furthermore, the phase diagram calculations for GaN(0 0 0 1) suggests that Ga adsorption or desorption during GaN MBE growth can easily change the pseudo-(1×1) to the (2×2)-Ga via newly found (1×1) and vice versa. On the basis of this finding, the possibility of ghost island formation during MBE growth is discussed.

  12. Crack initiation and propagation on the polymeric material ABS (Acrylonitrile Butadiene Styrene, under ultrasonic fatigue testing

    Directory of Open Access Journals (Sweden)

    G. M. Domínguez Almaraz

    2015-10-01

    Full Text Available Crack initiation and propagation have been investigated on the polymeric material ABS (Acrylonitrile Butadiene Styrene, under ultrasonic fatigue testing. Three controlled actions were implemented in order to carry out fatigue tests at very high frequency on this material of low thermal conductivity, they are: a The applying load was low to limit heat dissipation at the specimen neck section, b The dimensions of testing specimen were small (but fitting the resonance condition, in order to restraint the temperature gradient at the specimen narrow section, c Temperature at the specimen neck section was restrained by immersion in water or oil during ultrasonic fatigue testing. Experimental results are discussed on the basis of thermo-mechanical behaviour: the tail phenomenon at the initial stage of fatigue, initial shear yielding deformation, crazed development on the later stage, plastic strain on the fracture surface and the transition from low to high crack growth rate. In addition, a numerical analysis is developed to evaluate the J integral of energy dissipation and the stress intensity factor K, with the crack length

  13. Ab initio chemical safety assessment: A workflow based on exposure considerations and non-animal methods.

    Science.gov (United States)

    Berggren, Elisabet; White, Andrew; Ouedraogo, Gladys; Paini, Alicia; Richarz, Andrea-Nicole; Bois, Frederic Y; Exner, Thomas; Leite, Sofia; Grunsven, Leo A van; Worth, Andrew; Mahony, Catherine

    2017-11-01

    We describe and illustrate a workflow for chemical safety assessment that completely avoids animal testing. The workflow, which was developed within the SEURAT-1 initiative, is designed to be applicable to cosmetic ingredients as well as to other types of chemicals, e.g. active ingredients in plant protection products, biocides or pharmaceuticals. The aim of this work was to develop a workflow to assess chemical safety without relying on any animal testing, but instead constructing a hypothesis based on existing data, in silico modelling, biokinetic considerations and then by targeted non-animal testing. For illustrative purposes, we consider a hypothetical new ingredient x as a new component in a body lotion formulation. The workflow is divided into tiers in which points of departure are established through in vitro testing and in silico prediction, as the basis for estimating a safe external dose in a repeated use scenario. The workflow includes a series of possible exit (decision) points, with increasing levels of confidence, based on the sequential application of the Threshold of Toxicological (TTC) approach, read-across, followed by an "ab initio" assessment, in which chemical safety is determined entirely by new in vitro testing and in vitro to in vivo extrapolation by means of mathematical modelling. We believe that this workflow could be applied as a tool to inform targeted and toxicologically relevant in vitro testing, where necessary, and to gain confidence in safety decision making without the need for animal testing.

  14. The combined benefits of motorcycle antilock braking systems (ABS) in preventing crashes and reducing crash severity.

    Science.gov (United States)

    Rizzi, Matteo; Kullgren, Anders; Tingvall, Claes

    2016-01-01

    Several studies have reported the benefits of motorcycle antilock braking systems (ABS) in reducing injury crashes, due to improved stability and braking performance. Both aspects may prevent crashes but may also reduce the crash severity when a collision occurs. However, it is still unknown to what extent the reductions in injury crashes with ABS may be due to a combination of these mechanisms. Swedish hospital and police reports (2003-2012) were used. The risk for permanent medical impairment (RPMI) was calculated, showing the risk of at least 1 or 10% permanent medical impairment. In total, 165 crashes involving ABS-equipped motorcycles were compared with 500 crashes with similar motorcycles without ABS. The analysis was performed in 3 steps. First, the reduction in emergency care visits with ABS was calculated using an induced exposure approach. Secondly, the injury mitigating effects of ABS were investigated. The mean RPMI 1+ and RPMI 10+ were analyzed for different crash types. The distributions of impairing injuries (PMI 1+) and severely impairing injuries (PMI 10+) were also analyzed. In the third step, the total reduction of PMI 1+ and PMI 10+ injured motorcyclists was calculated by combining the reductions found in the previous steps. An additional analysis of combined braking systems (CBS) together with ABS was also performed. The results showed that emergency care visits were reduced by 47% with ABS. In the second step, it was found that the mean RPMI 1+ and RPMI 10+ with ABS were 15 and 37% lower, respectively. Finally, the third step showed that the total reductions in terms of crash avoidance and mitigation of PMI 1+ and PMI 10+ injured motorcyclists with ABS were 67 and 55%, respectively. However, PMI 1+ and PMI 10+ leg injuries were not reduced by ABS to the same extent. Indications were found suggesting that the benefits of ABS together with CBS may be greater than ABS alone. This article indicated that motorcycle ABS reduced impairing injuries

  15. Identification of Bacillus thuringiensis Cry1AbMod binding-proteins from Spodoptera frugiperda.

    Science.gov (United States)

    Martínez de Castro, Diana L; García-Gómez, Blanca I; Gómez, Isabel; Bravo, Alejandra; Soberón, Mario

    2017-12-01

    Bacillus thuringiensis Cry toxins are currently used for pest control in transgenic crops but evolution of resistance by the insect pests threatens the use of this technology. The Cry1AbMod toxin was engineered to lack the alpha helix-1 of the parental Cry1Ab toxin and was shown to counter resistance to Cry1Ab and Cry1Ac toxins in different insect species including the fall armyworm Spodoptera frugiperda. In addition, Cry1AbMod showed enhanced toxicity to Cry1Ab-susceptible S. frugiperda populations. To gain insights into the mechanisms of this Cry1AbMod-enhanced toxicity, we isolated the Cry1AbMod toxin binding proteins from S. frugiperda brush border membrane vesicles (BBMV), which were identified by pull-down assay and liquid chromatography-tandem mass spectrometry (LC-MS/MS). The LC-MS/MS results indicated that Cry1AbMod toxin could bind to four classes of aminopeptidase (N1, N3, N4 y N5) and actin, with the highest amino acid sequence coverage acquired for APN 1 and APN4. In addition to these proteins, we found other proteins not previously described as Cry toxin binding proteins. This is the first report that suggests the interaction between Cry1AbMod and APN in S. frugiperda. Copyright © 2017 Elsevier Inc. All rights reserved.

  16. Comparative Study of Electroless Copper Film on Different Self-Assembled Monolayers Modified ABS Substrate

    Directory of Open Access Journals (Sweden)

    Jiushuai Xu

    2014-04-01

    Full Text Available Copper films were grown on (3-Mercaptopropyltrimethoxysilane (MPTMS, (3-Aminopropyltriethoxysilane (APTES and 6-(3-(triethoxysilylpropylamino-1,3,5- triazine-2,4-dithiol monosodium (TES self-assembled monolayers (SAMs modified acrylonitrile-butadiene-styrene (ABS substrate via electroless copper plating. The copper films were examined using scanning electron microscopy (SEM and X-ray diffraction (XRD. Their individual deposition rate and contact angle were also investigated to compare the properties of SAMs and electroless copper films. The results indicated that the formation of copper nuclei on the TES-SAMs modified ABS substrate was faster than those on the MPTMS-SAMs and APTES-SAMs modified ABS substrate. SEM images revealed that the copper film on TES-SAM modified ABS substrate was smooth and uniform, and the density of copper nuclei was much higher. Compared with that of TES-SAMs modified resin, the coverage of copper nuclei on MPTMS and APTES modified ABS substrate was very limited and the copper particle size was too big. The adhesion property test demonstrated that all the SAMs enhanced the interfacial interaction between copper plating and ABS substrate. XRD analysis showed that the copper film deposited on SAM-modified ABS substrate had a structure with Cu(111 preferred orientation, and the copper film deposited on TES-SAMs modified ABS substrate is better than that deposited on MPTMS-SAMs or APTES-SAMs modified ABS resins in electromigrtion resistance.

  17. Development of Anti-lock Braking System (ABS) for Vehicles Braking

    Science.gov (United States)

    Minh, Vu Trieu; Oamen, Godwin; Vassiljeva, Kristina; Teder, Leo

    2016-11-01

    This paper develops a real laboratory of anti-lock braking system (ABS) for vehicle and conducts real experiments to verify the ability of this ABS to prevent the vehicle wheel from being locked while braking. Two controllers of PID and fuzzy logic are tested for analysis and comparison. This ABS laboratory is designed for bachelor and master students to simulate and analyze performances of ABS with different control techniques on various roads and load conditions. This paper provides educational theories and practices on the design of control for system dynamics.

  18. Initial Chemical Events in CL-20 Under Extreme Conditions: An Ab Initio Molecular Dynamics Study

    National Research Council Canada - National Science Library

    Isaev, Olexandr; Kholod, Yana; Gorb, Leonid; Qasim, Mohammad; Fredrickson, Herb; Leszczynski, Jerzy

    2006-01-01

    .... In the present study molecular structure, electrostatic potential, vibrational spectrum and dynamics of thermal decomposition of CL-20 have been investigated by static and dynamic methods of ab...

  19. Effects of 4WD and ABS of safe driving on slippery roads; Tei {mu} ji ni okeru 4WD to ABS no koka to unten sosa hoho

    Energy Technology Data Exchange (ETDEWEB)

    Kojima, Y [National Research Inst. of Police Science, Tokyo (Japan); Takigami, K; Asano, K [Japan Safe Driving Center, Tokyo (Japan); Nagai, M [Tokyo University of Agriculture and Technology, Tokyo (Japan)

    1997-10-01

    Effects of 4WD and ABS on safe driving were examined by brake, obstacle avoidance, acceleration, cornering and lane-changing tests on slippery road. The braking operations, used in these tests, are full, intermitted and modulated brakings. As the results of discussion, the major findings are (1) ABS is effective to shorten the stopping distance and to increase the ability of obstacle avoidance in many cases, (2) `Modulated Braking (without wheel locks)` has the same function as ABS, and (3) 4WD is effective to increase the stability while accelerating, cornering and lane-changing. 5 refs., 6 figs.

  20. The Conformational Landscape of L-Threonine Matrix Isolation Infrared and {AB-INITIO Studies

    Science.gov (United States)

    Dubey, Pankaj; Mukhopadhyay, Anamika; Viswanathan, K. S.

    2017-06-01

    Amino acids, containing hydroxy side chains such as L-threonine and tyrosine play an important role in molecular recognition, such as in the docking of propofol, which is a commonly used anaesthetic. A rich conformational landscape of these amino acids makes them interesting candidates in the study of intra and intermolecular interactions. In this work, the conformational landscape of L-threonine was studied, as it can be expected to serve as a basis for understanding structure and functions of polypeptides and other biomolecules. The matrix isolation technique (MI) coupled with a high temperature effusive molecular beam (EMB) nozzle was used to trap conformers of amino acid, which were then characterized using FTIR spectroscopy. The usefulness of MI-EMB-FTIR spectroscopy is that it can trap structures corresponding to the local minima along with the global minimum and hence allows for a better exploration of the potential energy surface. A major challenge in conformational analysis of amino acids using matrix isolation FTIR arises from its non-volatile nature. A home built heating system which was mounted close to the cryotip, was used to evaporate the non-volatile amino acids. Our infrared spectra show that three conformations were trapped in the matrix. Experimental results were supported by {ab-initio calculations performed using the CCSD(T), MP2 and M06-2X methods together with 6-311++G(d,p) and aug/cc-pVDZ basis sets. The side chains of the amino acids appeared to have an influence on the preferential stabilisation of a particular backbone structure of amino acids. Factors such as entropy, anomeric effect and intramolecular H-bonding were also found to play an important role in determining conformal preferences, which will be discussed.