NBI Calculations for the TJ-II Experimental discharges

International Nuclear Information System (INIS)

Guasp, J.; Fuentes, C.; Liniers, M.

2004-01-01

Calculations for NBI losses, absorption and power deposition radial profiles, corresponding to the experimental TJ-II campaigns 2003-2004, have been fitted to simple functionals in order to allow a fast approximative evaluation for any given density. The average difference between the calculations for the individual discharges using the experimental density and temperature radial profiles and the fit predictions are between 10 and 15% and the behaviour with density is the expected one: nonotonic decrease of shine through losses and increase of absorption with incipient saturation for high densities. The fast ion birth radial profile narrows initially at low densities but later starts to widen, although, for the average line density range analysed (0.51 a 4.1x10''13 cm''-3), never are wide enough to induce an increase of direct orbit losses neither to produce hollow radial profiles. The power absorption radial profile widens nonotonically. There exist Fortran subroutines, available at the three CIEMAT computers, allowing the fast approximative evaluation of all these values. (Author) 8 refs

EMPIRE-II statistical model code for nuclear reaction calculations

Energy Technology Data Exchange (ETDEWEB)

Herman, M [International Atomic Energy Agency, Vienna (Austria)

2001-12-15

EMPIRE II is a nuclear reaction code, comprising various nuclear models, and designed for calculations in the broad range of energies and incident particles. A projectile can be any nucleon or Heavy Ion. The energy range starts just above the resonance region, in the case of neutron projectile, and extends up to few hundreds of MeV for Heavy Ion induced reactions. The code accounts for the major nuclear reaction mechanisms, such as optical model (SCATB), Multistep Direct (ORION + TRISTAN), NVWY Multistep Compound, and the full featured Hauser-Feshbach model. Heavy Ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers (BARFIT), moments of inertia (MOMFIT), and {gamma}-ray strength functions. Effects of the dynamic deformation of a fast rotating nucleus can be taken into account in the calculations. The results can be converted into the ENDF-VI format using the accompanying code EMPEND. The package contains the full EXFOR library of experimental data. Relevant EXFOR entries are automatically retrieved during the calculations. Plots comparing experimental results with the calculated ones can be produced using X4TOC4 and PLOTC4 codes linked to the rest of the system through bash-shell (UNIX) scripts. The graphic user interface written in Tcl/Tk is provided. (author)

Explaining dark matter and neutrino mass in the light of TYPE-II seesaw model

Science.gov (United States)

Biswas, Anirban; Shaw, Avirup

2018-02-01

With the motivation of simultaneously explaining dark matter and neutrino masses, mixing angles, we have invoked the Type-II seesaw model extended by an extra SU(2) doublet Φ. Moreover, we have imposed a Z2 parity on Φ which remains unbroken as the vacuum expectation value of Φ is zero. Consequently, the lightest neutral component of Φ becomes naturally stable and can be a viable dark matter candidate. On the other hand, light Majorana masses for neutrinos have been generated following usual Type-II seesaw mechanism. Further in this framework, for the first time we have derived the full set of vacuum stability and unitarity conditions, which must be satisfied to obtain a stable vacuum as well as to preserve the unitarity of the model respectively. Thereafter, we have performed extensive phenomenological studies of both dark matter and neutrino sectors considering all possible theoretical and current experimental constraints. Finally, we have also discussed a qualitative collider signatures of dark matter and associated odd particles at the 13 TeV Large Hadron Collider.

Synthesis, crystal structure of and DFT calculations on bisglycinato-bis[p-(hydroxymethylpyridine]nickel(II

Directory of Open Access Journals (Sweden)

FANG FANG JIAN

2010-09-01

Full Text Available The main aim of this study was to investigate the relationship between mIn tA new Ni(II complex of bisglycinato-bis[p-(hydroxylmethylpy-ridine] was synthesized and characterized by elemental analysis, IR, UV–Vis spectroscopy and X-ray single crystal diffraction analysis. The thermal stability of the title complex was also determined. The complex adopts a distorted octahedral geometry and possesses inversion symmetry with the Ni(II ion as the center of inversion. Density function theory (DFT calculations of the structure, electronic absorption spectra, electron structure and natural population analysis (NPA at the B3LYP/LANL2DZ level of theory were performed. The predicted geometric parameters and electronic spectra were compared with the experimental values and they supported each other. The NPA results indicate that the electronic transitions were mainly derived from the contribution of an intra-ligand (IL transition, a ligand-to-metal charge transfer (LMCT transition and a d-d transition. The electron structure calculations suggest that the central Ni(II ion uses its 4s and 3d orbitals to form covalent bonds with coordinated N and O atoms. The calculated bond orders are also consistent with the thermal decomposition results. Based on vibrational analysis, the thermodynamic properties of the title complex were predicted and the correlative equations between these thermodynamic properties and temperature are also reported.

Multi-instantons and exact results II: specific cases, higher-order effects, and numerical calculations

International Nuclear Information System (INIS)

Zinn-Justin, Jean; Jentschura, Ulrich D.

2004-01-01

In this second part of the treatment of instantons in quantum mechanics, the focus is on specific calculations related to a number of quantum mechanical potentials with degenerate minima. We calculate the leading multi-instanton contributions to the partition function, using the formalism introduced in the first part of the treatise [Ann. Phys. (N. Y.) (previous issue) (2004)]. The following potentials are considered: (i) asymmetric potentials with degenerate minima, (ii) the periodic cosine potential, (iii) anharmonic oscillators with radial symmetry, and (iv) a specific potential which bears an analogy with the Fokker-Planck equation. The latter potential has the peculiar property that the perturbation series for the ground-state energy vanishes to all orders and is thus formally convergent (the ground-state energy, however, is non-zero and positive). For the potentials (ii), (iii), and (iv), we calculate the perturbative B-function as well as the instanton A-function to fourth order in g. We also consider the double-well potential in detail, and present some higher-order analytic as well as numerical calculations to verify explicitly the related conjectures up to the order of three instantons. Strategies analogous to those outlined here could result in new conjectures for problems where our present understanding is more limited

Computer code PRECIP-II for the calculation of Zr-steam reaction

International Nuclear Information System (INIS)

Suzuki, Motoye; Kawasaki, Satoru; Furuta, Teruo

1978-06-01

The computer code PRECIP-II developed, a modification of S.Malang's SIMTRAN-I, is to calculate Zr-Steam reaction under LOCA conditions. Improved are the following: 1. treatment of boundary conditions at alpha/beta phase interface during temperature decrease. 2. method of time-mesh control. 3. number of input-controllable parameters, and output format. These improvements made possible physically reasonable calculations for an increased number of temperature history patterns, including the cladding temperature excursion assumed during LOCA. Calculations were made along various transient temperature histories, with the parameters so modified as to enable fitting of numerical results of weight gain, oxide thickness and alpha phase thickness in isothermal reactions to the experimental data. Then the computed results were compared with the corresponding experimental values, which revealed that most of the differences lie within +-10%. Slow cooling effect on ductility change of Zircaloy-4 was investigated with some of the oxidized specimens by a ring compression test; the effect is only slight. (auth.)

The calculation of hydrostatic pressures in SIMMER-II and the problem of connected tubes

International Nuclear Information System (INIS)

Schmuck, P.; Kleinheins, S.

1986-03-01

Some SIMMER-II calculations had shown that the hydrostatic equilibrium in connected tubes had not been simulated correctly under certain conditions. The present report documents the results of the investigations, which had been performed to understand these inconsistencies. The reasons are presented in analytical form and possibilities to avoid the mistakes or to keep their consequences as small as possible are given. For the verification of the analytical results some SIMMER-II, version 9 have been performed and their results are presented

Computer augumented modelling studies of Pb(II, Cd(II, Hg(II, Co(II, Ni(II, Cu(II and Zn(II complexes of L-glutamic acid in 1,2-propanediol–water mixtures

Directory of Open Access Journals (Sweden)

MAHESWARA RAO VEGI

2008-12-01

Full Text Available Chemical speciation of Pb(II, Cd(II, Hg(II, Co(II, Ni(II, Cu(II and Zn(II complexes of L-glutamic acid was studied at 303 K in 0–60 vol. % 1,2-propanediol–water mixtures, whereby the ionic strength was maintained at 0.16 mol dm-3. The active forms of the ligand are LH3+, LH2 and LH–. The predominant detected species were ML, ML2, MLH, ML2H and ML2H2. The trend of the variation in the stability constants with changing dielectric constant of the medium is explained based on the cation stabilizing nature of the co-solvents, specific solvent–water interactions, charge dispersion and specific interactions of the co-solvent with the solute. The effect of systematic errors in the concentrations of the substances on the stability constants is in the order alkali > > acid > ligand > metal. The bioavailability and transportation of metals are explained based on distribution diagrams and stability constants.

Macrocyclic receptor showing extremely high Sr(II)/Ca(II) and Pb(II)/Ca(II) selectivities with potential application in chelation treatment of metal intoxication.

Science.gov (United States)

Ferreirós-Martínez, Raquel; Esteban-Gómez, David; Tóth, Éva; de Blas, Andrés; Platas-Iglesias, Carlos; Rodríguez-Blas, Teresa

2011-04-18

Herein we report a detailed investigation of the complexation properties of the macrocyclic decadentate receptor N,N'-Bis[(6-carboxy-2-pyridil)methyl]-4,13-diaza-18-crown-6 (H(2)bp18c6) toward different divalent metal ions [Zn(II), Cd(II), Pb(II), Sr(II), and Ca(II)] in aqueous solution. We have found that this ligand is especially suited for the complexation of large metal ions such as Sr(II) and Pb(II), which results in very high Pb(II)/Ca(II) and Pb(II)/Zn(II) selectivities (in fact, higher than those found for ligands widely used for the treatment of lead poisoning such as ethylenediaminetetraacetic acid (edta)), as well as in the highest Sr(II)/Ca(II) selectivity reported so far. These results have been rationalized on the basis of the structure of the complexes. X-ray crystal diffraction, (1)H and (13)C NMR spectroscopy, as well as theoretical calculations at the density functional theory (B3LYP) level have been performed. Our results indicate that for large metal ions such as Pb(II) and Sr(II) the most stable conformation is Δ(δλδ)(δλδ), while for Ca(II) our calculations predict the Δ(λδλ)(λδλ) form being the most stable one. The selectivity that bp18c6(2-) shows for Sr(II) over Ca(II) can be attributed to a better fit between the large Sr(II) ions and the relatively large crown fragment of the ligand. The X-ray crystal structure of the Pb(II) complex shows that the Δ(δλδ)(δλδ) conformation observed in solution is also maintained in the solid state. The Pb(II) ion is endocyclically coordinated, being directly bound to the 10 donor atoms of the ligand. The bond distances to the donor atoms of the pendant arms (2.55-2.60 Å) are substantially shorter than those between the metal ion and the donor atoms of the crown moiety (2.92-3.04 Å). This is a typical situation observed for the so-called hemidirected compounds, in which the Pb(II) lone pair is stereochemically active. The X-ray structures of the Zn(II) and Cd(II) complexes show that

Calculated Resonance Line Profiles of [Mg II], [C II], and [Si IV] in the Solar Atmosphere

Science.gov (United States)

Avrett, E.; Landi, E.; McKillop, S.

2013-12-01

NASA's Interface Region Imaging Spectrograph space mission, launched 2013 June 27, is intended to study the structure of the solar chromosphere and the transition region between the chromosphere and corona. The spectral lines to be observed include the Mg II k line at 2796.5 Å, the C II 1334.5 Å line, and the Si IV line at 1393.8 Å, which are formed in the middle chromosphere, the upper chromosphere, and the lower transition region, respectively. Here we calculate the profiles of these lines from four models of the solar atmosphere, intended to represent the faint and mean internetwork, a network lane, and bright network. We show how the profiles change from the center of the solar disk toward the limb of the Sun and in response to outflows and inflows. These results are intended to cover the range of expected quiet-Sun observations and assist in their interpretation. We expect that the observations will lead to improvements in the models, which can then be used to estimate the required non-radiative heating in the different regions.

Calculated resonance line profiles of [Mg II], [C II], and [Si IV] in the solar atmosphere

International Nuclear Information System (INIS)

Avrett, E.; McKillop, S.; Landi, E.

2013-01-01

NASA's Interface Region Imaging Spectrograph space mission, launched 2013 June 27, is intended to study the structure of the solar chromosphere and the transition region between the chromosphere and corona. The spectral lines to be observed include the Mg II k line at 2796.5 Å, the C II 1334.5 Å line, and the Si IV line at 1393.8 Å, which are formed in the middle chromosphere, the upper chromosphere, and the lower transition region, respectively. Here we calculate the profiles of these lines from four models of the solar atmosphere, intended to represent the faint and mean internetwork, a network lane, and bright network. We show how the profiles change from the center of the solar disk toward the limb of the Sun and in response to outflows and inflows. These results are intended to cover the range of expected quiet-Sun observations and assist in their interpretation. We expect that the observations will lead to improvements in the models, which can then be used to estimate the required non-radiative heating in the different regions.

Asymmetries of the solar Ca II lines

International Nuclear Information System (INIS)

Heasley, J.N.

1975-01-01

A theoretical study of the influence of propagating acoustic pulses in the solar chromosphere upon the line profiles of the Ca II resonance and infrared triplet lines has been made. The major objective has been to explain the observed asymmetries seen in the cores of the H and K lines and to predict the temporal behavior of the infrared lines caused by passing acoustic or shock pulses. The velocities in the pulses, calculated from weak shock theory, have been included consistently in the non-LTE calculations. The results of the calculations show that these lines are very sensitive to perturbations in the background atmosphere caused by the pulses. Only minor changes in the line shapes result from including the velocities consistently in the line source function calculations. The qualitative changes in the line profiles vary markedly with the strength of the shock pulses. The observed differences in the K line profiles seen on the quiet Sun can be explained in terms of a spectrum of pulses with different wavelengths and initial amplitudes in the photosphere. (Auth.)

Calculation of neutron fluxes in biological shield of the TRIGA Mark II reactor

International Nuclear Information System (INIS)

Bozic, M.; Zagar, T.; Ravnik, M.

2001-01-01

The complete calculation of neutron fluxes in biological shield and verification with experimental results is presented. Calculated results are obtained with TORT code (TORT-Three Dimensional Oak Ridge Discrete Ordinates Neutron/Photon Transport Code). Experimental results used for comparison are available from irradiation experiment with selected type of concrete and other materials in irradiation channel 4 in TRIGA Mark II reactor. These experimental results were used as a benchmark. Homogeneous type of problem (without inserted irradiation channel) and problem with asymmetry (inserted beam port 4, filled with different materials) were of interest for neutron flux calculation. Deviation from material data set up as original parameters is also considered (first of all presence of water in concrete and density of concrete) for type of concrete in biological shield and for selected type of concrete in irradiation channel. BUGLE-96 (47 neutron energy groups) library is used. Excellent agreement between calculated and experimental results for reaction rate is received.(author)

Synthesis, crystal structure and DFT calculations of a new Hg (II) metal-organic polymer

Czech Academy of Sciences Publication Activity Database

Mirtamizdoust, B.; Roodsari, M.S.; Shaabani, B.; Dušek, Michal; Fejfarová, Karla

2016-01-01

Roč. 15, č. 3 (2016), s. 257-266 ISSN 1024-1221 Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : mercury (II) iodide * coordination polymer * square planar * tetrahedral geometry * density functional calculation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.565, year: 2016

Internal radiation dose calculations with the INREM II computer code

International Nuclear Information System (INIS)

Dunning, D.E. Jr.; Killough, G.G.

1978-01-01

A computer code, INREM II, was developed to calculate the internal radiation dose equivalent to organs of man which results from the intake of a radionuclide by inhalation or ingestion. Deposition and removal of radioactivity from the respiratory tract is represented by the Internal Commission on Radiological Protection Task Group Lung Model. A four-segment catenary model of the gastrointestinal tract is used to estimate movement of radioactive material that is ingested, or swallowed after being cleared from the respiratory tract. Retention of radioactivity in other organs is specified by linear combinations of decaying exponential functions. The formation and decay of radioactive daughters is treated explicitly, with each radionuclide in the decay chain having its own uptake and retention parameters, as supplied by the user. The dose equivalent to a target organ is computed as the sum of contributions from each source organ in which radioactivity is assumed to be situated. This calculation utilizes a matrix of dosimetric S-factors (rem/μCi-day) supplied by the user for the particular choice of source and target organs. Output permits the evaluation of components of dose from cross-irradiations when penetrating radiations are present. INREM II has been utilized with current radioactive decay data and metabolic models to produce extensive tabulations of dose conversion factors for a reference adult for approximately 150 radionuclides of interest in environmental assessments of light-water-reactor fuel cycles. These dose conversion factors represent the 50-year dose commitment per microcurie intake of a given radionuclide for 22target organs including contributions from specified source organs and surplus activity in the rest of the body. These tabulations are particularly significant in their consistent use of contemporary models and data and in the detail of documentation

Dynamical Simulation of Recycling and Particle Fueling in TJ-II Plasmas

International Nuclear Information System (INIS)

Lopez-Bruna, D.; Ferreira, J. A.; Tabares, F. L.; Castejon, F.; Guasp, J.

2007-01-01

With the aim of improving the calculation tools for transport analysis in TJ-II plasmas, in this work we analyze the simplified model for a kinetic equation that ASTRA uses to calculate the neutral particle distribution in the plasma. Next, we act on the boundary conditions for this kinetic equation (particularly on the neutral density in the plasma boundary) so we can simulate the recycling conditions for the TJ-II in a simple way. With the resulting transport models we can easily analyze the sensibility of these plasmas to the cold gas puffing depending on the recycling conditions. These transport models evidence the problem of density control in the TJ-II. Likewise, we estimate the importance of recycling in the plasmas heated by energetic neutral beam injection. The experimentally observed increments in density when the energetic neutrals are injected would respond, according to the calculations here presented, to a large increment of the neutrals influx that cannot be explained by the beam itself. (Author) 22 refs

Dynamical Simulation of Recycling and Particle Fueling in TJ-II Plasmas; Simulacion Dinamica del Reciclado y de la Inyeccion de Particulas en los Plasmas del TJ-II

Energy Technology Data Exchange (ETDEWEB)

Lopez-Bruna, D; Ferreira, J A; Tabares, F L; Castejon, F; Guasp, J

2007-07-20

With the aim of improving the calculation tools for transport analysis in TJ-II plasmas, in this work we analyze the simplified model for a kinetic equation that ASTRA uses to calculate the neutral particle distribution in the plasma. Next, we act on the boundary conditions for this kinetic equation (particularly on the neutral density in the plasma boundary) so we can simulate the recycling conditions for the TJ-II in a simple way. With the resulting transport models we can easily analyze the sensibility of these plasmas to the cold gas puffing depending on the recycling conditions. These transport models evidence the problem of density control in the TJ-II. Likewise, we estimate the importance of recycling in the plasmas heated by energetic neutral beam injection. The experimentally observed increments in density when the energetic neutrals are injected would respond, according to the calculations here presented, to a large increment of the neutrals influx that cannot be explained by the beam itself. (Author) 22 refs.

Fuel penetration of intersubassembly gaps in LMFBRs: a calculational method with the SIMMER-II code

International Nuclear Information System (INIS)

DeVault, G.P.

1983-01-01

Early fuel removal from the active core of a liquid-metal-cooled fast breeder reactor (LMFBR) undergoing a core-disruptive accident may reduce the potential for large energetics resulting from recriticalities. A possible avenue for early fuel removal in heterogeneous core LMFBRs is the failure of duct walls in disrupted driver subassemblies followed by fuel penetration into the gaps between blanket subassemblies. The SIMMER-II code was modified to simulate flow between subassembly gaps. Calculations with the modified SIMMER-II code indicate the capabilities of the method and the potential for fuel mass reduction in the active core

Safety analysis calculations for a mixed and full FLIP core in a TRIGA Mark II

International Nuclear Information System (INIS)

Ringle, John C.; Hornyik, K.; Robinson, A.H.; Anderson, T.V.; Johnson, A.G.

1976-01-01

The Oregon State TRIGA Reactor will be reloading with FLIP fuel in August 1976. As we are the first Mark II TRIGA with a circular grid pattern and graphite reflector to utilize FLIP fuel, the safety analysis calculations performed at other facilities using FLIP were only of limited use to us. A multigroup, multiregion, one-dimensional diffusion theory code was used to calculate power densities in six different operational cores - mixed to full FLIP. Pulsing characteristics were obtained from a computer code based on point kinetics, with adiabatic heating of the fuel, linear temperature dependence of the specific heat, and prompt fuel temperature feedback coefficient. The results of all pertinent calculations will be presented. (author)

Adducts of nitrogenous ligands with rhodium(II) tetracarboxylates and tetraformamidinate: NMR spectroscopy and density functional theory calculations.

Science.gov (United States)

Cmoch, Piotr; Głaszczka, Rafał; Jaźwiński, Jarosław; Kamieński, Bohdan; Senkara, Elżbieta

2014-03-01

Complexation of tetrakis(μ2-N,N'-diphenylformamidinato-N,N')-di-rhodium(II) with ligands containing nitrile, isonitrile, amine, hydroxyl, sulfhydryl, isocyanate, and isothiocyanate functional groups has been studied in liquid and solid phases using (1)H, (13)C and (15)N NMR, (13)C and (15)N cross polarisation-magic angle spinning NMR, and absorption spectroscopy in the visible range. The complexation was monitored using various NMR physicochemical parameters, such as chemical shifts, longitudinal relaxation times T1 , and NOE enhancements. Rhodium(II) tetraformamidinate selectively bonded only unbranched amine (propan-1-amine), pentanenitrile, and (1-isocyanoethyl)benzene. No complexation occurred in the case of ligands having hydroxyl, sulfhydryl, isocyanate, and isothiocyanate functional groups, and more expanded amine molecules such as butan-2-amine and 1-azabicyclo[2.2.2]octane. Such features were opposite to those observed in rhodium(II) tetracarboxylates, forming adducts with all kind of ligands. Special attention was focused on the analysis of Δδ parameters, defined as a chemical shift difference between signal in adduct and corresponding signal in free ligand. In the case of (1)H NMR, Δδ values were either negative in adducts of rhodium(II) tetraformamidinate or positive in adducts of rhodium(II) tetracarboxylates. Experimental findings were supported by density functional theory molecular modelling and gauge independent atomic orbitals chemical shift calculations. The calculation of chemical shifts combined with scaling procedure allowed to reproduce qualitatively Δδ parameters. Copyright © 2013 John Wiley & Sons, Ltd.

Rate maximum calculation of Dpa in CNA-II pressure vessel

International Nuclear Information System (INIS)

Mascitti, J. A

2012-01-01

The maximum dpa rate was calculated for the reactor in the following state: fresh fuel, no Xenon, a Boron concentration of 15.3 ppm, critical state, its control rods in the criticality position, hot, at full power (2160 MW). It was determined that the maximum dpa rate under such conditions is 3.54(2)x10 12 s -1 and it is located in the positions corresponding to θ=210 o in the azimuthal direction, and z=20 cm and -60 cm respectively in the axial direction, considering the calculation mesh centered at half height of the fuel element (FE) active length. The dpa rate spectrum was determined as well as the contribution to it for 4 energy groups: a thermal group, two epithermal groups and a fast one. The maximum dpa rate considering the photo-neutrons production from (γ, n) reaction in the heavy water of coolant and moderator was 3.93(4)x10 12 s -1 that is 11% greater than the obtained without photo-neutrons. This verified significant difference between both cases, suggest that photo-neutrons in large heavy water reactors such as CNA-II should not be ignored. The maximum DPA rate in the first mm of the reactor pressure vessel was calculated too and it was obtained a value of 4.22(6)x10 12 s -1 . It should be added that the calculation was carried out with the reactor complete accurate model, with no approximations in spatial or energy variables. Each value has, between parentheses, a percentage relative error representing the statistical uncertainty due to the probabilistic Monte Carlo method used to estimate it. More representative values may be obtained with this method if equilibrium burn-up distribution is used (author)

Synthesis, characterization, DFT calculations and antibacterial activity of palladium(II) cyanide complexes with thioamides

Science.gov (United States)

Ahmad, Saeed; Nadeem, Shafqat; Anwar, Aneela; Hameed, Abdul; Tirmizi, Syed Ahmed; Zierkiewicz, Wiktor; Abbas, Azhar; Isab, Anvarhusein A.; Alotaibi, Mshari A.

2017-08-01

Palladium(II) cyanide complexes of thioamides (or thiones) having the general formula PdL2(CN)2, where L = Thiourea (Tu), Methylthiourea (Metu), N,N‧-Dimethylthiourea (Dmtu), Tetramethylthiourea (Tmtu), 2-Mercaptopyridine (Mpy) and 2-Mercaptopyrimidine (Mpm) were prepared by reacting K2[PdCl4] with potassium cyanide and thioamides in the molar ratio of 1:2:2. The complexes were characterized by elemental analysis, thermal and spectroscopic methods (IR, 1H and 13C NMR). The structures of three of the complexes were predicted by DFT calculations. The appearance of a band around 2100 cm-1 in IR and resonances around 120-130 ppm in the 13C NMR spectra indicated the coordination of cyanide to palladium(II). More than one resonances were observed for CN- carbon atoms in 13C NMR indicating the existence of equilibrium between different species in solution. DFT calculations revealed that in the case of the palladium(II) complex of Tmtu, the ionic dinuclear [Pd(Tmtu)4][Pd(CN)4] form was more stable than the dimer of mononuclear complex [Pd(Tmtu)2(CN)2] by 0.91 kcal mol-1, while for the complexes of Tu or Mpy ligands, the nonionic [Pd(L)2(CN)2] forms were more stable than the corresponding [Pd(L)4][Pd(CN)4] complexes by 1.26 and 6.49 kcal mol-1 for L = Tu and Mpy, respectively. The complexes were screened for antibacterial effects and some of them showed significant activities against both gram positive as well as gram negative bacteria.

Be I and Be II spectroscopy in divertor plasma relevant conditions

Science.gov (United States)

Nishijima, D.; Doerner, R. P.; Seraydarian, R. P.

2013-07-01

Intensity ratios of various Be I and Be II lines measured in Be-seeded D and He plasmas in the PISCES-B linear divertor plasma simulator are compared with the corresponding ratios of the photon emissivity coefficient, PEC, calculated by ADAS. Agreement of measured intensity ratios with calculated PEC ratios is satisfactory within a factor of ˜2 for both Be I and Be II. It is proposed that a Be I line ratio of 234.8 nm/265.0 nm and a Be II line ratio of 467.3 nm/313.1 nm can be used to estimate the electron temperature, while a 265.0 nm/332.1 nm Be I line ratio is sensitive to the electron density. Further, S/XB values of a Be I line at 457.3 nm were experimentally determined from a ratio of the sputtered Be flux to the emission intensity. Measured values are systematically lower than calculated ADAS values, which may be explained by the increased sputtering yield of redeposited Be atoms.

Be I and Be II spectroscopy in divertor plasma relevant conditions

Energy Technology Data Exchange (ETDEWEB)

Nishijima, D., E-mail: dnishijima@ferp.ucsd.edu [Center for Energy Research, University of California at San Diego, 9500 Gilman Dr., La Jolla, CA 92093-0417 (United States); Doerner, R.P.; Seraydarian, R.P. [Center for Energy Research, University of California at San Diego, 9500 Gilman Dr., La Jolla, CA 92093-0417 (United States)

2013-07-15

Intensity ratios of various Be I and Be II lines measured in Be-seeded D and He plasmas in the PISCES-B linear divertor plasma simulator are compared with the corresponding ratios of the photon emissivity coefficient, PEC, calculated by ADAS. Agreement of measured intensity ratios with calculated PEC ratios is satisfactory within a factor of ∼2 for both Be I and Be II. It is proposed that a Be I line ratio of 234.8 nm/265.0 nm and a Be II line ratio of 467.3 nm/313.1 nm can be used to estimate the electron temperature, while a 265.0 nm/332.1 nm Be I line ratio is sensitive to the electron density. Further, S/XB values of a Be I line at 457.3 nm were experimentally determined from a ratio of the sputtered Be flux to the emission intensity. Measured values are systematically lower than calculated ADAS values, which may be explained by the increased sputtering yield of redeposited Be atoms.

Technical manual for calculating cooling pond performance

International Nuclear Information System (INIS)

Krstulovich, S.F.

1988-01-01

This manual is produced in response to a growing number of requests for a technical aid to explain methods for simulating cooling pond performance. As such, it is a compilation of reports, charts and graphs developed through the years for use in analyzing situations. Section II contains a report summarizing the factors affecting cooling pond performance and lists statistical parameters used in developing performance simulations. Section III contains the graphs of simulated cooling pond performance on an hourly basis for various combinations of criteria (wind, solar, depth, air temperature and humidity) developed from the report in Section II. Section IV contains correspondence describing how to develop further data from the graphs in Section III, as well as mathematical models for the system of performance calculation. Section V contains the formulas used to simulate cooling pond performances in a cascade arrangement, such as the Fermilab Main Ring ponds. Section VI contains the calculations currently in use to evaluate the Main Ring pond performance based on current flows and Watts loadings. Section VII contains the overall site drawing of the Main Ring cooling ponds with thermal analysis and physical data

Study of the structure and chemical bonding of crystalline Ge_4Sb_2Te_7 using first principle calculations

International Nuclear Information System (INIS)

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

2016-01-01

The atomic arrangements and chemical bonding of stable Ge_4Sb_2Te_7 (GeTe rich), a phase-change material, have been investigated by means of ab initio total energy calculations. To study the atomic arrangement, GeTe block is considered into -TeSbTeSbTe- block and -Te-Te- layer in the stacking I and II respectively. The stacking I is energetically more stable than the stacking II. The reason for more stability of the stacking I has been explained. The chemical bonding has been studied with the electronic charge density distribution around the atomic bonds. The quantity of electronic charge loosed or gained by atoms has been calculated using the Bader charge analysis. The metallic character has been studied using band structures calculations. The band gap for the stacking I and II is 0.463 and 0.219 eV respectively.

NBI Calculations for the TJ-II Experimental Discharges

International Nuclear Information System (INIS)

Guasp, J.; Fuentes, C.; Liniers, M.

2005-01-01

The density and electron temperature radial profiles, corresponding to the experimental TJ-II campaigns 2003-2004, with NBI, have been fitted to simple functionals in order to allow a fast approximative evaluation for any given density and injected power... The fits have been calculated, separately, for the four possibilities: ECRH and NBI Phases as well as On and Off Axis ECRH injection. The average difference between the experimental profiles for the individual discharges and the fit predictions are around 8% for the density and 10% for the temperature. The behaviour of the predicted profiles with average line density and injected power has been analysed. The central electron temperature decreases monotonically with increasing density and the ECRH phase On Axis central value is clearly higher than the Off axis one. The radial density profiles narrow with increasing density and the NBI On axis case is clearly wider than de Off one. The electron temperature profile widens slightly with increasing density and the width of the On Axix case is lesser than for the Off case in all phases. There exist Fortran subroutines, available at the three CIEMAT computers, allowing the fast approximative evaluation of all these profiles. (Author) 8 refs

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

Directory of Open Access Journals (Sweden)

Karina Kapusta

2015-10-01

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

Classification of criticality calculations with correlation coefficient method and its application to OECD/NEA burnup credit benchmarks phase III-A and II-A

International Nuclear Information System (INIS)

Okuno, Hiroshi

2003-01-01

A method for classifying benchmark results of criticality calculations according to similarity was proposed in this paper. After formulation of the method utilizing correlation coefficients, it was applied to burnup credit criticality benchmarks Phase III-A and II-A, which were conducted by the Expert Group on Burnup Credit Criticality Safety under auspices of the Nuclear Energy Agency of the Organisation for Economic Cooperation and Development (OECD/NEA). Phase III-A benchmark was a series of criticality calculations for irradiated Boiling Water Reactor (BWR) fuel assemblies, whereas Phase II-A benchmark was a suite of criticality calculations for irradiated Pressurized Water Reactor (PWR) fuel pins. These benchmark problems and their results were summarized. The correlation coefficients were calculated and sets of benchmark calculation results were classified according to the criterion that the values of the correlation coefficients were no less than 0.15 for Phase III-A and 0.10 for Phase II-A benchmarks. When a couple of benchmark calculation results belonged to the same group, one calculation result was found predictable from the other. An example was shown for each of the Benchmarks. While the evaluated nuclear data seemed the main factor for the classification, further investigations were required for finding other factors. (author)

Criticality calculation in TRIGA MARK II PUSPATI Reactor using Monte Carlo code

International Nuclear Information System (INIS)

Rafhayudi Jamro; Redzuwan Yahaya; Abdul Aziz Mohamed; Eid Abdel-Munem; Megat Harun Al-Rashid; Julia Abdul Karim; Ikki Kurniawan; Hafizal Yazid; Azraf Azman; Shukri Mohd

2008-01-01

A Monte Carlo simulation of the Malaysian nuclear reactor has been performed using MCNP Version 5 code. The purpose of the work is the determination of the multiplication factor (k e ff) for the TRIGA Mark II research reactor in Malaysia based on Monte Carlo method. This work has been performed to calculate the value of k e ff for two cases, which are the control rod either fully withdrawn or fully inserted to construct a complete model of the TRIGA Mark II PUSPATI Reactor (RTP). The RTP core was modeled as close as possible to the real core and the results of k e ff from MCNP5 were obtained when the control fuel rods were fully inserted, the k e ff value indicates the RTP reactor was in the subcritical condition with a value of 0.98370±0.00054. When the control fuel rods were fully withdrawn the value of k e ff value indicates the RTP reactor is in the supercritical condition, that is 1.10773±0.00083. (Author)

Using Expectancy Theory to Explain Performance Appraisal ...

African Journals Online (AJOL)

pc

2018-03-05

Mar 5, 2018 ... appraisal conducting style, the relation between the performance appraisal system and task ... the article first explains the theory model which is based expectancy theory. II. ... which in return lead to rewards. According to [12],.

Chemical speciation of Pb(II, Cd(II, Hg(II, Co(II, Ni(II, Cu(II and Zn(II binary complexes of l-methionine in 1,2-propanediol-water mixtures

Directory of Open Access Journals (Sweden)

M. Padma Latha

2007-04-01

Full Text Available Chemical speciation of Pb(II, Cd(II, Hg(II, Co(II, Ni(II, Cu(II and Zn(II complexes of L-methionine in 0.0-60 % v/v 1,2-propanediol-water mixtures maintaining an ionic strength of 0.16 M at 303 K has been studied pH metrically. The active forms of ligand are LH2+, LH and L-. The predominant species detected are ML, MLH, ML2, ML2H, ML2H2 and MLOH. Models containing different numbers of species were refined by using the computer program MINIQUAD 75. The best-fit chemical models were arrived at based on statistical parameters. The trend in variation of complex stability constants with change in the dielectric constant of the medium is explained on the basis of electrostatic and non-electrostatic forces.

The ion exchange and its connection the industry II.- Calculation methods for installations; El cambio de ion y su relacion con la industria II.- Metodos de calculo de instalaciones

Energy Technology Data Exchange (ETDEWEB)

Uriarte Hueda, A; Lopez Perez, B; Gutierrez Jodra, L

1960-07-01

An exposure is made of calculation methods for ion exchange installations based on kinetic considerations and similarity with other unitary operations. Factors to be experimentally obtained as well as difficulties which may occur in its determination are also given. Calculation procedures most commonly used in industry are enclosed and explained with numerical resolution of a problem of water demineralization. (Author) 22 refs.

Assessment calculation of MARS-LMR using EBR-II SHRT-45R

Energy Technology Data Exchange (ETDEWEB)

Choi, C.; Ha, K.S.

2016-10-15

Highlights: • Neutronic and thermal-hydraulic behavior predicted by MARS-LMR is validated with EBR-II SHRT-45R test data. • Decay heat model of ANS-94 give better prediction of the fission power. • The core power is well predicted by reactivity feedback during initial transient, however, the predicted power after approximately 200 s is over-estimated. The study of the reactivity feedback model of the EBR-II is necessary for the better calculation of the power. • Heat transfer between inter-subassemblies is the most important parameter, especially, a low flow and power subassembly, like non-fueled subassembly. - Abstract: KAERI has designed a prototype Gen-IV SFR (PGSFR) with metallic fuel. And the safety analysis code for the PGSFR, MARS-LMR, is based on the MARS code, and supplemented with various liquid metal related features including sodium properties, heat transfer, pressure drop, and reactivity feedback models. In order to validate the newly developed MARS-LMR, KAERI has joined the International Atomic Energy Agency (IAEA) coordinated research project (CRP) on “Benchmark Analysis of an EBR-II Shutdown Heat Removal Test (SHRT)”. Argonne National Laboratory (ANL) has technically supported and participated in this program. One of benchmark analysis tests is SHRT-45R, which is an unprotected loss of flow test in an EBR-II. So, sodium natural circulation and reactivity feedbacks are major phenomena of interest. A benchmark analysis was conducted using MARS-LMR with original input data provided by ANL. MARS-LMR well predicts the core flow and power change by reactivity feedbacks in the core. Except the results of the XX10, the temperature and flow in the XX09 agreed well with the experiments. Moreover, sensitivity tests were carried out for a decay heat model, reactivity feedback model, inter-subassembly heat transfer, internal heat structures and so on, to evaluate their sensitivity and get a better prediction. The decay heat model of ANS-94 shows

Assessment calculation of MARS-LMR using EBR-II SHRT-45R

International Nuclear Information System (INIS)

Choi, C.; Ha, K.S.

2016-01-01

Highlights: • Neutronic and thermal-hydraulic behavior predicted by MARS-LMR is validated with EBR-II SHRT-45R test data. • Decay heat model of ANS-94 give better prediction of the fission power. • The core power is well predicted by reactivity feedback during initial transient, however, the predicted power after approximately 200 s is over-estimated. The study of the reactivity feedback model of the EBR-II is necessary for the better calculation of the power. • Heat transfer between inter-subassemblies is the most important parameter, especially, a low flow and power subassembly, like non-fueled subassembly. - Abstract: KAERI has designed a prototype Gen-IV SFR (PGSFR) with metallic fuel. And the safety analysis code for the PGSFR, MARS-LMR, is based on the MARS code, and supplemented with various liquid metal related features including sodium properties, heat transfer, pressure drop, and reactivity feedback models. In order to validate the newly developed MARS-LMR, KAERI has joined the International Atomic Energy Agency (IAEA) coordinated research project (CRP) on “Benchmark Analysis of an EBR-II Shutdown Heat Removal Test (SHRT)”. Argonne National Laboratory (ANL) has technically supported and participated in this program. One of benchmark analysis tests is SHRT-45R, which is an unprotected loss of flow test in an EBR-II. So, sodium natural circulation and reactivity feedbacks are major phenomena of interest. A benchmark analysis was conducted using MARS-LMR with original input data provided by ANL. MARS-LMR well predicts the core flow and power change by reactivity feedbacks in the core. Except the results of the XX10, the temperature and flow in the XX09 agreed well with the experiments. Moreover, sensitivity tests were carried out for a decay heat model, reactivity feedback model, inter-subassembly heat transfer, internal heat structures and so on, to evaluate their sensitivity and get a better prediction. The decay heat model of ANS-94 shows

Relativistic model-potential oscillator strengths and transition probabilities for 4fsup(n)6s-4fsup(n)6p transitions in Eu(II), Tb(II), and Ho(II) in J1j coupling

International Nuclear Information System (INIS)

Migdalek, J.

1984-01-01

The lowest 4fsup(n)6s-4fsup(n)6p transitions are studied for the Eu(II) (n=7), Tb(II) (n=9), and Ho(II) (n=11) spectra, where the J 1 J coupling is an acceptable approximation. The relativistic radial integrals, required to evaluate the oscillator strengths and transition probabilities, are calculated with the model-potential method, which includes also core-polarization effects. The similarities observed in oscillator strengths for transitions with given ΔJ but different J values are discussed and explained. The computed oscillator strengths are compared with those obtained with the Coulomb approximation and it is found that the latter are only 11-12% lower. The core polarization influence on oscillator strengths is also investigated and the 19-21% decrease in oscillator strengths due to this effect is predicted. This result may, however, be overestimated because of some deficiencies in our procedure. (author)

Copper(II) and zinc(II) as metal-carboxylate coordination complexes based on (1-methyl-1H-benzo[d]imidazol-2-yl) methanol derivative: Synthesis, crystal structure, spectroscopy, DFT calculations and antioxidant activity

Science.gov (United States)

Benhassine, Anfel; Boulebd, Houssem; Anak, Barkahem; Bouraiou, Abdelmalek; Bouacida, Sofiane; Bencharif, Mustapha; Belfaitah, Ali

2018-05-01

This work presents a combined experimental and theoretical study of two new metal-carboxylate coordination compounds. These complexes were prepared from (1-methyl-1H-benzimidazol-2-yl)methanol under mild conditions. The structures of the prepared compounds were characterized by single-crystal X-ray analysis, FTIR and UV-Vis spectroscopy. In the Cupper complex, the Cu(II) ion is coordinated by two ligands, which act as bidentate chelator through the non-substituted N and O atoms, and two carboxylicg oxygen atoms, displaying a hexa-coordinated compound in a distorted octahedral geometry, while in the Zinc complex the ligand is ligated to the Zn(II) ion in monodentate fashion through the N atom, and the metal ion is also bonded to carboxylic oxygen atoms. The tetra-coordinated compound displays a distorted tetrahedral shape. The density functional theory calculations are carried out for the determination of the optimized structures. The electronic transitions and fundamental vibrational wave numbers are calculated and are in good agreement with experimental. In addition, the ligand and its Cu(II) and Zn(II) complexes were screened and evaluated for their potential as DPPH radical scavenger.

Calculation analysis of TRIGA MARK II reactor core composed of two types of fuel elements

International Nuclear Information System (INIS)

Ravnik, M.

1988-11-01

The most important properties of mixed cores are treated for TRIGA MARK II reactor, composed of standard (20% enriched, 8.5w% U content) and FLIP (70% enriched, 8.5w% U content) fuel elements. Large difference in enrichment and presence of burnable poison in FLIP fuel have strong influence on the main core characteristics, such as: fuel temperature coefficient, power defect, Xe and Sm worth, power and flux distributions, etc. They are significantly different for both types of fuel. Optimal loading of mixed cores therefore strongly depends on the loading pattern of both types of fuel elements. Results of systematic calculational analysis of mixed cores are presented. Calculations on the level of fuel element are performed with WIMSD-4 computer code with extended cross-section library. Core calculations are performed with TRIGAP two-group 1-D diffusion code. Results are compared to measurements and physical explanation is provided. Special concern is devoted to realistic mixed cores, for which optimal in-core fuel management is derived. Refs, figs and tabs

Do sector-specific shocks explain aggregate fluctuations?

DEFF Research Database (Denmark)

Busato, Francesco; Girardi, Alessandro; Argentiero, Amedeo

-sector productivity fluctuations.(ii) Cross-sector technology shocks have very little explanatory power on productivity andemployment, while cross-sector non-technology shocks explain more than 60 percent of employmentthat is reallocated across sector; this suggests that the shocks’ transmission mechanism....... Thenon-durable sector may follow a standard RBC model, while the durable sector should incorporateconsumption habit formation....

First-principles calculations of the II-VI semiconductor β-HgS: Metal or semiconductor

International Nuclear Information System (INIS)

Delin, A.

2002-06-01

Relativistic all-electron full-potential first-principles calculations have been performed in order to study the symmetry of the energy levels around the valence band maximum in the zinc blende II-VI semiconductors β-HgS, HgSe, and HgTe. It is demonstrated that in general, an inverted band-structure does not necessarily lead to a zero fundamental energy gap for systems with zinc blende symmetry. Specifically, β-HgS is found to have at the same time an inverted band structure, and a small, slightly indirect, fundamental energy gap. Possibly, the energy levels around the valence band maximum order differently in each of these systems. (author)

Synthesis and properties of complexes of copper(II), nickel(II), cobalt(II) and uranyl ions with 3-(p-tolylsulphonamido)rhodamine

International Nuclear Information System (INIS)

El-Bindary, A.A.; El-Sonbati, A.Z.

2000-01-01

Metal complexes of copper(II), nickel(II), cobalt(II) and uranyl ions with 3-(p-tolylsulphonamido)rhodamine (HL) have been prepared and characterized by chemical and thermal analyses, molar conductivity , magnetic susceptibility measurements, and infrared, electronic and EPR spectra. The visible and EPR spectra indicated that the Cu(II) complex has a tetragonal geometry. From EPR spectrum of the Cu(II) complex,various parameters were calculated. The crystal field parameters of Ni(II) complex were calculated and were found to agree fairly well with the values reported for known square pyramidal complexes. The infrared spectral studies showed a monobasic bidentate behaviour with the oxygen and nitrogen donor system. Thermal stabilities of the complexes are also reported. (author)

Optimization of simultaneous electrochemical determination of Cd(II), Pb(II), Cu(II) and Hg(II) at carbon nanotube-modified graphite electrodes.

Science.gov (United States)

Pikna, L'ubomír; Heželová, Mária; Kováčová, Zuzana

2015-01-01

The health of the environment is worsening every day. Monitoring of potentially toxic elements and remediation of environmental pollution are necessary. Therefore, the research and development of simple, inexpensive, portable and effective sensors is important. Electrochemistry is a useful component of the field of environment monitoring. The present study focuses on evaluating and comparing three types of electrodes (PIGE, PIGE/MWCNT/HNO3 and PIGE/MWCNT/EDTA/HNO3) employed for the simultaneous electrochemical determination of four potentially toxic elements: Cd(II), Pb(II), Cu(II) and Hg(II). Cyclic voltammograms were measured in an acetate buffer. The LOD, LOQ, the standard and relative precisions of the method and a prediction intervals were calculated (according to the technical procedure DIN 32 645) for the three electrodes and for each measured element. The LOD for PIGE/CNT/HNO3 (the electrode with narrowest calculated prediction intervals) was 2.98 × 10(-7) mol L(-1) for Cd(II), 4.83 × 10(-7) mol L(-1) for Pb(II), 3.81 × 10(-7) mol L(-1) for Cu(II), 6.79 × 10(-7) mol L(-1) for Hg(II). One of the benefits of this study was the determination of the amount of Hg(II) in the mixture of other elements.

A user`s guide to LUGSAN II. A computer program to calculate and archive lug and sway brace loads for aircraft-carried stores

Energy Technology Data Exchange (ETDEWEB)

Dunn, W.N. [Sandia National Labs., Albuquerque, NM (United States). Mechanical and Thermal Environments Dept.

1998-03-01

LUG and Sway brace ANalysis (LUGSAN) II is an analysis and database computer program that is designed to calculate store lug and sway brace loads for aircraft captive carriage. LUGSAN II combines the rigid body dynamics code, SWAY85, with a Macintosh Hypercard database to function both as an analysis and archival system. This report describes the LUGSAN II application program, which operates on the Macintosh System (Hypercard 2.2 or later) and includes function descriptions, layout examples, and sample sessions. Although this report is primarily a user`s manual, a brief overview of the LUGSAN II computer code is included with suggested resources for programmers.

Simple nonempirical calculations of the zero-field splitting in transition metal systems: I. The Ni(II)-water complexes

International Nuclear Information System (INIS)

Ribbing, C.; Odelius, M.; Laaksonen, A.; Kowalewski, J.; Roos, B.

1990-01-01

A simple nonempirical scheme is presented for calculating the splittings of ground state multiplets (the zero-field splitting) is transition metal complexes. The method employs single reference, single excitation CI calculations based on open-shell RHF. The spin-orbit coupling is described using an effective one-electron, one-center operators. The method is applied to the triplet state Ni(II) complexes with one to six water molecules. the validity of the second-order perturbation theory approach and of the spin-Hamiltonian formalism is found to be limited to slightly distorted octahedral systems. Generally, small changes in the geometries of the complexes are found to cause substantial variations of the splitting pattern

Explaining social class differences in depression and well-being.

Science.gov (United States)

Stansfeld, S A; Head, J; Marmot, M G

1998-01-01

Work characteristics, including skill discretion and decision authority, explain most of the socioeconomic status gradient in well-being and depression in middle-aged British civil servants from the Whitehall II Study, London. Social support explained about one-third of the gradient, life events and material difficulties less than one-third. Socioeconomic status was measured by employment grade. Work characteristics were based on the Karasek model, social support was measured by the Close Persons Questionnaire, depression by the General Health Questionnaire and well-being by the Affect Balance Scale. Despite a small contribution from social selective factors measured by upward mobility, the psychosocial work environment explained most of the cross-sectional socioeconomic status gradient in well-being and depression.

EEG II. Annexes and regulations. Comment; EEG II. Anlagen und Verordnungen. Kommentar

Energy Technology Data Exchange (ETDEWEB)

Frenz, Walter (ed.) [Rheinisch-Westfaelische Technische Hochschule Aachen (Germany). Berg-, Umwelt- und Europarecht

2016-11-01

Berlin commentary EEG II: safe through the paraphernalia Like hardly any other law, the Renewable Energies Act (EEG) is subject to constant changes. With the 2014 amendment, the EEG was fundamentally redesigned. This makes the application of the complex rules a challenge even for experts. In addition, the sub-rules contain important statements in the form of numerous annexes and regulations - with the EEG amendment 2014, this has become even more detailed. In it, many calculations are only defined in detail and the legal provisions of the EEG are made more definite and supplemented. The Berlin commentary EEG II accompanies you expertly through this complex matter. Experts explain the widely divergent rules in practice. If necessary for a better understanding, the provisions of the EEG 2014 are also explained. Consistently designed for your practice As a buyer of the work, you also benefit from access to an extensive, regularly updated database. This contains important legal energy regulations of the EU, the federal government and the countries. Even earlier legal positions remain searchable and can be conveniently compared with current versions. So you can see at a glance what has changed. [German] Berliner Kommentar EEG II: sicher durch den Paragrafengeflecht Wie kaum ein anderes Gesetz ist das Erneuerbare-Energien-Gesetz (EEG) staendigen Aenderungen unterworfen. Mit der Novelle 2014 wurde das EEG grundlegend umgestaltet. Dies macht die Anwendung der komplexen Regeln selbst fuer Experten zu einer Herausforderung. Zudem enthaelt auch das untergesetzliche Regelwerk wichtige Aussagen in Form zahlreicher Anlagen und Verordnungen - mit der EEG-Novelle 2014 ist dieses noch ausfuehrlicher geworden. In ihm werden viele Berechnungen erst naeher festgelegt und gesetzliche Bestimmungen des EEG entscheidend konkretisiert und ergaenzt. Der Berliner Kommentar EEG II begleitet Sie fachkundig durch diese komplexe Materie. Experten erlaeutern Ihnen praxisorientiert die

OCA-II, a code for calculating the behavior of 2-D and 3-D surface flaws in a pressure vessel subjected to temperature and pressure transients

International Nuclear Information System (INIS)

Ball, D.G.; Drake, J.B.; Cheverton, R.D.; Iskander, S.K.

1984-02-01

The OCA-II computer code, like its predecessor OCA-I, performs the thermal, stress, and linear elastic fracture-mechanics analysis for long flaws on the surface of a cylinder that is subjected to thermal and pressure transients. OCA-II represents a revised and expanded version of OCA-I and includes as new features (1) cladding as a discrete region, (2) a finite-element subroutine for calculating the stresses, and (3) the ability to calculate stress intensity factors for certain three-dimensional flaws, for two-dimensional circumferential flaws on the inner surface, and for both axial and circumferential flaws on the outer surface. OCA-I considered only inner-surface flaws. An option is included in OCA-II that permits a search for critical values of fluence or nil-ductility reference temperature corresponding to a specified failure criterion. These and other features of OCA-II are described in the report, which also includes user instructions for the code

H + Ar collisions. II. Differential scattering calculations

International Nuclear Information System (INIS)

Neumann, H.; Le, T.Q.; van Zyl, B.

1977-01-01

Differential elastic scattering cross-section calculations have been made for H + Ar collisions using classical and eikonal techniques. The calculation procedures are described and compared with existing experimental data. It is shown that the angular distribution of the elastic cross section is similar to that obtained for proton production in such collisions at energies above about 200 eV. By combining the angular dependence of the computed elastic cross section with experimental measurements described in the preceding paper, absolute differential cross sections for proton production have been determined

Gasdynamics of H II regions. V. The interaction of weak R ionization fronts with dense clouds

Energy Technology Data Exchange (ETDEWEB)

Tenorio-Tagle, G; Bedijn, P J

1981-06-01

The interaction of weak R-type ionization fronts with a density enhancement is calculated numerically as a function of time within the framework of the champagne model of the evolution of H II regions. Calculations are performed under the assumption of plane-parallel geometry for various relative densities of the cloud in which the exciting star is formed and a second cloud with which an ionization front from the first cloud interacts. The supersonic ionization front representing the outer boundary of an H II region experiencing the champagne phase is found to either evolve into a D-type front or remain of type R, depending on the absolute number of photons leaving the H II region that undergoes the champagne phase. Recombinations in the ionized gas eventually slow the ionization front, however photon fluxes allow it to speed up again, resulting in oscillatory propagation of the front. Front-cloud interactions are also shown to lead to the development of a backward-facing shock, a forward-facing shock, and a density maximum in the ionized gas. The results can be used to explain the origin of bright rims in H II regions.

Effective representation of amide III, II, I, and A modes on local vibrational modes: Analysis of ab initio quantum calculation results.

Science.gov (United States)

Hahn, Seungsoo

2016-10-28

The Hamiltonian matrix for the first excited vibrational states of a protein can be effectively represented by local vibrational modes constituting amide III, II, I, and A modes to simulate various vibrational spectra. Methods for obtaining the Hamiltonian matrix from ab initio quantum calculation results are discussed, where the methods consist of three steps: selection of local vibrational mode coordinates, calculation of a reduced Hessian matrix, and extraction of the Hamiltonian matrix from the Hessian matrix. We introduce several methods for each step. The methods were assessed based on the density functional theory calculation results of 24 oligopeptides with four different peptide lengths and six different secondary structures. The completeness of a Hamiltonian matrix represented in the reduced local mode space is improved by adopting a specific atom group for each amide mode and reducing the effect of ignored local modes. The calculation results are also compared to previous models using C=O stretching vibration and transition dipole couplings. We found that local electric transition dipole moments of the amide modes are mainly bound on the local peptide planes. Their direction and magnitude are well conserved except amide A modes, which show large variation. Contrary to amide I modes, the vibrational coupling constants of amide III, II, and A modes obtained by analysis of a dipeptide are not transferable to oligopeptides with the same secondary conformation because coupling constants are affected by the surrounding atomic environment.

Verification of Monte Carlo calculations of the neutron flux in the carousel channels of the TRIGA Mark II reactor, Ljubljana

International Nuclear Information System (INIS)

Jacimovic, R.; Maucec, M.; Trkov, A.

2002-01-01

In this work experimental verification of Monte Carlo neutron flux calculations in the carousel facility (CF) of the 250 kW TRIGA Mark II reactor at the Jozef Stefan Institute is presented. Simulations were carried out using the Monte Carlo radiation-transport code, MCNP4B. The objective of the work was to model and verify experimentally the azimuthal variation of neutron flux in the CF for core No. 176, set up in April 2002. '1'9'8Au activities of Al-Au(0.1%) disks irradiated in 11 channels of the CF covering 180'0 around the perimeter of the core were measured. The comparison between MCNP calculation and measurement shows relatively good agreement and demonstrates the overall accuracy with which the detailed spectral characteristics can be predicted by calculations.(author)

Fluoridonitrosyl complexes of technetium(I) and technetium(II). Synthesis, characterization, reactions, and DFT calculations.

Science.gov (United States)

Balasekaran, Samundeeswari Mariappan; Spandl, Johann; Hagenbach, Adelheid; Köhler, Klaus; Drees, Markus; Abram, Ulrich

2014-05-19

A mixture of [Tc(NO)F5](2-) and [Tc(NO)(NH3)4F](+) is formed during the reaction of pertechnetate with acetohydroxamic acid (Haha) in aqueous HF. The blue pentafluoridonitrosyltechnetate(II) has been isolated in crystalline form as potassium and rubidium salts, while the orange-red ammine complex crystallizes as bifluoride or PF6(-) salts. Reactions of [Tc(NO)F5](2-) salts with HCl give the corresponding [Tc(NO)Cl4/5](-/2-) complexes, while reflux in neat pyridine (py) results in the formation of the technetium(I) cation [Tc(NO)(py)4F](+), which can be crystallized as hexafluoridophosphate. The same compound can be synthesized directly from pertechnetate, Haha, HF, and py or by a ligand-exchange procedure starting from [Tc(NO)(NH3)4F](HF2). The technetium(I) cation [Tc(NO)(NH3)4F](+) can be oxidized electrochemically or by the reaction with Ce(SO4)2 to give the corresponding Tc(II) compound [Tc(NO)(NH3)4F](2+). The fluorido ligand in [Tc(NO)(NH3)4F](+) can be replaced by CF3COO(-), leaving the "[Tc(NO)(NH3)4](2+) core" untouched. The experimental results are confirmed by density functional theory calculations on [Tc(NO)F5](2-), [Tc(NO)(py)4F](+), [Tc(NO)(NH3)4F](+), and [Tc(NO)(NH3)4F](2+).

Calculation of displacement and helium production at the LAMPF irradiation facility

International Nuclear Information System (INIS)

Wechsler, M.S.; Davidson, D.R.; Sommer, W.F.; Greenwood, L.R.

1985-01-01

Differential and total displacement and helium-production rates are calculated for copper irradiated by spallation neutrons and 760-MeV protons at LAMPF. The calculations are performed using the SPECTOR and VNMTC computer codes, the latter being specially designed for spallation radiation-damage calculations. For comparison, similar SPECTER calculations are also described for irradiation of copper in the experimental breeder reactor (EBR-II) at the Argonne National Laboratory-West in Idaho, and in the rotating target neutron source (RTNS-II) at Lawrence Livermore Laboratory. The neutron energy spectra for LAMPF, EBR-II, and RTNS-II and the displacement and helium-production cross sections are shown

Transport with Astra in TJ-II; Transporte con Astra en TJ-II

Energy Technology Data Exchange (ETDEWEB)

Lopez-Bruna, D; Castejon, F; Fontdecaba, J M

2004-07-01

This report describes the adaptation of the numerical transport shell ASTRA for performing plasma calculations in the TJ-II stellarator device. Firstly, an approximation to the TJ-II geometry is made and a simple transport model is shared with two other codes in order to compare these codes (PROCTR, PRETOR-Stellarator) with ASTRA as calculation tool for TJ-II plasmas are provided: interpretative and predictive transport. The first consists in estimating the transport coefficients from real experimental data, thes being taken from three TJ-II discharges. The predictive facet is illustrated using a model that is able to includes self-consistently thedynamics of transport barriers. The report includes this model, written in the ASTRA programming language, to illustrate the use of ASTRA. (Author) 26 refs.

Safety I-II, resilience and antifragility engineering: a debate explained through an accident occurring on a mobile elevating work platform.

Science.gov (United States)

Martinetti, Alberto; Chatzimichailidou, Maria Mikela; Maida, Luisa; van Dongen, Leo

2018-04-24

Occupational health and safety (OHS) represents an important field of exploration for the research community: in spite of the growth of technological innovations, the increasing complexity of systems involves critical issues in terms of degradation of the safety levels. In such a situation, new safety management approaches are now mandatory in order to face the safety implications of the current technological evolutions. Along these lines, performing risk-based analysis alone seems not to be enough anymore. The evaluation of robustness, antifragility and resilience of a socio-technical system is now indispensable in order to face unforeseen events. This article will briefly introduce the topics of Safety I and Safety II, resilience engineering and antifragility engineering, explaining correlations, overlapping aspects and synergies. Secondly, the article will discuss the applications of those paradigms to a real accident, highlighting how they can challenge, stimulate and inspire research for improving OHS conditions.

Modeling of radionuclide transport through rock formations and the resulting radiation exposure of reference persons. Calculations using Asse II parameters

International Nuclear Information System (INIS)

Kueppers, Christian; Ustohalova, Veronika; Steinhoff, Mathias

2012-01-01

The long-term release of radioactivity into the ground water path cannot be excluded for the radioactive waste repository Asse II. The possible radiological consequences were analyzed using a radio-ecological scenario developed by GRS. A second scenario was developed considering the solubility of radionuclides in salt saturated solutions and retarding/retention effects during the radionuclide transport through the cap rock layers. The modeling of possible radiation exposure was based on the lifestyle habits of reference persons. In Germany the calculation procedure for the prediction of radionuclide release from final repositories is not defined by national standards, the used procedures are based on analogue methods from other radiation protection calculations.

Physicochemical properties of 3,4,5-trimethoxybenzoates of Mn(II, Co(II, Ni(II and Zn(II

Directory of Open Access Journals (Sweden)

W. FERENC

2005-09-01

Full Text Available The complexes of Mn(II, Co(II, Ni(II, Cu(II and Zn(II with 3,4,5-trimethoxybenzoic acid anion of the formula: M(C10H11O52·nH2O, where n = 6 for Ni(II, n = 1 for Mn(II, Co(II, Cu(II, and n = 0 for Zn, have been synthesized and characterized by elemental analysis, IR spectroscopy, X–ray diffraction measurements, thermogravimetry and magnetic studies. They are crystalline compounds characterized by various symmetry. They decompose in various ways when heated in air to 1273 K. At first, they dehydrate in one step and form anhydrous salts. The final products of decomposition are oxides of the respective metals (Mn2O3, Co3O4, NiO, CuO, ZnO. The solubilities of the analysed complexes in water at 293 K are in the orders of 10-2 – 10-4 mol dm-3. The magnetic susceptibilities of the Mn(II, Co(II, Ni(II and Cu(II complexes were measured over the range of 76–303 K and the magnetic moments were calculated. The results show that the 3,4,5-trimethoxybenzoates of Mn(II, Co(II and Ni(II are high-spin complexes but that of Cu(II forms a dimer [Cu2(C10H11O54(H2O2]. The carboxylate groups bind as monodentate or bidentate chelating or bridging ligands.

Micellar effect on metal-ligand complexes of Co(II, Ni(II, Cu(II and Zn(II with citric acid

Directory of Open Access Journals (Sweden)

Nageswara Rao Gollapalli

2009-12-01

Full Text Available Chemical speciation of citric acid complexes of Co(II, Ni(II, Cu(II and Zn(II was investigated pH-metrically in 0.0-2.5% anionic, cationic and neutral micellar media. The primary alkalimetric data were pruned with SCPHD program. The existence of different binary species was established from modeling studies using the computer program MINIQUAD75. Alkalimetric titrations were carried out in different relative concentrations (M:L:X = 1:2:5, 1:3:5, 1:5:3 of metal (M to citric acid. The selection of best chemical models was based on statistical parameters and residual analysis. The species detected were MLH, ML2, ML2H and ML2H2. The trend in variation of stability constants with change in mole fraction of the medium is explained on the basis of electrostatic and non-electrostatic forces. Distributions of the species with pH at different compositions of micellar media are also presented.

Structural information on the coordination compounds formed by manganese(II), cobalt(II), nickel(II), zinc(II), cadmium(II) and mercury(II) thiocyanates with 4-cyanopyridine N-oxide from their magnetic moments, electronic and infrared spectra

Science.gov (United States)

Ahuja, I. S.; Yadava, C. L.; Singh, Raghuvir

1982-05-01

Coordination compounds formed by the interaction of 4-cyanopyridine. N-oxide (4-CPO), a potentially bidentate ligand, with manganese(II), cobalt(II), nickel(II), zinc(II), cadmium(II) and rnercury(II) thiocyanates have been prepared and characterized from their elemental analyses, magnetic susceptibilities, electronic and infrared spectral studies down to 200 cm -1 in the solid state. The compounds isolated are: Mn(4-CPO) 2(NCS) 2, Co(4-CPO) 2(NCS) 2,Ni(4-CPO) 2(NCS) 2,Zn(4-CPO) 2(NCS) 2, Cd(4-CPO)(NCS) 2 and Hg(4-CPO) 2(SCN) 2. It is shown that 4-CPO acts as a terminal N-oxide oxygen bonded monodentate ligand in all the metal(II) thiocyanate complexes studied. Tentative stereochemistries of the complexes in the solid state are discussed. The ligand field parameters 10 Dq, B, β and λ calculated for the manganese(II), cobalt(II) and nickel(II) complexes are consistent with their proposed stereochemistries.

Coupled 3D neutronic and thermohydraulic calculations for a compact fuel element with disperse UMo fuel at FRM II

International Nuclear Information System (INIS)

Breitkreutz, H.; Roehrmoser, A.; Petry, W.

2010-01-01

The newly developed X 2 program system is intended to be used for high-detail 3D calculations on compact research reactor cores. Using this system, the efforts to calculate scenarios for a new fuel element for FRM II using disperse UMo (8wt% Mo, 50% enrichment) are continued. By now, a radial symmetric core model with averaged built-in components for the D 2 O tank is used. Two different scenarios are compared: The minimum fuel density of 7.5 g U/cm 3 and 8.0 g U/cm 3 with 60 days cycle length. In addition, two 'flux loss compensating' scenarios based on 8.0 g U/cm 3 with 10% higher power/longer reactor cycles are regarded. (author)

Comparative analysis of Carnaval II Library

International Nuclear Information System (INIS)

Santos Bastos, W. dos

1981-01-01

The Carnaval II cross sections library from the french fast reactor calculation system is evaluated in two ways: 1 0 ) a comparative analysis of the calculations system for fast reactors at IEN (Instituto de Engenharia Nuclear) using a 'benchmark' model is done; 2 0 ) a comparative analysis in relation to the french system itself is also done, using calculations realized with two versions of the french library: the SETR-II and the CARNAVAL IV, the first one being anterior and the second one posterior to the Carnaval II version, the one used by IEN. (Author) [pt

Transport Calculations for the reference configuration under neutral bean injection in TJ-II

International Nuclear Information System (INIS)

Guasp, J.; Castejon, F.; Liniers, M.

1999-01-01

Transport calculations for the Reference Configuration under Neutral Beam Injection in TJ-II are discussed. For all these analysis the Transport Code PROCTR has been used but, in reason of the complex geometry of TJ-II, some modifications to the code have been needed, not only for the absorption, losses and deposition radial profile evaluations, but also for the treatment of the transition between ECRH and NBI or the fit of Transport Coefficients to the different Scaling Laws. The attained centralβ values for high density ( central value around 11 x 10''13 cm''3), in steady, range between a minimum of 1.9% for the GRB law up to 3.6% or 4.2% for those laws that show an explicit dependence with the rotational transform (ISS and LGS), with an intermediate value of 2.8% for the LHD case. Global energy confinement times range between 3.9 and 8.8 ms for the two extreme cases and 5.6 ms for LHD. As well ions as electrons are clearly in the plateau regime, in contrast to the ECRH phase where the electrons are well inside the 1/ν regime, dominated by helical ripple effects. The effect of impurities is to decrease slightly the absorption and the attainable β levels, but only for Zeff values higher than 4 this degradation becomes important. For the stationary state the density remains always below the semiempirical limit, independently of the Zeff value. Even along the first stages of injection, where absorption can be rather low, the limit is not reached, at least for Zeff < 4, so that radioactive collapse along this critical phase should not to be expected. (Author) 14 refs

EBRPOCO - a program to calculate detailed contributions of power reactivity components of EBR-II

International Nuclear Information System (INIS)

Meneghetti, D.; Kucera, D.A.

1981-01-01

The EBRPOCO program has been developed to facilitate the calculations of the power coefficients of reactivity of EBR-II loadings. The program enables contributions of various components of the power coefficient to be delineated axially for every subassembly. The program computes the reactivity contributions of the power coefficients resulting from: density reduction of sodium coolant due to temperature; displacement of sodium coolant by thermal expansions of cladding, structural rods, subassembly cans, and lower and upper axial reflectors; density reductions of these steel components due to temperature; displacement of bond-sodium (if present) in gaps by differential thermal expansions of fuel and cladding; density reduction of bond-sodium (if present) in gaps due to temperature; free axial expansion of fuel if unrestricted by cladding or restricted axial expansion of fuel determined by axial expansion of cladding. Isotopic spatial contributions to the Doppler component my also be obtained. (orig.) [de

Benchmark neutron porosity log calculations

International Nuclear Information System (INIS)

Little, R.C.; Michael, M.; Verghese, K.; Gardner, R.P.

1989-01-01

Calculations have been made for a benchmark neutron porosity log problem with the general purpose Monte Carlo code MCNP and the specific purpose Monte Carlo code McDNL. For accuracy and timing comparison purposes the CRAY XMP and MicroVax II computers have been used with these codes. The CRAY has been used for an analog version of the MCNP code while the MicroVax II has been used for the optimized variance reduction versions of both codes. Results indicate that the two codes give the same results within calculated standard deviations. Comparisons are given and discussed for accuracy (precision) and computation times for the two codes

Calculating Student Grades.

Science.gov (United States)

Allswang, John M.

1986-01-01

This article provides two short microcomputer gradebook programs. The programs, written in BASIC for the IBM-PC and Apple II, provide statistical information about class performance and calculate grades either on a normal distribution or based on teacher-defined break points. (JDH)

High-sensitivity assay for Hg (II) and Ag (I) ion detection: A new class of droplet digital PCR logic gates for an intelligent DNA calculator.

Science.gov (United States)

Cheng, Nan; Zhu, Pengyu; Xu, Yuancong; Huang, Kunlun; Luo, Yunbo; Yang, Zhansen; Xu, Wentao

2016-10-15

The first example of droplet digital PCR logic gates ("YES", "OR" and "AND") for Hg (II) and Ag (I) ion detection has been constructed based on two amplification events triggered by a metal-ion-mediated base mispairing (T-Hg(II)-T and C-Ag(I)-C). In this work, Hg(II) and Ag(I) were used as the input, and the "true" hierarchical colors or "false" green were the output. Through accurate molecular recognition and high sensitivity amplification, positive droplets were generated by droplet digital PCR and viewed as the basis of hierarchical digital signals. Based on this principle, YES gate for Hg(II) (or Ag(I)) detection, OR gate for Hg(II) or Ag(I) detection and AND gate for Hg(II) and Ag(I) detection were developed, and their sensitively and selectivity were reported. The results indicate that the ddPCR logic system developed based on the different indicators for Hg(II) and Ag(I) ions provides a useful strategy for developing advanced detection methods, which are promising for multiplex metal ion analysis and intelligent DNA calculator design applications. Copyright © 2016 Elsevier B.V. All rights reserved.

Adsorption of Zinc(II) on diatomite and manganese-oxide-modified diatomite: A kinetic and equilibrium study

Energy Technology Data Exchange (ETDEWEB)

Caliskan, Necla, E-mail: ncaliskan7@hotmail.com [Department of Physical Chemistry, Faculty of Science, Yuezuencue Yil University, Van 65080 (Turkey); Kul, Ali Riza; Alkan, Salih; Sogut, Eda Gokirmak; Alacabey, Ihsan [Department of Physical Chemistry, Faculty of Science, Yuezuencue Yil University, Van 65080 (Turkey)

2011-10-15

Highlights: {center_dot}The removal of Zn(II) ions from aqueous solution was studied using natural and MnO{sub 2} modified diatomite samples at different temperatures. {center_dot} The sorption of Zn(II) on the natural and modified diatomite was an endothermic processes, controlled by physical mechanisms and spontaneously. {center_dot} Adsorption of zinc metal ion on diatomite samples is more or less a two step process. {center_dot} Adsorption of Zn(II) on natural and modified diatomite could be explained by the mechanism of pseudo-second-order. - Abstract: The removal of Zn(II) ions from aqueous solution was studied using natural and MnO{sub 2} modified diatomite samples at different temperatures. The linear Langmuir, Freundlich and Dubinin-Radushkevich (D-R) adsorption equations were applied to describe the equilibrium isotherms. From the D-R model, the mean adsorption energy was calculated as >8 kJ mol{sup -1}, indicating that the adsorption of Zn(II) onto diatomite and Mn-diatomite was physically carried out. In addition, the pseudo-first-order, pseudo-second-order and intraparticle diffusion models were used to determine the kinetic data. The experimental data were well fitted by the pseudo-second-order kinetic model. Thermodynamic parameters such as the enthalpy ({Delta}H{sup 0}), Gibbs' free energy ({Delta}G{sup 0}) and entropy ({Delta}S{sup 0}) were calculated for natural and MnO{sub 2} modified diatomite. These values showed that the adsorption of Zn(II) ions onto diatomite samples was controlled by a physical mechanism and occurred spontaneously.

Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.

Science.gov (United States)

Seidu, Issaka; Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2012-03-08

The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.

The influence of Fe(II) competition on the sorption and migration of Ni(II) in MX-80 bentonite

International Nuclear Information System (INIS)

Pfingsten, Wilfried; Bradbury, Mike; Baeyens, Bart

2011-01-01

Highlights: → We model the diffusion of Ni(II) through bentonite using different sorption models. → We examine sorption competition of Fe(II) and Ni(II) at different concentrations. → Ni(II) breakthrough is 15 times earlier with Fe(II) sorption competition. → Ni(II) sorption is non-linear and depends on the Fe(II) concentration levels. → Sorption competition is important and has to be modelled by reactive transport codes. - Abstract: The results from batch sorption experiments on montmorillonite systems have demonstrated that bivalent transition metals compete with one another for sorption sites. For safety analysis studies of high level radioactive waste repositories with compacted bentonite near fields, the importance of competitive sorption on the migration of radionuclides needs to be evaluated. Under reducing conditions, the bentonite porewater chosen has a Fe(II) concentration of ∼5.3 x 10 -5 M through saturation with siderite. The purpose of this paper is to assess the influence of such high Fe(II) concentrations on the transport of Ni(II) through compacted bentonite, Ni(II) was chosen as an example of a bivalent transition metal. The one-dimensional calculations were carried out at different Ni(II) equilibrium concentrations at the boundary (Ni(II) EQBM ) with the reactive transport code MCOTAC incorporating the two site protolysis non electrostatic surface complexation/cation exchange sorption model, MCOTAC-sorb. At a Ni(II) EQBM level of 10 -7 M without Fe(II) competition, the reactive transport calculations using a constant K d approach and the MCOTAC-sorb calculation yielded the same breakthrough curves. At higher Ni(II) EQBM (10 -5 M), the model calculations with MCOTAC-sorb indicated a breakthrough which was shifted to later times by a factor of ∼5 compared with the use of the constant K d approach. When sorption competition was included in the calculations, the magnitude of the influence depended on the sorption characteristics of the

Photoreactions of ruthenium(II) and osmium(II) complexes with deoxyribonucleic acid (DNA).

Science.gov (United States)

Moucheron, C; Kirsch-De Mesmaeker, A; Kelly, J M

1997-09-01

The design of Ru(II) and Os(II) complexes which are photoreactive with deoxyribonucleic acid (DNA) represents one of the main targets for the development of novel molecular tools for the study of DNA and, in the future, for the production of new, metal-based, anti-tumor drugs. In this review, we explain how it is possible to make a complex photoreactive with nucleobases and nucleic acids. According to the photophysical behaviour of the Ru(II) compounds, two types of photochemistry are expected: (1) photosubstitution of a ligand by a nucleobase and another monodentate ligand, which takes place from the triplet, metal-centred (3MC) state; this state is populated thermally from the lowest lying triplet metal to ligand charge transfer (3MLCT) state; (2) photoreaction from the 3MLCT state, corresponding to photoredox processes with DNA bases. The two photoreactivities are in competition. By modulating appropriately the redox properties of the 3MLCT state, an electron transfer process from the base to the excited complex takes place, and is directly correlated with DNA cleavage or the formation of an adduct of the complex to DNA. In this adduct, guanine is linked by N2 to the alpha-position of a non-chelating nitrogen of the polyazaaromatic ligand without destruction of the complex. Different strategies are explained which increase the affinity of the complexes for DNA and direct the complex photoreactivity to sites of special DNA topology or targeted sequences of bases. Moreover, the replacement of the Ru(II) ion by the Os(II) ion in the photoreactive complexes leads to an increased specificity of photoreaction. Indeed, only one type of photoreactivity (from the 3MLCT state) is present for the Os(II) complexes because the 3MC state is too high in energy to be populated at room temperature.

Parameters calculation of a shielding experiment and evaluation of calculation methodology

International Nuclear Information System (INIS)

Gavazza, S.; Otto, A.C.; Gomes, I.C.; Maiorino, J.R.

1986-01-01

In this text is carried out the evaluation of radiation transport methodology, comparying the calculated reactions and dose rates, for neutrons and gamma-rays, with the experimental measurements obtained on iron shield, irradiated in YAYOI reactor. Were employed the ENDF/B-IV and VITAMIN-C libraries and the AMPX-II modular system for generation of cross sections, collapsed by the ANISN code. The transport calculation were made by using the DOT 3.5 code, adjusting the spectrum of the iron shield boundary source to the reactions and dose rates, measured at the beginning of shield. The distributions calculated for neutrons and gamma-rays, on iron shield, presented coherence with the experimental measurements. (Author) [pt

Molecular mechanics calculations on cobalt phthalocyanine dimers

NARCIS (Netherlands)

Heuts, J.P.A.; Schipper, E.T.W.M.; Piet, P.; German, A.L.

1995-01-01

In order to obtain insight into the structure of cobalt phthalocyanine dimers, molecular mechanics calculations were performed on dimeric cobalt phthalocyanine species. Molecular mechanics calculations are first presented on monomeric cobalt(II) phthalocyanine. Using the Tripos force field for the

Power and power-to-flow reactivity transfer functions in EBR-II [Experimental Breeder Reactor II] fuel

International Nuclear Information System (INIS)

Grimm, K.N.; Meneghetti, D.

1989-01-01

Reactivity transfer functions are important in determining the reactivity history during a power transient. Overall nodal transfer functions have been calculated for different subassembly types in the Experimental Breeder Reactor II (EBR-II). Steady-state calculations for temperature changes and, hence, reactivities for power changes have been separated into power and power-to-flow-dependent terms. Axial nodal transfer functions separated into power and power-to-flow-dependent components are reported in this paper for a typical EBR-II fuel pin. This provides an improved understanding of the time dependence of these components in transient situations

Synthesis and characterization of iron(III), manganese(II), cobalt(II), nickel(II), copper(II) and zinc(II) complexes of salicylidene-N-anilinoacetohydrazone (H2L1) and 2-hydroxy-1-naphthylidene-N-anilinoacetohydrazone (H2L2).

Science.gov (United States)

AbouEl-Enein, S A; El-Saied, F A; Kasher, T I; El-Wardany, A H

2007-07-01

Salicylidene-N-anilinoacetohydrazone (H(2)L(1)) and 2-hydroxy-1-naphthylidene-N-anilinoacetohydrazone (H(2)L(2)) and their iron(III), manganese(II), cobalt(II), nickel(II), copper(II) and zinc(II) complexes have been synthesized and characterized by IR, electronic spectra, molar conductivities, magnetic susceptibilities and ESR. Mononuclear complexes are formed with molar ratios of 1:1, 1:2 and 1:3 (M:L). The IR studies reveal various modes of chelation. The electronic absorption spectra and magnetic susceptibility measurements show that the iron(III), nickel(II) and cobalt(II) complexes of H(2)L(1) have octahedral geometry. While the cobalt(II) complexes of H(2)L(2) were separated as tetrahedral structure. The copper(II) complexes have square planar stereochemistry. The ESR parameters of the copper(II) complexes at room temperature were calculated. The g values for copper(II) complexes proved that the Cu-O and Cu-N bonds are of high covalency.

Insights into the crystal-packing effects on the spin crossover of [Fe(II)(1-bpp)](2+)-based materials.

Science.gov (United States)

Vela, Sergi; Novoa, Juan J; Ribas-Arino, Jordi

2014-12-28

Iron(II) complexes of the [Fe(II)(1-bpp2)](2+) type (1-bpp = 2,6-di(pyrazol-1-yl)pyridine) have been intensively investigated in the context of crystal engineering of switchable materials because their spin-crossover (SCO) properties dramatically depend on the counterions. Here, by means of DFT + U calculations at the molecular and solid state levels we provide a rationale for the different SCO behaviour of the BF4(-) and ClO4(-) salts of the parent complex; the former features Fe(II) complexes with a regular coordination geometry and undergoes a spin transition, whereas the Fe(II) complexes of the latter adopt a distorted structure and remain in the high-spin state at all temperatures. The different SCO behaviour of both salts can be explained on the basis of a combination of thermodynamic and kinetic effects. The shape of the SCO units at high temperature is thermodynamically controlled by the intermolecular interactions between the SCO units and counterions within the crystal. The spin trapping at low temperatures in the ClO4(-) salt, in turn, is traced back to a kinetic effect because our calculations have revealed the existence of a more stable polymorph having SCO units in their low-spin state that feature a regular structure. From the computational point of view, it is the first time that the U parameter is fine-tuned on the basis of CASPT2 calculations, thereby enabling an accurate description of the energetics of the spin transition at both molecular and solid-state levels.

A primer for biomedical scientists on how to execute model II linear regression analysis.

Science.gov (United States)

Ludbrook, John

2012-04-01

1. There are two very different ways of executing linear regression analysis. One is Model I, when the x-values are fixed by the experimenter. The other is Model II, in which the x-values are free to vary and are subject to error. 2. I have received numerous complaints from biomedical scientists that they have great difficulty in executing Model II linear regression analysis. This may explain the results of a Google Scholar search, which showed that the authors of articles in journals of physiology, pharmacology and biochemistry rarely use Model II regression analysis. 3. I repeat my previous arguments in favour of using least products linear regression analysis for Model II regressions. I review three methods for executing ordinary least products (OLP) and weighted least products (WLP) regression analysis: (i) scientific calculator and/or computer spreadsheet; (ii) specific purpose computer programs; and (iii) general purpose computer programs. 4. Using a scientific calculator and/or computer spreadsheet, it is easy to obtain correct values for OLP slope and intercept, but the corresponding 95% confidence intervals (CI) are inaccurate. 5. Using specific purpose computer programs, the freeware computer program smatr gives the correct OLP regression coefficients and obtains 95% CI by bootstrapping. In addition, smatr can be used to compare the slopes of OLP lines. 6. When using general purpose computer programs, I recommend the commercial programs systat and Statistica for those who regularly undertake linear regression analysis and I give step-by-step instructions in the Supplementary Information as to how to use loss functions. © 2011 The Author. Clinical and Experimental Pharmacology and Physiology. © 2011 Blackwell Publishing Asia Pty Ltd.

French RSE-M and RCC-MR code appendices for flaw analysis: Presentation of the fracture parameters calculation-Part II: Cracked plates

International Nuclear Information System (INIS)

Marie, S.; Chapuliot, S.; Kayser, Y.; Lacire, M.H.; Drubay, B.; Barthelet, B.; Le Delliou, P.; Rougier, V.; Naudin, C.; Gilles, P.; Triay, M.

2007-01-01

French nuclear codes include flaw assessment procedures: the RSE-M Code 'Rules for In-service Inspection of Nuclear Power Plant Components' and the RCC-MR code 'Design and Construction rules for mechanical components of FBR nuclear islands and high temperature applications'. An important effort of development of these analytical methods has been made for the last 10 years in the frame of a collaboration between CEA, EDF and AREVA-NP, and in the frame of R and D actions involving CEA and IRSN. These activities have led to a unification of the common methods of the two codes. The calculation of fracture mechanics parameters, and in particular the stress intensity factor K I and the J integral, has been widely developed for industrial configurations. All the developments have been integrated in the 2005 edition of RSE-M and in the 2007 edition of RCC-MR. This series of articles is composed of 5 parts: the first part presents an overview of the methods proposed in the RCC-MR and RSE-M codes. Parts II-IV provide compendia for specific components. The geometries are plates (part II), pipes (part III) and elbows (part IV). Finally, part V presents the validation elements of the methods, with details on the process followed for the development and evaluation of the accuracy of the proposed analytical methods. This second article in the series presents all details for the stress intensity factor and J calculations for cracked plates. General data applicable for all defect geometries are first presented, and then, available defect geometries where compendia for K I and σ ref calculation are provided are given

Accident analysis for PRC-II reactor

International Nuclear Information System (INIS)

Wei Yongren; Tang Gang; Wu Qing; Lu Yili; Liu Zhifeng

1997-12-01

The computer codes, calculation models, transient results, sensitivity research, design improvement, and safety evaluation used in accident analysis for PRC-II Reactor (The Second Pulsed Reactor in China) are introduced. PRC-II Reactor is built in big populous city, so the public pay close attention to reactor safety. Consequently, Some hypothetical accidents are analyzed. They include an uncontrolled control rod withdrawal at rated power, a pulse rod ejection at rated power, and loss of coolant accident. Calculation model which completely depict the principle and process for each accident is established and the relevant analysis code is developed. This work also includes comprehensive computing and analyzing transients for each accident of PRC-II Reactor; the influences in the reactor safety of all kind of sensitive parameters; evaluating the function of engineered safety feature. The measures to alleviate the consequence of accident are suggested and taken in the construction design of PRC-II Reactor. The properties of reactor safety are comprehensively evaluated. A new advanced calculation model (True Core Uncovered Model) of LOCA of PRC-II Reactor and the relevant code (MCRLOCA) are first put forward

Antimicrobial Exposure Assessment Task Force II (AEATF II) Volume 5: Governing Document for a Multi-Year Antimicrobial Chemical Exposure Monitoring Program (interim draft document)

Science.gov (United States)

Describes the overall scope of the AEATF II program, demonstrates the need for additional human exposure monitoring data and explains the proposed methodology for the exposure monitoring studies proposed for conduct by the AEATF II.

BEMUSE phase II report - Re-Analysis of the ISP-13 Exercise, Post Test Analysis of the LOFT L2-5 Test Calculation

International Nuclear Information System (INIS)

Petruzzi, A.; D'Auria, F.; Crecy, Agnes de; Bazin, P.; Borisov, S.; Skorek, T.; Glaeser, H.; Benoit, J. P.; Chojnacki, E.; Fujioka, K.; Inoue, S.; Chung, B.D.; Trosztel, I.; Toth, I.; Oh, D. Y.; Pernica, R.; Kyncl, M.; Macek, J.; Macian, R.; Tanker, E.; Soyer, A. E.; Ozdere, O.; Perez, M.; Reventos, F.

2005-11-01

The BEMUSE (Best Estimate Methods - Uncertainty and Sensitivity Evaluation) Programme is focused on applications of the uncertainty methodologies to Large Break LOCA scenarios. The main goals of the Programme are: - To evaluate the practicability, quality and reliability of best-estimate methods including uncertainty evaluations in applications relevant to nuclear reactor safety; - To develop common understanding; - To promote / facilitate their use by the regulator bodies and the industry. The scope of the Phase II of BEMUSE is to perform Large Break LOCA analysis making reference to the experimental data of LOFT L2-5 in order to address the issue of 'the capabilities of computational tools', including the scaling / uncertainty analysis. The operational objective of the activity is the quality demonstration of the system code calculations in performing LBLOCA analysis through the fulfilment of a comprehensive set of common criteria established in correspondence of different steps of the code assessment process. In particular criteria and threshold values for selected parameters have been adopted for: a) The developing of the nodalization; b) The evaluation of the steady state results; c) The qualitative and quantitative comparison between measured and calculated time trends. Main achievements of the Phase II, to be considered in the following phases of BEMUSE, are summarized as follows: - Almost all performed calculations appear qualified against the fixed criteria; - Dispersion bands of reference results appear substantially less than in ISP-13; - The sensitivity study shall be used as guidance for deriving the uncertainty bands in the following Phase III of the Programme

Validation of absolute axial neutron flux distribution calculations with MCNP with 197Au(n,γ)198Au reaction rate distribution measurements at the JSI TRIGA Mark II reactor.

Science.gov (United States)

Radulović, Vladimir; Štancar, Žiga; Snoj, Luka; Trkov, Andrej

2014-02-01

The calculation of axial neutron flux distributions with the MCNP code at the JSI TRIGA Mark II reactor has been validated with experimental measurements of the (197)Au(n,γ)(198)Au reaction rate. The calculated absolute reaction rate values, scaled according to the reactor power and corrected for the flux redistribution effect, are in good agreement with the experimental results. The effect of different cross-section libraries on the calculations has been investigated and shown to be minor. Copyright © 2013 Elsevier Ltd. All rights reserved.

Transport with Astra in TJ-II

International Nuclear Information System (INIS)

Lopez-Bruna, D.; Castejon, F.; Fontdecaba, J. M.

2004-01-01

This report describes the adaptation of the numerical transport shell ASTRA for performing plasma calculations in the TJ-II stellarator device. Firstly, an approximation to the TJ-II geometry is made and a simple transport model is shared with two other codes in order to compare these codes (PROCTR, PRETOR-Stellarator) with ASTRA as calculation tool for TJ-II plasmas are provided: interpretative and predictive transport. The first consists in estimating the transport coefficients from real experimental data, thes being taken from three TJ-II discharges. The predictive facet is illustrated using a model that is able to includes self-consistently the dynamics of transport barriers. The report includes this model, written in the ASTRA programming language, to illustrate the use of ASTRA. (Author) 26 refs

BeII** revisited

International Nuclear Information System (INIS)

Fischer, C.F.

1982-01-01

Doubly excited 1s2snl and 1s2pnl quartet states of BeII** are readily populated in beam-foil experiments and line-rich spectra have been obtained covering 600 to 5500 A wavelength range. In spite of several theoretical calculations a substantial number of observed lines have not been identified. The quartet system in BeII is an intersting one from a theoretical point of view. Three electron systems are simple enough that a fairly high level of accuracy is attainable without the calculations becoming horrendous. The important correlation effects are between the outer two electrons and, to a good approximation, the three-electrons system may be treated as a two-electron system outside a 1s-core. The multi-configuration Hartree-Fock (MCHF) method has been used successfully in a number of studies. Programs are under development that take into account the non-orthogonality of orbitals in the initial and final state, and allow for some non-orthogonal orbitals in a wavefunction expansion. LS dependent relativistic effects are also included. A study of BeII** was undertaken to evaluate the MCHF techniques being developed and to assit in the identification of observed lines. Most of the earlier calculations concentrated on the lower-lying levels. In this work particular attention was given to the more highly-excited states, though calculations for lower-lying states had to be repeated in order to predict life-times

Calculation of DND-signals in case of fuel pin failures in KNK II with the computer code FICTION III

International Nuclear Information System (INIS)

Schmuck, I.

1990-11-01

In KNK II two delayed neutron detectors are installed for quick detection of fuel subassembly cladding failures. They record the release of the precursors of the emitters of delayed neutrons into the sodium. The computer code FICTION III calculates the expected delayed neutron signals for certain fuel pin failures, where the user has to set the boundary conditions interactively. In view of FICTION II the advancement of FICTION III consists of the following items: application of the data sets of 105 isotopes, distinction of thermal and fast neutron induced fission, partitioning of the sodium flow into two circuits, consideration of the specific fission rates in 10 fuel pin sections, elaboration of the user's interaction possibilities for input/ output. The capability of FICTION III is shown by means of two applications (UNi-test pin on position 100 and the third KNK fuel subassembly cladding failure). Object of further evaluations will be among other things the analysis of increased delayed neutron signals in regard to the fault location and dimension

Criticality calculations for safety analysis

International Nuclear Information System (INIS)

Vellozo, S.O.

1981-01-01

Criticality studies in uranium nitrate and plutonium nitrate aqueous solutions were done. For uranium compound three basic computer codes are used: GAMTEC-II, DTF-IV, KENO-IV. Water was used as refletor and the results obtained with the different computer codes were analyzed and compared with the 'Handbuck zur Kriticalitat'. The cross sections and the cylindrical geometry were generated by Gamtec-II computer code. In the second compound the thickness of the recipient with plutonium nitrate are used with rectangular geometry and concret reflector. The effective multiplication constant was calculated with the Gamtec-II and Keno-IV library. The results show many differences. (E.G) [pt

Excitation energy transfer to luminescence centers in M{sup II}MoO{sub 4} (M{sup II}=Ca, Sr, Zn, Pb) and Li{sub 2}MoO{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Spassky, D.A., E-mail: deris2002@mail.ru [Skobeltsyn Institute of Nuclear Physics, M.V. Lomonosov Moscow State University, Leninskie Gory 1, bld.2, 119991 Moscow (Russian Federation); National University of Science and Technology (MISiS), Leninsky Prospekt 4, 119049 Moscow (Russian Federation); Kozlova, N.S. [National University of Science and Technology (MISiS), Leninsky Prospekt 4, 119049 Moscow (Russian Federation); Nagirnyi, V. [Institute of Physics, University of Tartu, W. Ostwaldi 1, 50411 Tartu (Estonia); Savon, A.E. [Skobeltsyn Institute of Nuclear Physics, M.V. Lomonosov Moscow State University, Leninskie Gory 1, bld.2, 119991 Moscow (Russian Federation); Hizhnyi, Yu.A.; Nedilko, S.G. [Taras Shevchenko National University of Kyiv, Volodymyrska str. 64/13, 01601 Kyiv (Ukraine)

2017-06-15

Based on the results of spectroscopy studies and electronic band structure calculations, the analysis of excitation energy transformation into luminescence is performed for a set of molybdates M{sup II}MoO{sub 4} (M{sup II}=Ca, Sr, Zn, Pb) and Li{sub 2}MoO{sub 4}. The bandgap energies were determined from comparison of experimental and calculated reflectivity spectra as 3.3 eV for PbMoO{sub 4}, 4.3 eV for ZnMoO{sub 4}, 4.4 eV for CaMoO{sub 4}, 4.7 eV for SrMoO{sub 4}, and 4.9 eV for Li{sub 2}MoO{sub 4}. It is shown that photoluminescence excitation spectra of these materials reveal the specific features of their conduction bands. The threshold of separated charge carriers’ creation is shown to be by 1.3–1.9 eV higher than the bandgap energy in CaMoO{sub 4}, SrMoO{sub 4} and ZnMoO{sub 4}. The effect is explained by the peculiarities of conduction band structure, namely to the presence of gap between the subbands of the conduction band and to the low mobility of electrons in the lower sub-band of the conduction band.

Thermal-hydraulic design calculations for the annular fuel element with replaceable test bundles (TOAST) on the test zone position 205 of KNK II/3

International Nuclear Information System (INIS)

Norajitra, P.

1984-10-01

Annular fuel elements are foreseen in KNK II as carrier elements for irradiation inserts and test bundles. For the third core a reloadable annular element on position 205 is foreseen, in which replaceable 19-pin test bundles (TOAST) shall be irradiated. The present report deals with the thermal-hydraulic design of the annular carrier element and the test bundle, whereby the test bundle required additional optimization. The code CIA has been used for the calculations. Start of irradiation of the subassembly is planned at the beginning of the third core operation. After optimization of the pin-spacer geometry in the test bundle, design calculations for both bundles were performed, whereby thermal coupling between both was taken into account. The calculated mass-flows and temperature distributions are given for the nominal and the eccentric element configuration. The calculated bundle pressure losses have been corrected according to experimental results [de

Diet History Questionnaire II FAQs | EGRP/DCCPS/NCI/NIH

Science.gov (United States)

Answers to general questions about the Diet History Questionnaire II (DHQ II), as well as those related to DHQ II administration, validation, scanning, nutrient estimates, calculations, DHQ II modification, data quality, and more.

Explaining Away Intuitions

Directory of Open Access Journals (Sweden)

Jonathan Ichikawa

2009-12-01

Full Text Available What is it to explain away an intuition? Philosophers regularly attempt to explain intuitions away, but it is often unclear what the success conditions for their project consist in. I attempt to articulate some of these conditions, taking philosophical case studies as guides, and arguing that many attempts to explain away intuitions underestimate the challenge the project of explaining away involves. I will conclude, therefore, that explaining away intuitions is a more difficult task than has sometimes been appreciated; I also suggest, however, that the importance of explaining away intuitions has often been exaggerated.

The validity of METHUSELAH II in water moderated lattice calculations

International Nuclear Information System (INIS)

Hicks, D.; Hopkins, D.R.

1964-09-01

An improved version of the METHUSELAH code has been developed, which embodies some refinements in the treatment of the thermal spectrum, improved cross-section data, and a neutron balance output. The changes in nuclear data and physical models are summarised in this report; a detailed description of the programme modifications will be published separately. In this report METHUSELAH II predictions are compared with published lattice reactivity and reaction rate data. The systems examined include British S.G.H.W. type lattices (with H 2 O and D 2 O moderation), Canadian natural uranium/D 2 0 experiments, U.S. low enrichment H 2 O systems, and the Hanford Pu A1/H 2 O experiments. In general the agreement is sufficiently good to demonstrate the value of METHUSELAH II as an assessment tool and to indicate clear improvements over METHUSELAH I. A number of discrepancies are, however, observed and are the subject of comment. (author)

Quantum chemical calculations and experimental investigations on 2-aminobenzoic acid-cyclodiphosph(V)azane derivative and its homo-binuclear Cu(II) complex

Science.gov (United States)

El-Gogary, Tarek M.; Alaghaz, Abdel-Nasser M. A.; Ammar, Reda A. A.

2012-03-01

A novel 2-aminobenzoic acid-cyclodiphosph(V)azane ligand H4L and its homo-binuclear Cu(II) complex of the type [Cu2L(H2O)2].2.5 H2O in which L is 1,3-di(-o-pyridyl)-2,4-(dioxo)-2',4'-bis-(2-iminobenzoic acid) cyclodiphosph(V)azane, were synthesized and characterized by different physical techniques. Infrared spectra of the complex indicate deprotonation and coordination of the imine NH and carboxyl COOH groups. It also confirms that nitrogen atom of the pyridine ring contribute to the complexation. Electronic spectra and magnetic susceptibility measurements reveal square-planar geometry for the Cu(II) complex. The elemental analyses and thermogravimetric results have justified the [Cu2L(H2O)2]·2.5H2O composition of the complex. Quantum chemical calculations were utilized to explore the electronic structure and stability of the H4L as well as the binuclear Cu(II) complex. Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of H4L and its binuclear Cu(II) complex. Different tautomers and geometrical isomers of the ligand were optimized at the ab initio DFT level. Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which show good agreement with measured electronic spectra.

Evaluation of ETOG-3Q/ETOG-3, FLANGE-II, XLACS, NJOY and linear/recent/groupie codes for calculations of resonance and reference cross sections

International Nuclear Information System (INIS)

Anaf, J.; Chalhoub, E.S.

1991-01-01

The NJOY and LINEAR/RECENT/GROUPIE calculational procedures for the resolved and unresolved resonance contributions and background cross sections are evaluated. Elastic scattering, fission and capture multigroup cross sections generated by these codes and the previously validated ETOG-3Q, ETOG-3, FLANGE-II and XLACS are compared. Constant weighting function and zero Kelvin temperature are considered. Discrepancies are presented and analyzed. (author)

Alaska Village Electric Load Calculator

Energy Technology Data Exchange (ETDEWEB)

Devine, M.; Baring-Gould, E. I.

2004-10-01

As part of designing a village electric power system, the present and future electric loads must be defined, including both seasonal and daily usage patterns. However, in many cases, detailed electric load information is not readily available. NREL developed the Alaska Village Electric Load Calculator to help estimate the electricity requirements in a village given basic information about the types of facilities located within the community. The purpose of this report is to explain how the load calculator was developed and to provide instructions on its use so that organizations can then use this model to calculate expected electrical energy usage.

Commissioning experience from PEP-II HER longitudinal feedback

International Nuclear Information System (INIS)

Prabhakar, S.; Teytelman, D.; Fox, J.; Young, A.; Corredoura, P.; Tighe, R.

1998-06-01

The DSP-based bunch-by-bunch feedback system installed in the PEP-II HER has been used to damp HOM-induced instabilities at beam currents up to 6-5 mA during commissioning. Beam pseudospectra calcualted from feedback system data indicate the presence of coupled bunch modes that oincide with the 0-M-2 cavity HOM. Bunch current and synchronous phase measurements are also extracted from the data. These measurements reveal the impedance seen by the beam at revolution harmonics. The impedance peak at 3*frev indicates incorrect parking of the idle cavities, and explains the observed instability of mode 3. Bunch synchrotron tunes are calculated from lorentzian fits to the data. Bunch-to-bunch time variation due to the cavity transient is shown to be large enough to result in Landau damping of coupled bunch modes

Students Explaining Science—Assessment of Science Communication Competence

Science.gov (United States)

Kulgemeyer, Christoph; Schecker, Horst

2013-12-01

Science communication competence (SCC) is an important educational goal in the school science curricula of several countries. However, there is a lack of research about the structure and the assessment of SCC. This paper specifies the theoretical framework of SCC by a competence model. We developed a qualitative assessment method for SCC that is based on an expert-novice dialog: an older student (explainer, expert) explains a physics phenomenon to a younger peer (addressee, novice) in a controlled test setting. The explanations are video-recorded and analysed by qualitative content analysis. The method was applied in a study with 46 secondary school students as explainers. Our aims were (a) to evaluate whether our model covers the relevant features of SCC, (b) to validate the assessment method and (c) to find characteristics of addressee-adequate explanations. A performance index was calculated to quantify the explainers' levels of competence on an ordinal scale. We present qualitative and quantitative evidence that the index is adequate for assessment purposes. It correlates with results from a written SCC test and a perspective taking test (convergent validity). Addressee-adequate explanations can be characterized by use of graphical representations and deliberate switches between scientific and everyday language.

42 CFR 403.253 - Calculation of benefits.

Science.gov (United States)

2010-10-01

... the gross premiums are computed to provide coverage. (iv) Reserve for future contingent benefits means... the loss ratio calculation period. (iii) Net premium means the level portion of the gross premium used... period, to— (B) The total policy reserve at the last day of the loss ratio calculation period: and (ii...

Radiation protection calculations for diagnostic medical equipment

International Nuclear Information System (INIS)

Klueter, R.

1992-01-01

The standards DIN 6812 and DIN 6844 define the radiation protection requirements to be met by biomedical radiography equipment or systems for nuclear medicine. The paper explains the use of a specific computer program for radiation protection calculations. The program offers menu-controlled calculation, with free choice of the relevant nuclides. (DG) [de

Optical photon transport in powdered-phosphor scintillators. Part II. Calculation of single-scattering transport parameters

Energy Technology Data Exchange (ETDEWEB)

Poludniowski, Gavin G. [Joint Department of Physics, Division of Radiotherapy and Imaging, Institute of Cancer Research and Royal Marsden NHS Foundation Trust, Downs Road, Sutton, Surrey SM2 5PT, United Kingdom and Centre for Vision Speech and Signal Processing (CVSSP), Faculty of Engineering and Physical Sciences, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom); Evans, Philip M. [Centre for Vision Speech and Signal Processing (CVSSP), Faculty of Engineering and Physical Sciences, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom)

2013-04-15

Purpose: Monte Carlo methods based on the Boltzmann transport equation (BTE) have previously been used to model light transport in powdered-phosphor scintillator screens. Physically motivated guesses or, alternatively, the complexities of Mie theory have been used by some authors to provide the necessary inputs of transport parameters. The purpose of Part II of this work is to: (i) validate predictions of modulation transform function (MTF) using the BTE and calculated values of transport parameters, against experimental data published for two Gd{sub 2}O{sub 2}S:Tb screens; (ii) investigate the impact of size-distribution and emission spectrum on Mie predictions of transport parameters; (iii) suggest simpler and novel geometrical optics-based models for these parameters and compare to the predictions of Mie theory. A computer code package called phsphr is made available that allows the MTF predictions for the screens modeled to be reproduced and novel screens to be simulated. Methods: The transport parameters of interest are the scattering efficiency (Q{sub sct}), absorption efficiency (Q{sub abs}), and the scatter anisotropy (g). Calculations of these parameters are made using the analytic method of Mie theory, for spherical grains of radii 0.1-5.0 {mu}m. The sensitivity of the transport parameters to emission wavelength is investigated using an emission spectrum representative of that of Gd{sub 2}O{sub 2}S:Tb. The impact of a grain-size distribution in the screen on the parameters is investigated using a Gaussian size-distribution ({sigma}= 1%, 5%, or 10% of mean radius). Two simple and novel alternative models to Mie theory are suggested: a geometrical optics and diffraction model (GODM) and an extension of this (GODM+). Comparisons to measured MTF are made for two commercial screens: Lanex Fast Back and Lanex Fast Front (Eastman Kodak Company, Inc.). Results: The Mie theory predictions of transport parameters were shown to be highly sensitive to both grain size

COMPOSITIONS BASED ON PALLADIUM(II AND COPPER(II COMPOUNDS, HALIDE IONS, AND BENTONITE FOR OZONE DECOMPOSITION

Directory of Open Access Journals (Sweden)

T. L. Rakitskaya

2017-05-01

bromide ion. For Cu(II-KBr/N-Bent composition, kinetic and calculation data show that, in the presence of bromide ions, copper(II inhibits the ozone decomposition. For Pd(II-KBr/NBent composition, it has been found that the maximum activity is attained at СPd(II = 1.02·10-5 mol/g. For bimetallic Pd(II- Cu(II-KBr/N-Bent composition, changes in τ0, τ1/2, k1/2, and Q1/2 parameters depending on a Pd(II content are similar to those for monometallic Pd(II-KBr/NBent composition; however, values of the parameters are higher for the monometallic system. Thus, the inhibiting effect of Cu(II is observed even in the presence of palladium(II.

Stream II-V5: Revision Of Stream II-V4 To Account For The Effects Of Rainfall Events

International Nuclear Information System (INIS)

Chen, K.

2010-01-01

STREAM II-V4 is the aqueous transport module currently used by the Savannah River Site emergency response Weather Information Display (WIND) system. The transport model of the Water Quality Analysis Simulation Program (WASP) was used by STREAM II to perform contaminant transport calculations. WASP5 is a US Environmental Protection Agency (EPA) water quality analysis program that simulates contaminant transport and fate through surface water. STREAM II-V4 predicts peak concentration and peak concentration arrival time at downstream locations for releases from the SRS facilities to the Savannah River. The input flows for STREAM II-V4 are derived from the historical flow records measured by the United States Geological Survey (USGS). The stream flow for STREAM II-V4 is fixed and the flow only varies with the month in which the releases are taking place. Therefore, the effects of flow surge due to a severe storm are not accounted for by STREAM II-V4. STREAM II-V4 has been revised to account for the effects of a storm event. The steps used in this method are: (1) generate rainfall hyetographs as a function of total rainfall in inches (or millimeters) and rainfall duration in hours; (2) generate watershed runoff flow based on the rainfall hyetographs from step 1; (3) calculate the variation of stream segment volume (cross section) as a function of flow from step 2; (4) implement the results from steps 2 and 3 into the STREAM II model. The revised model (STREAM II-V5) will find the proper stream inlet flow based on the total rainfall and rainfall duration as input by the user. STREAM II-V5 adjusts the stream segment volumes (cross sections) based on the stream inlet flow. The rainfall based stream flow and the adjusted stream segment volumes are then used for contaminant transport calculations.

Synthesis, physicochemical characterization, DFT calculation and biological activities of Fe(III) and Co(II)-omeprazole complexes. Potential application in the Helicobacter pylori eradication

Science.gov (United States)

Russo, Marcos G.; Vega Hissi, Esteban G.; Rizzi, Alberto C.; Brondino, Carlos D.; Salinas Ibañez, Ángel G.; Vega, Alba E.; Silva, Humberto J.; Mercader, Roberto; Narda, Griselda E.

2014-03-01

The reaction between the antiulcer agent omeprazole (OMZ) with Fe(III) and Co(II) ions was studied, observing a high ability to form metal complexes. The isolated microcrystalline solid complexes were characterized by elemental analysis, X-ray powder diffraction (XRPD), Scanning Electron Microscopy (SEM), magnetic measurements, thermal study, FTIR, UV-Visible, Mössbauer, electronic paramagnetic resonance (EPR), and DFT calculations. The metal-ligand ratio for both complexes was 1:2 determined by elemental and thermal analysis. FTIR spectroscopy showed that OMZ acts as a neutral bidentate ligand through the pyridinic nitrogen of the benzimidazole ring and the oxygen atom of the sulfoxide group, forming a five-membered ring chelate. Electronic, Mössbauer, and EPR spectra together with magnetic measurements indicate a distorted octahedral geometry around the metal ions, where the coordination sphere is completed by two water molecules. SEM and XRPD were used to characterize the morphology and the crystal nature of the complexes. The most favorable conformation for the Fe(III)-OMZ and Co(II)-OMZ complexes was obtained by DFT calculations by using B3LYP/6-31G(d)&LanL2DZ//B3LYP/3-21G(d)&LanL2DZ basis set. Studies of solubility along with the antibacterial activity against Helicobacter pylori for OMZ and its Co(II) and Fe(III) complexes are also reported. Free OMZ and both metal complexes showed antibacterial activity against H. pylori. Co(II)-OMZ presented a minimal inhibitory concentration ˜32 times lower than that of OMZ and ˜65 lower than Fe(III)-OMZ, revealing its promising potential use for the treatment of gastric pathologies associated with the Gram negative bacteria. The morphological changes observed in the cell membrane of the bacteria after the incubation with the metal-complexes were also analyzed by SEM microscopy. The antimicrobial activity of the complexes was proved by the viability test.

Core calculations of JMTR

Energy Technology Data Exchange (ETDEWEB)

Nagao, Yoshiharu [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment

1998-03-01

In material testing reactors like the JMTR (Japan Material Testing Reactor) of 50 MW in Japan Atomic Energy Research Institute, the neutron flux and neutron energy spectra of irradiated samples show complex distributions. It is necessary to assess the neutron flux and neutron energy spectra of an irradiation field by carrying out the nuclear calculation of the core for every operation cycle. In order to advance core calculation, in the JMTR, the application of MCNP to the assessment of core reactivity and neutron flux and spectra has been investigated. In this study, in order to reduce the time for calculation and variance, the comparison of the results of the calculations by the use of K code and fixed source and the use of Weight Window were investigated. As to the calculation method, the modeling of the total JMTR core, the conditions for calculation and the adopted variance reduction technique are explained. The results of calculation are shown. Significant difference was not observed in the results of neutron flux calculations according to the difference of the modeling of fuel region in the calculations by K code and fixed source. The method of assessing the results of neutron flux calculation is described. (K.I.)

Antimicrobial Exposure Assessment Task Force II (AEATF II) Volume 5: Governing Document for a Multi-Year Antimicrobial Chemical Exposure Monitoring Program (interim draft document with changes)

Science.gov (United States)

This document describes the overall scope of the AEATF II program, demonstrates the need for additional human exposure monitoring data and explains the proposed methodology for the exposure monitoring studies proposed for conduct by the AEATF II.

DNA binding and biological activity of mixed ligand complexes of Cu(II, Ni(II and Co(II with quinolones and N donor ligand

Directory of Open Access Journals (Sweden)

S.M M Akram

2015-10-01

Full Text Available  AbstractMixed ligand complexes of  Cu(II, Ni(II and Co(II have been synthesized by using levofloxacin and bipyridyl and characterized using spectral and analytical techniques. The binding behavior of the Ni(II and Cu(II complexes with herring sperm DNA(Hs-DNA were determined using electronic absorption titration, viscometric measurements and cyclic voltammetry measurements. The binding constant calculated  for Cu(II and Ni(II complexes are 2.0 x 104 and 4.0 x 104 M-1 respectively. Detailed analysis reveals that these metal complexes interact with DNA through intercalative binding mode. The nuclease activity of  Cu(II and Ni(II complexes with ct-DNA was carried out using agarose gel electrophoresis technique. The antioxidant activities for the synthesized complexes have been tested and the antibacterial activity for Ni(II complex was also checked.Key words: Intercalation, hypochromism, red shift and  peak potential.

Explaining Physics – What Skills does a good Explainer Need?

CERN Multimedia

CERN. Geneva; Bartels, Hauke

2018-01-01

Explaining physics in a way that it is both scientifically correct and comprehensible is a highly demanding practice. But are explanations an effective way to teach physics? Under which circumstances should a physics teacher explain – and is there such a thing as a guideline for effective instructional explanations? Of course, explaining is more than just presenting content knowledge in clear language – but what more? In our talk, we want to discuss empirical studies on instructional explanations from science education and psychology to address these questions. Among other things, we will refer to results from a large study aiming to research whether teacher education contributes to the development of explaining skills. Besides, we will give insights into a project that seeks to measure explaining skills with an interactive online test instrument.

Determination of kinetic and equilibrium parameters of the batch adsorption of Mn(II), Co(II), Ni(II) and Cu(II) from aqueous solution by black carrot (Daucus carota L.) residues

International Nuclear Information System (INIS)

Guezel, Fuat; Yakut, Hakan; Topal, Giray

2008-01-01

In this study, the effect of temperature on the adsorption of Mn(II), Ni(II), Co(II) and Cu(II) from aqueous solution by modified carrot residues (MCR) was investigated. The equilibrium contact times of adsorption process for each heavy metals-MCR systems were determined. Kinetic data obtained for each heavy metal by MCR at different temperatures were applied to the Lagergren equation, and adsorption rate constants (k ads ) at these temperatures were determined. These rate constants related to the adsorption of heavy metal by MCR were applied to the Arrhenius equation, and activation energies (E a ) were determined. In addition, the isotherms for adsorption of each heavy metal by MCR at different temperatures were also determined. These isothermal data were applied to linear forms of isotherm equations that they fit the Langmuir adsorption isotherm, and the Langmuir constants (q m and b) were calculated. b constants determined at different temperatures were applied to thermodynamic equations, and thermodynamic parameters such as enthalpy (ΔH), free energy (ΔG), and entropy (ΔS) were calculated and these values show that adsorption of heavy metal on MCR was an endothermic process and process of adsorption was favoured at high temperatures

Anion Exchange in II-VI Semiconducting Nanostructures via Atomic Templating.

Science.gov (United States)

Agarwal, Rahul; Krook, Nadia M; Ren, Ming-Liang; Tan, Liang Z; Liu, Wenjing; Rappe, Andrew M; Agarwal, Ritesh

2018-03-14

Controlled chemical transformation of nanostructures is a promising technique to obtain precisely designed novel materials, which are difficult to synthesize otherwise. We report high-temperature vapor-phase anion-exchange reactions to chemically transform II-VI semiconductor nanostructures (100-300 nm length scale) while retaining the single crystallinity, crystal structure, morphology, and even defect distribution of the parent material via atomic templating. The concept of atomic templating is employed to obtain kinetically controlled, thermodynamically metastable structural phases such as zincblende CdSe and CdS from zincblende CdTe upon complete chemical replacement of Te with Se or S. The underlying transformation mechanisms are explained through first-principles density functional theory calculations. Atomic templating is a unique path to independently tune materials' phase and composition at the nanoscale, allowing the synthesis of novel materials.

Calculation of displacement and helium production at the LAMPF irradiation facility

International Nuclear Information System (INIS)

Davidson, D.R.; Greenwood, L.R.; Sommer, W.F.; Wechsler, M.S.

1984-01-01

Differential and total displacement and helium production rates are calculated for copper irradiated by spallation neutrons and 760 MeV protons at LAMPF. The calculations are performed using the SPECTER and VNMTC computer codes, the latter being specially designed for spallation radiation damage calculations. For comparison, similar SPECTER calculations are also described for irradiation of copper in EBR-II and RTNS-II. The results indicate substantial contributions to the displacement and helium production rates due to neutrons in the high-energy tail (above 40 MeV) of the LAMPF spallation neutron spectrum. Still higher production rates are calculated for irradiations in the direct proton beam. These results will provide useful background information for research to be conducted at a new irradiation facility at LAMPF

Política tarifária no II Reinado: evolução e impactos, 1850-1889

Directory of Open Access Journals (Sweden)

André Villela

2009-06-01

Full Text Available The article analyses the evolution of Brazilian tariff policy between 1844 and 1889. At first a review of the various tariff schedules adopted during the period is made, with their main features highlighted. The next section seeks to assess the impact of tariff policy on the degree of protection afforded to the domestic sector. To that effect, three types of exercises are carried out: first, the “real cost of imports” and its determinants are calculated; we then calculate coefficients of partial correlation between the quantity of imports, GDP, price of imports, the rate of exchange and import tariffs; finally, we estimate econometrically import demand equations. The exercises reveal that during the II Reign tariffs were important in explaining variations in total imports, although this importance diminished after 1869.

Relationship of blood lead levels and blood pressure in NHANES II: additional calculations

International Nuclear Information System (INIS)

Gartside, P.S.

1988-01-01

In performing research for associations and relationships among the data thus far published from the NHANES II survey, only the data for the 64 communities involved may be used. The simple omission of a few essential data makes impossible any valid analysis from the data for the 20,325 individual respondents. In this research for associations between blood lead levels and blood pressure in NHANES II, the method of forward stepwise regression was used. This avoids the problem of inflated error rates for blood lead, maximizes the number of data analyzed, and minimizes the number of independent variables entered into the regression model, thus avoiding the pitfalls that previous NHANES II research of blood lead and blood pressure has fallen into when using backward stepwise regression. The results of this research for white male adults, white female adults, and black adults were contradictory and lacked consistency and reliability. In addition, the overall average association between blood lead level and blood pressure was so minute that the only rational conclusion is that there is no evidence for this association to be found in the NHANES II data

To what extent can aerosol water explain the discrepancy between model calculated and gravimetric PM10 and PM2.5?

Directory of Open Access Journals (Sweden)

S. G. Tsyro

2005-01-01

Full Text Available Inter-comparisons of European air quality models show that regional transport models, including the EMEP (Co-operative Programme for monitoring and evaluation of the long-range transmission of air pollutants in Europe aerosol model, tend to underestimate the observed concentrations of PM10 and PM2.5. Obviously, an accurate representation of the individual aerosol constituents is a prerequisite for adequate calculation of PM concentrations. On the other hand, available measurements on the chemical characterization of ambient particles reveal that full chemical PM mass closure is rarely achieved. The fraction unaccounted for by chemical analysis can comprise as much as 30-40% of gravimetric PM10 or PM2.5 mass. The unaccounted PM mass can partly be due to non-C atoms in organic aerosols and/or due to sampling and measurement artefacts. Moreover, a part of the unaccounted PM mass is likely to consist of water associated with particles. Thus, the gravimetrically measured particle mass does not necessarily represent dry PM10 and PM2.5 mass. This is thought to be one of the reasons for models under-prediction of observed PM, if calculated dry PM10 and PM2.5 concentrations are compared with measurements. The EMEP aerosol model has been used to study to what extent particle-bound water can explain the chemically unidentified PM mass in filter-based particle samples. Water content of PM2.5 and PM10 has been estimated with the model for temperature 20°C and relative humidity 50%, which are conditions required for equilibration of dust-loaded filters according to the Reference method recommended by the European Committee for Standardization (CEN. Model calculations for Europe show that, depending on particle composition, particle-bound water constitutes 20-35% of the annual mean PM10 and PM2.5 concentrations, which is consistent with existing experimental estimates. At two Austrian sites, in Vienna and Streithofen, where daily measurements of PM2.5 mass

Better prognostic marker in ICU - APACHE II, SOFA or SAP II!

Science.gov (United States)

Naqvi, Iftikhar Haider; Mahmood, Khalid; Ziaullaha, Syed; Kashif, Syed Mohammad; Sharif, Asim

2016-01-01

This study was designed to determine the comparative efficacy of different scoring system in assessing the prognosis of critically ill patients. This was a retrospective study conducted in medical intensive care unit (MICU) and high dependency unit (HDU) Medical Unit III, Civil Hospital, from April 2012 to August 2012. All patients over age 16 years old who have fulfilled the criteria for MICU admission were included. Predictive mortality of APACHE II, SAP II and SOFA were calculated. Calibration and discrimination were used for validity of each scoring model. A total of 96 patients with equal gender distribution were enrolled. The average APACHE II score in non-survivors (27.97+8.53) was higher than survivors (15.82+8.79) with statistically significant p value (discrimination power than SAP II and SOFA.

Copper(II) Binding Sites in N-Terminally Acetylated α-Synuclein: A Theoretical Rationalization.

Science.gov (United States)

Ramis, Rafael; Ortega-Castro, Joaquín; Vilanova, Bartolomé; Adrover, Miquel; Frau, Juan

2017-08-03

The interactions between N-terminally acetylated α-synuclein and Cu(II) at several binding sites have been studied with DFT calculations, specifically with the M06 hybrid functional and the ωB97X-D DFT-D functional. In previous experimental studies, Cu(II) was shown to bind several α-synuclein residues, including Met1-Asp2 and His50, forming square planar coordination complexes. Also, it was determined that a low-affinity binding site exists in the C-terminal domain, centered on Asp121. However, in the N-terminally acetylated protein, present in vivo, the Met1 site is blocked. In this work, we simplify the representation of the protein by modeling each experimentally found binding site as a complex between an N-terminally acetylated α-synuclein dipeptide (or several independent residues) and a Cu(II) cation, and compare the results with a number of additional, structurally analogous sites not experimentally found. This way of representing the binding sites, although extremely simple, allows us to reproduce experimental results and to provide a theoretical rationale to explain the preference of Cu(II) for certain sites, as well as explicit geometrical structures for the complexes formed. These results are important to understand the interactions between α-synuclein and Cu(II), one of the factors inducing structural changes in the protein and leading to aggregated forms of it which may play a role in neurodegeneration.

Calculation of the magnetic flux density distribution in type-II superconductors with finite thickness and well-defined geometry

International Nuclear Information System (INIS)

Forkl, A.; Kronmueller, H.

1995-01-01

The distribution of the critical current density j c (r) in hard type-II superconductors depends strongly on their sample geometry. Rules are given for the construction of j c (r). Samples with homogeneous thickness are divided into cakelike regions with a unique current direction. The spatial magnetic flux density distribution and the magnetic polarization of such a cakelike unit cell with homogeneous current density are calculated analytically. The magnetic polarization and magnetic flux density distribution of a superconductor in the mixed state is then given by an adequate superposition of the unit cell solutions. The theoretical results show good agreement with magneto-optically determined magnetic flux density distributions of a quadratic thin superconducting YBa 2 Cu 3 O 7-x film. The current density distribution is discussed for several sample geometries

Heat transfer calculations on the KNK II emergency cooling system

International Nuclear Information System (INIS)

Vossebrecker, H.; Groenefeld, G.

1976-12-01

The Licensing Authority had demanded that in case of the change of the KNK thermal core into a fast core the decay heat removal system must be improved by a diverse and spatially separated emergency cooling system. In order to meet this requirement an existing nitrogen system of the facility is extended in such a manner that the decay heat will be removed by a nitrogen flow passing through the gap between reactor vessel and guard vessel. The heat transport from the core to the vessel is accomplished by natural convection flow rates which are generated by density differences between the hot core subassemblies, the reflector subassemblies and other passages between the upper and the lower plenum. The calculations show that the maximum temperatures in the core do not reach the sodium boiling-point. The maximum vessel temperature is 673 deg. C. In this report the function of the emergency cooling system and the methods of calculation are described, the input data and the results are stated and it is shown that the calculated temperatures are conservative [de

The extraction constant of mercury(II) o-o'-dimethyldithizonate into toluene

NARCIS (Netherlands)

Jütte, B.A.H.G.; Agterdenbos, J.; Welle, R.A. van der

An attempt was made to determine spectrophotometrically the extraction constant of mercury(II) o-o'-dimethyldithizonate into toluene by means of a known excess of iodide as a masking agent. The results found, however, could not be explained by a simple reaction between mercury(II)

Selective Hg(II) adsorption from aqueous solutions of Hg(II) and Pb(II) by hydrolyzed acrylamide-grafted PET films.

Science.gov (United States)

Rahman, Nazia; Sato, Nobuhiro; Sugiyama, Masaaki; Hidaka, Yoshiki; Okabe, Hirotaka; Hara, Kazuhiro

2014-01-01

Selective Hg(II) adsorption from aqueous solutions of Hg(II) and Pb(II) using hydrolyzed acrylamide (AAm)-grafted polyethylene terephthalate (PET) films was examined to explore the potential reuse of waste PET materials. Selective recovery of Hg(II) from a mixture of soft acids with similar structure, such as Hg(II) and Pb(II), is important to allow the reuse of recovered Hg(II). An adsorbent for selective Hg(II) adsorption was prepared by γ-ray-induced grafting of AAm onto PET films followed by partial hydrolysis through KOH treatment. The adsorption capacity of the AAm-grafted PET films for Hg(II) ions increased from 15 to 70 mg/g after partial hydrolysis because of the reduction of hydrogen bonding between -CONH2 groups and the corresponding improved access of metal ions to the amide groups. The prepared adsorbent was characterized by Fourier transform infrared spectroscopy and scanning electron microscopy. The absorbent film showed high selectivity for the adsorption of Hg(II) over Pb(II) throughout the entire initial metal concentration range (100-500 mg/L) and pH range (2.2-5.6) studied. The high selectivity is attributed to the ability of Hg(II) ions to form covalent bonds with the amide groups. The calculated selectivity coefficient for the adsorbent binding Hg(II) over Pb(II) was 19.2 at pH 4.5 with an initial metal concentration of 100 mg/L. Selective Hg(II) adsorption equilibrium data followed the Langmuir model and kinetic data were well fitted by a pseudo-second-order equation. The adsorbed Hg(II) and Pb(II) ions were effectively desorbed from the adsorbent film by acid treatment, and the regenerated film showed no marked loss of adsorption capacity upon reuse for selective Hg(II) adsorption.

WIPP Benchmark calculations with the large strain SPECTROM codes

International Nuclear Information System (INIS)

Callahan, G.D.; DeVries, K.L.

1995-08-01

This report provides calculational results from the updated Lagrangian structural finite-element programs SPECTROM-32 and SPECTROM-333 for the purpose of qualifying these codes to perform analyses of structural situations in the Waste Isolation Pilot Plant (WIPP). Results are presented for the Second WIPP Benchmark (Benchmark II) Problems and for a simplified heated room problem used in a parallel design calculation study. The Benchmark II problems consist of an isothermal room problem and a heated room problem. The stratigraphy involves 27 distinct geologic layers including ten clay seams of which four are modeled as frictionless sliding interfaces. The analyses of the Benchmark II problems consider a 10-year simulation period. The evaluation of nine structural codes used in the Benchmark II problems shows that inclusion of finite-strain effects is not as significant as observed for the simplified heated room problem, and a variety of finite-strain and small-strain formulations produced similar results. The simplified heated room problem provides stratigraphic complexity equivalent to the Benchmark II problems but neglects sliding along the clay seams. The simplified heated problem does, however, provide a calculational check case where the small strain-formulation produced room closures about 20 percent greater than those obtained using finite-strain formulations. A discussion is given of each of the solved problems, and the computational results are compared with available published results. In general, the results of the two SPECTROM large strain codes compare favorably with results from other codes used to solve the problems

Two dimensional burn-up calculation of TRIGA core

International Nuclear Information System (INIS)

Persic, A.; Ravnik, M.; Slavic, S.

1996-01-01

TRIGLAV is a new computer program for burn-up calculation of mixed core of research reactors. The code is based on diffusion model in two dimensions and iterative procedure is applied for its solution. The material data used in the model are calculated with the transport program WIMS. In regard to fission density distribution and energy produced by the reactor the burn-up increment of fuel elements is determined. In this paper the calculation model of diffusion constants and burn-up calculation are described and some results of calculations for TRIGA MARK II reactor are presented. (author)

Two Chemically Stable Cd(II Polymers as Fluorescent Sensor and Photocatalyst for Aromatic Dyes

Directory of Open Access Journals (Sweden)

Jun Wang

2018-03-01

Full Text Available Two new 2D Cd(II-based coordination polymers (CPs, viz. [Cd2(H2L2(2,2’-bipy2] (1 and [Cd(L0.5(phen·0.5H2O] (2, have been constructed using ethylene glycol ether bridging tetracarboxylate ligand 5,5′(4,4′-phenylenebis(methyleneoxy diisophthalic acid (H4L. Both CPs behaved as profound fluorescent sensor for Fe3+ ion and nitro-aromatics (NACs, specifically 2,4,6-trinitrophenol (TNP. The stability at elevated temperature and photocatalytic behaviors of both 1 and 2 for photo-decomposition of aromatic dyes have also been explored. An attempt has been made to explore the plausible mechanism related with the decrease in fluorescence intensity of 1 and 2 in presence of NACs using theoretical calculations. Additionally, the probable mechanism of photo catalysis by 1 and 2 to photo-degrade aromatic dyes has been explained using density of states (DOS calculations.

Stability of binary complexes of Pb(II, Cd(II and Hg(II with maleic acid in TX100-water mixtures

Directory of Open Access Journals (Sweden)

M. Ramanaiah

2014-09-01

Full Text Available Binary complexes of maleic acid with toxic metal ions such as Pb(II, Cd(II and Hg(II have been studied in 0.0-2.5% v/v tritonX-100 (TX100 - water media at 303 K at an ionic strength of 0.16 M. The active forms of the ligand are LH2, LH- and L2-. The derived ‘best fit’ chemical speciation models are based on crystallographic R-factors, χ2 and Skewness and Kurtosis factors. The predominant species formed are of the type ML2, ML2H and ML3. The trend in variation of complex stability constants with change in the mole fraction of the medium is explained on the basis of prevailing electrostatic and non-electrostatic forces. The species distribution as a function of pH at different compositions of TX100-water mixtures and plausible speciation equilibria are presented and discussed. DOI: http://dx.doi.org/10.4314/bcse.v28i3.7

Comparative studies on P-vanillin and O-vanillin of 2-hydrazinyl-2-oxo-N-phenylacetamide and their Mn(II) and Co(II) complexes

Science.gov (United States)

Yousef, T. A.; El-Reash, G. M. Abu; El-Tabai, M. N.

2018-05-01

Synthesis of complexes derived from hydrazones derived from both P-vanillin (H2L1) and its isomer O-vanillin (H2L2) of 2-hydrazinyl-2-oxo-N-phenylacetamide that coordinated with high magnetic metal ions of both Mn(II) and Co(II) were performed and characterized by different physicochemical methods, elemental analysis, (1H NMR, IR, and UV-visible spectra), also thermal analysis (TG and DTG) techniques and magnetic measurements. The molecular structures of the ligands and their Mn(II) and Co(II) complexes were optimized theoretically and the quantum chemical parameters were calculated. IR spectra suggest that the H2L1 behaved in a mononegative bidentate manner with both but H2L2 coordinated as mononegative tridentate with both Mn(II) and Co(II). The electronic spectra of the complexes as well as their magnetic moments suggested octahedral geometries for all the isolated complexes. The calculated values of binding energies indicated the stability of complexes is higher than that of ligand. The kinetic and thermodynamic parameters for the different decomposition steps in complexes were calculated using Coats-Redfern and Horowitz-Metzger equations. Moreover, the prepared ligands and their Mn(II) and Co(II) complexes were individually tested against a panel of gram positive Bacillus Subtilis and negative Escherichia coli microscopic organisms. Additionally cytotoxicity assay of two human tumor cell lines namely; hepatocellular carcinoma (liver) HePG-2, and mammary gland (breast) MCF-7 were tested.

Modeling of radionuclide transport through rock formations and the resulting radiation exposure of reference persons. Calculations using Asse II parameters; Modellierung des Transports von Radionukliden durch Gesteinsschichten und der resultierenden Strahlenexposition von Referenzpersonen. Berechnungen mit Parametern der Asse II

Energy Technology Data Exchange (ETDEWEB)

Kueppers, Christian; Ustohalova, Veronika; Steinhoff, Mathias

2012-05-21

The long-term release of radioactivity into the ground water path cannot be excluded for the radioactive waste repository Asse II. The possible radiological consequences were analyzed using a radio-ecological scenario developed by GRS. A second scenario was developed considering the solubility of radionuclides in salt saturated solutions and retarding/retention effects during the radionuclide transport through the cap rock layers. The modeling of possible radiation exposure was based on the lifestyle habits of reference persons. In Germany the calculation procedure for the prediction of radionuclide release from final repositories is not defined by national standards, the used procedures are based on analogue methods from other radiation protection calculations.

Two-dimensional sensitivity calculation code: SENSETWO

International Nuclear Information System (INIS)

Yamauchi, Michinori; Nakayama, Mitsuo; Minami, Kazuyoshi; Seki, Yasushi; Iida, Hiromasa.

1979-05-01

A SENSETWO code for the calculation of cross section sensitivities with a two-dimensional model has been developed, on the basis of first order perturbation theory. It uses forward neutron and/or gamma-ray fluxes and adjoint fluxes obtained by two-dimensional discrete ordinates code TWOTRAN-II. The data and informations of cross sections, geometry, nuclide density, response functions, etc. are transmitted to SENSETWO by the dump magnetic tape made in TWOTRAN calculations. The required input for SENSETWO calculations is thus very simple. The SENSETWO yields as printed output the cross section sensitivities for each coarse mesh zone and for each energy group, as well as the plotted output of sensitivity profiles specified by the input. A special feature of the code is that it also calculates the reaction rate with the response function used as the adjoint source in TWOTRAN adjoint calculation and the calculated forward flux from the TWOTRAN forward calculation. (author)

Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

Science.gov (United States)

Wu, Wei; Fisher, A. J.; Harrison, N. M.; Wang, Hai; Wu, Zhenlin; Gardener, Jules; Heutz, Sandrine; Jones, Tim; Aeppli, Gabriel

2012-12-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine (Cu(II)Pc) crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green's function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α- and β-phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

Subcritical calculation of the nuclear material warehouse

International Nuclear Information System (INIS)

Garcia M, T.; Mazon R, R.

2009-01-01

In this work the subcritical calculation of the nuclear material warehouse of the Reactor TRIGA Mark III labyrinth in the Mexico Nuclear Center is presented. During the adaptation of the nuclear warehouse (vault I), the fuel was temporarily changed to the warehouse (vault II) and it was also carried out the subcritical calculation for this temporary arrangement. The code used for the calculation of the effective multiplication factor, it was the Monte Carlo N-Particle Extended code known as MCNPX, developed by the National Laboratory of Los Alamos, for the particles transport. (Author)

Synthesis, spectral and theoretical studies of Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline.

Science.gov (United States)

Gaber, Mohamed; El-Ghamry, Hoda; Atlam, Faten; Fathalla, Shaimaa

2015-02-25

Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline have been isolated and characterized by elemental analysis, IR, (1)H NMR, EI-mass, UV-vis, molar conductance, magnetic moment measurements and thermogravimetric analysis. The molar conductance values indicated that the complexes are non-electrolytes. The magnetic moment values of the complexes displayed diamagnetic behavior for Pd(II) and Pt(II) complexes and tetrahedral geometrical structure for Ni(II) complex. From the bioinorganic applications point of view, the interaction of the ligand and its metal complexes with CT-DNA was investigated using absorption and viscosity titration techniques. The Schiff-base ligand and its metal complexes have also been screened for their antimicrobial and antitumor activities. Also, theoretical investigation of molecular and electronic structures of the studied ligand and its metal complexes has been carried out. Molecular orbital calculations were performed using DFT (density functional theory) at B3LYP level with standard 6-31G(d,p) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges, reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), chemical potential and Mulliken electronegativity (χ). Copyright © 2014 Elsevier B.V. All rights reserved.

Pt(II) and Pd(II) complexes with ibuprofen hydrazide: Characterization, theoretical calculations, antibacterial and antitumor assays and studies of interaction with CT-DNA

Science.gov (United States)

Manzano, Carlos M.; Bergamini, Fernando R. G.; Lustri, Wilton R.; Ruiz, Ana Lúcia T. G.; de Oliveira, Ellen C. S.; Ribeiro, Marcos A.; Formiga, André L. B.; Corbi, Pedro P.

2018-02-01

Palladium(II) and platinum(II) complexes with a hydrazide derivative of ibuprofen (named HIB) were synthesized and characterized by chemical and spectroscopic methods. Elemental and thermogravimetric analyses, as well as ESI-QTOF-MS studies for both complexes, confirmed a 1:2:2 metal/HIB/Cl- molar ratio. The crystal structure of the palladium(II) complex was solved by single crystal X-ray diffractometric analysis, which permitted identifying the coordination formula [PdCl2(HIB)2]. Crystallographic studies also indicate coordination of HIB to the metal by the NH2 group. Nuclear magnetic resonance and infrared spectroscopies reinforced the coordination observed in the crystal structure and suggested that the platinum(II) complex presents similar coordination modes and structure when compared with the Pd(II) complex. The complexes had their structures optimized with the aid of DFT methods. In vitro antiproliferative assays showed that the [PdCl2(HIB)2] complex is active over ovarian cancer cell line OVCAR-03, while biophysical studies indicated its capacity to interact with CT-DNA. The complexes were inactive over Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa bacterial strains.

Parameters calculation of shielding experiment

International Nuclear Information System (INIS)

Gavazza, S.

1986-02-01

The radiation transport methodology comparing the calculated reactions and dose rates for neutrons and gama-rays, with experimental measurements obtained on iron shield, irradiated in the YAYOI reactor is evaluated. The ENDF/B-IV and VITAMIN-C libraries and the AMPX-II modular system, for cross sections generation collapsed by the ANISN code were used. The transport calculations were made using the DOT 3.5 code, adjusting the boundary iron shield source spectrum to the reactions and dose rates, measured at the beginning of shield. The neutron and gamma ray distributions calculated on the iron shield presented reasonable agreement with experimental measurements. An experimental arrangement using the IEA-R1 reactor to determine a shielding benchmark is proposed. (Author) [pt

Electron paramagnetic resonance in myoglobin single crystals doped with Cu(II) : conformational changes

International Nuclear Information System (INIS)

Nascimento, O.R.

1976-03-01

Single crystals of sperm whale met-Myoglobin were doped with Cu (II) by immersion in a saturaded solution of NH 3 (SO 4 ) containing diluted Cu (SO 4 ).Two isotropic EPR spectra with different parameters and three anisotropic EPR spectra corresponding to three distinct types of Cu(II) : Mb complexes were identified. A fitting of the angular variation of the EPR spectrum of one of the complexes named here Cu(II)A : Mb was done using a spin Hamiltonian with axial symmetry calculated up to second order which gave the EPR hyperfine parameters.A study of the thermal variation of the complex Cu (II)A : Mb EPR spectrum in the temperature range of 25 0 C to 55 0 C allowed an identification of a conformational variation of the molecule the spectrum evolved from the anisotropic to isotropic spectrum with different parameters. A model of the Cu(II)A : Mb complex is proposed to explain the conformational change of the molecule by means of EPR spectra before and after thermal treatment. The isotropic spectrum obtained with the crystal at 55 0 C presents the EPR parameters very similar to the same parameters obtained with the Cu (II) : Mb complex in aqueous solution at 77 0 K, whereas the isotropic spectra parameters obtained with the dried crystal are quite different. It was possible to identify two different tertiary structures of the myoglobin molecule : one corresponding to the molecule in the crystal at 55 0 C and other to the dry crystal. A slight difference in the crystalline and solution structure of the myoglobin mollecule is observed. (Author) [pt

Characterization of spent EBR-II driver fuel

International Nuclear Information System (INIS)

McKnight, R. D.

1998-01-01

Operations and material control and accountancy requirements for the Fuel Conditioning Facility demand accurate prediction of the mass flow of spent EBR-II driver fuel into the facility. This requires validated calculational tools that can predict the burnup and isotopic distribution in irradiated Zr-alloy fueled driver assemblies. Detailed core-follow depletion calculations have been performed for an extensive series of EBR-II runs to produce a database of material inventories for the spent fuel to be processed. As this fuel is processed, comparison of calculated values with measured data obtained from samples of this fuel is producing a growing set of validation data. A more extensive set of samples and measurements from the initial processing of irradiated driver fuel has produced valuable estimates of the biases and uncertainties in both the measured and calculated values. Results of these comparisons are presented herein and indicate the calculated values adequately predict the mass flows

ISOLA II - A FORTRAN IV code for the calculation of the long-term α- and β-dose distributions in the vicinity of nuclear installations

International Nuclear Information System (INIS)

Huebschmann, W.; Nagel, D.

1975-12-01

The computer code ISOLA is used to calculate the annual radiation doses caused by α- and β-active off-gases in the environment of the Karlsruhe Nuclear Research Center. In the revised version ISOLA II the double Gaussian distribution model is strictly observed. As a consequence, the contribution of activity from neighbour sectors is taken into account. Up to 15 emitters may be coped with simultaneously. The emission rates are considered to be constant during the given time interval. Optionally either the isodoses chart of a specified area (for instance a square 20 by 20 km) or a list of doses calculated at up to 2,000 locations (for instance the living areas) in the environment may be set up. Input and output are shown for a specific case. (orig.) [de

Experiment CATETO II

International Nuclear Information System (INIS)

Hendriks, J.A.; Freudenreich, W.E.

1994-03-01

In the irradiation experiment CATETO II different reduced activation (RA) steels will be irradiated up to 2.5 dpa at a temperature of 300 C. The results of the calculation of the nuclear constants, the reactivity effect, and the activity of the steel samples are presented. (orig.)

Testing of a one dimensional model for Field II calibration

DEFF Research Database (Denmark)

Bæk, David; Jensen, Jørgen Arendt; Willatzen, Morten

2008-01-01

Field II is a program for simulating ultrasound transducer fields. It is capable of calculating the emitted and pulse-echoed fields for both pulsed and continuous wave transducers. To make it fully calibrated a model of the transducer’s electro-mechanical impulse response must be included. We...... examine an adapted one dimensional transducer model originally proposed by Willatzen [9] to calibrate Field II. This model is modified to calculate the required impulse responses needed by Field II for a calibrated field pressure and external circuit current calculation. The testing has been performed...... to the calibrated Field II program for 1, 4, and 10 cycle excitations. Two parameter sets were applied for modeling, one real valued Pz27 parameter set, manufacturer supplied, and one complex valued parameter set found in literature, Alguer´o et al. [11]. The latter implicitly accounts for attenuation. Results show...

Measurements and calculations for determination of discharge of 41Ar from IFEs research reactor JEEP II at Kjeller, Norway

International Nuclear Information System (INIS)

Raaum, A.; Straelberg, E.

2003-01-01

41 Ar is formed by neutron irradiation of 40 Ar, which occurs naturally in air with a concentration of 9300 ppm. The discharge of 41 Ar from IFEs research reactor Jeep II is yearly reported to the Norwegian Radiation Protection Authority (NRPA). Until year 2000 the reported values were based on theoretical calculations of produced 41 Ar per operating hour of 6.8 GBq/h. During 2000 and 2001 the reactor was upgraded to increase the irradiation capacity and to meet the markets demand for irradiation of 5'Si-crystalls. After the upgrading, measurements and calculations were initiated to determine the new discharge rate for 41 Ar. During reactor operation an approximately constant discharge of 41 Ar is expected, mainly due to irradiation of air in open beam channels. In addition 41 Ar is released from irradiation pockets when they are opened to transfer samples in and out during reactor stop. The new value for discharge rate was determined from measurements of air samples from the discharge channel during operation and theoretical calculations of the release from the irradiation pockets. The new discharge rate was determined to 5.9 ± 0.5 GBq/h, which is a small reduction compared to the former value of 6.8 GBq/h. A small reduction in discharge rate was expected because the number of air-filled irradiation pockets was reduced after the upgrading. In a normal year the discharge of 41 Ar will be about 2 % of the Institutes discharge permission. (orig.)

Complete amino acid sequence of a Lolium perenne (perennial rye grass) pollen allergen, Lol p II.

Science.gov (United States)

Ansari, A A; Shenbagamurthi, P; Marsh, D G

1989-07-05

The complete amino acid sequence of a Lolium perenne (rye grass) pollen allergen, Lol p II was determined by automated Edman degradation of the protein and selected fragments. Cleavage of the protein by enzymatic and chemical techniques established an unambiguous sequence for the protein. Lol p II contains 97 amino acid residues, with a calculated molecular weight of 10,882. The protein lacks cysteine and glutamine and shows no evidence of glycosylation. Theoretical predictions by Fraga's (Fraga, S. (1982) Can. J. Chem. 60, 2606-2610) and Hopp and Woods' (Hopp, T. P., and Woods, K. R. (1981) Proc. Natl. Acad. Sci. U.S.A. 78, 3824-3828) methods indicate the presence of four hydrophilic regions, which may contribute to sequential or parts of conformational B-cell epitopes. Analysis of amphipathic regions by Berzofsky's method indicates the presence of a highly amphipathic region, which may contain, or contribute to, an Ia/T-cell epitope. This latter segment of Lol p II was found to be highly homologous with an antibody-binding segment of the major rye allergen Lol p I and may explain why immune responsiveness to both the allergens is associated with HLA-DR3.

How much of the difference in life expectancy between Scottish cities does deprivation explain?

Science.gov (United States)

Seaman, R; Mitchell, R; Dundas, R; Leyland, A H; Popham, F

2015-10-16

Glasgow's low life expectancy and high levels of deprivation are well documented. Studies comparing Glasgow to similarly deprived cities in England suggest an excess of deaths in Glasgow that cannot be accounted for by deprivation. Within Scotland comparisons are more equivocal suggesting deprivation could explain Glasgow's excess mortality. Few studies have used life expectancy, an intuitive measure that quantifies the between-city difference in years. This study aimed to use the most up-to-date data to compare Glasgow to other Scottish cities and to (i) evaluate whether deprivation could account for lower life expectancy in Glasgow and (ii) explore whether the age distribution of mortality in Glasgow could explain its lower life expectancy. Sex specific life expectancy was calculated for 2007-2011 for the population in Glasgow and the combined population of Aberdeen, Dundee and Edinburgh. Life expectancy was calculated for deciles of income deprivation, based on the national ranking of datazones, using the Scottish Index of Multiple Deprivation. Life expectancy in Glasgow overall, and by deprivation decile, was compared to that in Aberdeen, Dundee and Edinburgh combined, and the life expectancy difference decomposed by age using Arriaga's discrete method. Life expectancy for the whole Glasgow population was lower than the population of Aberdeen, Dundee and Edinburgh combined. When life expectancy was compared by national income deprivation decile, Glasgow's life expectancy was not systematically lower, and deprivation accounted for over 90 % of the difference. This was reduced to 70 % of the difference when carrying out sensitivity analysis using city-specific income deprivation deciles. In both analyses life expectancy was not systematically lower in Glasgow when stratified by deprivation. Decomposing the differences in life expectancy also showed that the age distribution of mortality was not systematically different in Glasgow after accounting for deprivation

Nuclear fuel cycle cost and cost calculation

International Nuclear Information System (INIS)

Schmiedel, P.; Schricker, W.

1975-01-01

Four different methods of calculating the cost of the fuel cycle are explained, starting from the individual cost components with their specific input data. The results (for LWRs) are presented in tabular form and in the form of diagrams. (RB) [de

Synthesis, spectral and theoretical studies of Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2‧-hydroxynaphyhaline

Science.gov (United States)

Gaber, Mohamed; El-Ghamry, Hoda; Atlam, Faten; Fathalla, Shaimaa

2015-02-01

Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2‧-hydroxynaphthaline have been isolated and characterized by elemental analysis, IR, 1H NMR, EI-mass, UV-vis, molar conductance, magnetic moment measurements and thermogravimetric analysis. The molar conductance values indicated that the complexes are non-electrolytes. The magnetic moment values of the complexes displayed diamagnetic behavior for Pd(II) and Pt(II) complexes and tetrahedral geometrical structure for Ni(II) complex. From the bioinorganic applications point of view, the interaction of the ligand and its metal complexes with CT-DNA was investigated using absorption and viscosity titration techniques. The Schiff-base ligand and its metal complexes have also been screened for their antimicrobial and antitumor activities. Also, theoretical investigation of molecular and electronic structures of the studied ligand and its metal complexes has been carried out. Molecular orbital calculations were performed using DFT (density functional theory) at B3LYP level with standard 6-31G(d,p) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges, reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), chemical potential and Mulliken electronegativity (χ).

Role of dust in H II regions

International Nuclear Information System (INIS)

Sarazin, C.L.

1975-01-01

The purpose of this dissertation is to determine quantitatively the effects of U.V. absorbing dust on H II regions, and compare these effects with observations. Many observations indicate that dust grains are present within H II regions. An analytic theory is presented which describes all three of the effects of dust in H II regions. Although this model is relatively crude, it is useful in determining the approximate size of the modifications due to dust. In order to explore this problem more carefully, detailed numerical models of H II regions with dust were constructed. The ionization and thermal structure of these model H II regions is discussed. The observational consequences of the presence of dust are explored; the optical line intensities, radio continuum and line fluxes, and infrared emission of model H II regions with dust are given. These numerical models are compared with observations of diffuse nebulae. The optical line ratios are compared to several nearby bright H II regions, and it is found that the dust models may explain several anomalies in their spectrum

Singularity fitting in hydrodynamical calculations II

International Nuclear Information System (INIS)

Richtmyer, R.D.; Lazarus, R.B.

1975-09-01

This is the second report in a series on the development of techniques for the proper handling of singularities in fluid-dynamical calculations; the first was called Progress Report on the Shock-Fitting Project. This report contains six main results: derivation of a free-surface condition, which relates the acceleration of the surface with the gradient of the square of the sound speed just behind it; an accurate method for the early and middle stages of the development of a rarefaction wave, two orders of magnitude more accurate than a simple direct method used for comparison; the similarity theory of the collapsing free surface, where it is shown that there is a two-parameter family of self-similar solutions for γ = 3.9; the similarity theory for the outgoing shock, which takes into account the entropy increase; a ''zooming'' method for the study of the asymptotic behavior of solutions of the full initial boundary-value problem; comparison of two methods for determining the similarity parameter delta by zooming, which shows that the second method is preferred. Future reports in the series will contain discussions of the self-similar solutions for this problem, and for that of the collapsing shock, in more detail and for the full range (1, infinity) of γ; the values of certain integrals related to neutronic and thermonuclear rates near collapse; and methods for fitting shocks, contact discontinuities, interfaces, and free surfaces in two-dimensional flows

The Relationship between Mg ii Broad Emission and Quasar Inclination Angle

Directory of Open Access Journals (Sweden)

Conor Wildy

2017-11-01

Full Text Available Several observed spectral properties of quasars are believed to be influenced by quasar orientation. In this investigation we examine the effect of orientation on the Mg ii line located at 2,798 Å in a sample of 36 radio-loud quasars, with orientation angles having been obtained in a previous study using radio observations. We find no significant relationship between orientation angle and either Mg ii line full-width at half-maximum or equivalent width. The lack of correlation with inclination angle contradicts previous studies which also use radio data as a proxy for inclination angle and suggests the Mg ii emission region does not occupy a disk-like geometry. The lack of correlation with Mg ii equivalent width, however, is reported in at least one previous study. Although the significance is not very strong (86%, there is a possible negative relationship between inclination angle and Fe ii strength which, if true, could explain the Fe ii anti-correlation with [O iii] strength associated with Eigenvector 1. Interestingly, there are objects having almost edge-on inclinations while still exhibiting broad lines. This could be explained by a torus which is either clumpy (allowing sight lines to the central engine or mis-aligned with the accretion disk.

The Relationship between Mg ii Broad Emission and Quasar Inclination Angle

Energy Technology Data Exchange (ETDEWEB)

Wildy, Conor; Czerny, Bozena, E-mail: wildy@cft.edu.pl [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland)

2017-11-14

Several observed spectral properties of quasars are believed to be influenced by quasar orientation. In this investigation we examine the effect of orientation on the Mg ii line located at 2,798 Å in a sample of 36 radio-loud quasars, with orientation angles having been obtained in a previous study using radio observations. We find no significant relationship between orientation angle and either Mg ii line full-width at half-maximum or equivalent width. The lack of correlation with inclination angle contradicts previous studies which also use radio data as a proxy for inclination angle and suggests the Mg ii emission region does not occupy a disk-like geometry. The lack of correlation with Mg ii equivalent width, however, is reported in at least one previous study. Although the significance is not very strong (86%), there is a possible negative relationship between inclination angle and Fe ii strength which, if true, could explain the Fe ii anti-correlation with [O iii] strength associated with Eigenvector 1. Interestingly, there are objects having almost edge-on inclinations while still exhibiting broad lines. This could be explained by a torus which is either clumpy (allowing sight lines to the central engine) or mis-aligned with the accretion disk.

About APPLE II Operation

International Nuclear Information System (INIS)

Schmidt, T.; Zimoch, D.

2007-01-01

The operation of an APPLE II based undulator beamline with all its polarization states (linear horizontal and vertical, circular and elliptical, and continous variation of the linear vector) requires an effective description allowing an automated calculation of gap and shift parameter as function of energy and operation mode. The extension of the linear polarization range from 0 to 180 deg. requires 4 shiftable magnet arrrays, permitting use of the APU (adjustable phase undulator) concept. Studies for a pure fixed gap APPLE II for the SLS revealed surprising symmetries between circular and linear polarization modes allowing for simplified operation. A semi-analytical model covering all types of APPLE II and its implementation will be presented

Biosorption of Cd(II) and Zn(II) by nostoc commune: isotherm and kinetics studies

Energy Technology Data Exchange (ETDEWEB)

Morsy, Fatthy M. [Faculty of Science, Botany Department, Assiut University, Assiut (Egypt); Hassan, Sedky H.A. [Department of Biological Environment, Kangwon National University, Kangwon-do (Korea, Republic of); Koutb, Mostafa [Faculty of Science, Botany Department, Assiut University, Assiut (Egypt); Umm Al-Qura University, Faculty of Applied Science, Biology Department, Mecca (Saudi Arabia)

2011-07-15

In this study, Nostoc commune (cyanobacterium) was used as an inexpensive and efficient biosorbent for Cd(II) and Zn(II) removal from aqueous solutions. The effect of various physicochemical factors on Cd(II) and Zn(II) biosorption such as pH 2.0-7.0, initial metal concentration 0.0-300 mg/L and contact time 0-120 min were studied. Optimum pH for removal of Cd(II) and Zn(II) was 6.0, while the contact time was 30 min at room temperature. The nature of biosorbent and metal ion interaction was evaluated by infrared (IR) technique. IR analysis of bacterial biomass revealed the presence of amino, carboxyl, hydroxyl, and carbonyl groups, which are responsible for biosorption of Cd(II) and Zn (II). The maximum biosorption capacities for Cd(II) and Zn(II) biosorption by N. commune calculated from Langmuir biosorption isotherm were 126.32 and 115.41 mg/g, respectively. The biosorption isotherm for two biosorbents fitted well with Freundlich isotherm than Langmuir model with correlation coefficient (r{sup 2} < 0.99). The biosorption kinetic data were fitted well with the pseudo-second-order kinetic model. Thus, this study indicated that the N. commune is an efficient biosorbent for the removal of Cd(II) and Zn(II) from aqueous solutions. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Modeling Fe II Emission and Revised Fe II (UV) Empirical Templates for the Seyfert 1 Galaxy I Zw 1

Science.gov (United States)

Bruhweiler, F.; Verner, E.

2008-03-01

We use the narrow-lined broad-line region (BLR) of the Seyfert 1 galaxy, I Zw 1, as a laboratory for modeling the ultraviolet (UV) Fe II 2100-3050 Å emission complex. We calculate a grid of Fe II emission spectra representative of BLR clouds and compare them with the observed I Zw 1 spectrum. Our predicted spectrum for log [nH/(cm -3) ] = 11.0, log [ΦH/(cm -2 s-1) ] = 20.5, and ξ/(1 km s-1) = 20, using Cloudy and an 830 level model atom for Fe II with energies up to 14.06 eV, gives a better fit to the UV Fe II emission than models with fewer levels. Our analysis indicates (1) the observed UV Fe II emission must be corrected for an underlying Fe II pseudocontinuum; (2) Fe II emission peaks can be misidentified as that of other ions in active galactic nuclei (AGNs) with narrow-lined BLRs possibly affecting deduced physical parameters; (3) the shape of 4200-4700 Å Fe II emission in I Zw 1 and other AGNs is a relative indicator of narrow-line region (NLR) and BLR Fe II emission; (4) predicted ratios of Lyα, C III], and Fe II emission relative to Mg II λ2800 agree with extinction corrected observed I Zw 1 fluxes, except for C IV λ1549 (5) the sensitivity of Fe II emission strength to microturbulence ξ casts doubt on existing relative Fe/Mg abundances derived from Fe II (UV)/Mg II flux ratios. Our calculated Fe II emission spectra, suitable for BLRs in AGNs, are available at http://iacs.cua.edu/people/verner/FeII. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 05-26555.

Calculating lattice thermal conductivity: a synopsis

Science.gov (United States)

Fugallo, Giorgia; Colombo, Luciano

2018-04-01

We provide a tutorial introduction to the modern theoretical and computational schemes available to calculate the lattice thermal conductivity in a crystalline dielectric material. While some important topics in thermal transport will not be covered (including thermal boundary resistance, electronic thermal conduction, and thermal rectification), we aim at: (i) framing the calculation of thermal conductivity within the general non-equilibrium thermodynamics theory of transport coefficients, (ii) presenting the microscopic theory of thermal conduction based on the phonon picture and the Boltzmann transport equation, and (iii) outlining the molecular dynamics schemes to calculate heat transport. A comparative and critical addressing of the merits and drawbacks of each approach will be discussed as well.

A Comparative Study on the Sorption Characteristics of Pb(II and Hg(II onto Activated Carbon

Directory of Open Access Journals (Sweden)

N. Muthulakshmi Andal

2010-01-01

Full Text Available Biosorption equilibrium and kinetics of Pb(II and Hg(II on coconut shell carbon (CSC were investigated by batch equilibration method. The effects of pH, adsorbent dosage, contact time, temperature and initial concentration of Pb(II and Hg(II on the activated carbon of coconut shell wastes were studied. Maximum adsorption of Pb(II occurred at pH 4.5 and Hg(II at pH 6. The sorptive mechanism followed the pseudo second order kinetics. The equilibrium data were analysed by Langmuir, Freundlich and Dubinin-Radushkevich isotherm models. The equilibration data fitted well with both Langmuir and Freundlich isotherm model. The Langmuir adsorption capacity for Pb(II was greater than Hg(II. The mean free energy of adsorption calculated from Dubinin-Radushkevich (D-R isotherm model indicated that the adsorption of metal ions was found to be by chemical ion exchange. Thermodynamic parameter showed that the sorption process of Pb(II onto SDC was feasible, spontaneous and endothermic under studied conditions. A comparison was evaluated for the two metals.

ynthesis, theoretical study on Zinc (II and Ni(II complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl thiosemicarbazone

Directory of Open Access Journals (Sweden)

Fatma Kandemirli

2012-03-01

Full Text Available Zinc(II and nickel(II-complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl thiosemicarbazone] (H2MICP were synthesized and characterized by infrared, ultraviolet and 1H-NMR spectroscopies as well as elemental analysis. Model of H2MICP and its zinc(II and nickel(II-complexes were optimized with B3LYP method using 6-31G(d,p, 6-311G(d,p, 6-311++G(d,p, 6-311++G(2d,2p basis sets. The calculated 1H-NMR, UV and IR spectra data were compared with experimental results. In addition to the Natural Bond Orbital (NBO analysis of H2MICP and its Zinc(II and Nickel(II complexes, Fukui functions of H2MICP were also reported.

CALCULATING THE HABITABLE ZONE OF BINARY STAR SYSTEMS. II. P-TYPE BINARIES

International Nuclear Information System (INIS)

Haghighipour, Nader; Kaltenegger, Lisa

2013-01-01

We have developed a comprehensive methodology for calculating the circumbinary habitable zone (HZ) in planet-hosting P-type binary star systems. We present a general formalism for determining the contribution of each star of the binary to the total flux received at the top of the atmosphere of an Earth-like planet and use the Sun's HZ to calculate the inner and outer boundaries of the HZ around a binary star system. We apply our calculations to the Kepler's currently known circumbinary planetary systems and show the combined stellar flux that determines the boundaries of their HZs. We also show that the HZ in P-type systems is dynamic and, depending on the luminosity of the binary stars, their spectral types, and the binary eccentricity, its boundaries vary as the stars of the binary undergo their orbital motion. We present the details of our calculations and discuss the implications of the results

CALCULATING THE HABITABLE ZONE OF BINARY STAR SYSTEMS. II. P-TYPE BINARIES

Energy Technology Data Exchange (ETDEWEB)

Haghighipour, Nader [Institute for Astronomy and NASA Astrobiology Institute, University of Hawaii-Manoa, Honolulu, HI 96822 (United States); Kaltenegger, Lisa [MPIA, Koenigstuhl 17, Heidelberg, D-69117 (Germany)

2013-11-10

We have developed a comprehensive methodology for calculating the circumbinary habitable zone (HZ) in planet-hosting P-type binary star systems. We present a general formalism for determining the contribution of each star of the binary to the total flux received at the top of the atmosphere of an Earth-like planet and use the Sun's HZ to calculate the inner and outer boundaries of the HZ around a binary star system. We apply our calculations to the Kepler's currently known circumbinary planetary systems and show the combined stellar flux that determines the boundaries of their HZs. We also show that the HZ in P-type systems is dynamic and, depending on the luminosity of the binary stars, their spectral types, and the binary eccentricity, its boundaries vary as the stars of the binary undergo their orbital motion. We present the details of our calculations and discuss the implications of the results.

Output voltage calculations in double barrier magnetic tunnel junctions with asymmetric voltage behavior

KAUST Repository

Useinov, Arthur

2011-10-22

In this paper we study the asymmetric voltage behavior (AVB) of the tunnel magnetoresistance (TMR) for single and double barrier magnetic tunnel junctions (MTJs) in range of a quasi-classical free electron model. Numerical calculations of the TMR-V curves, output voltages and I-V characteristics for negative and positive values of applied voltages were carried out using MTJs with CoFeB/MgO interfaces as an example. Asymmetry of the experimental TMR-V curves is explained by different values of the minority and majority Fermi wave vectors for the left and right sides of the tunnel barrier, which arises due to different annealing regimes. Electron tunneling in DMTJs was simulated in two ways: (i) Coherent tunneling, where the DMTJ is modeled as one tunnel system and (ii) consecutive tunneling, where the DMTJ is modeled by two single barrier junctions connected in series. © 2012 Elsevier B.V. All rights reserved.

Engineering calculations in radiative heat transfer

CERN Document Server

Gray, W A; Hopkins, D W

1974-01-01

Engineering Calculations in Radiative Heat Transfer is a six-chapter book that first explains the basic principles of thermal radiation and direct radiative transfer. Total exchange of radiation within an enclosure containing an absorbing or non-absorbing medium is then described. Subsequent chapters detail the radiative heat transfer applications and measurement of radiation and temperature.

Digital logic circuit design with ALTERA MAX+PLUS II

International Nuclear Information System (INIS)

Lee, Seung Ho; Park, Yong Su; Park, Gun Jong; Lee, Ju Heon

2006-09-01

This book is composed of five parts. The first part has introduction of ALTERA MAX+PLUS II and graphic editor, text editor, compiler, waveform editor simulator and timing analyzer of it. The second part is about direction of digital logic circuit design with training kit. The third part has grammar and practice of VHDL in ALTERA MAX+PLUS II including example and history of VHDL. The fourth part shows the design example of digital logic circuit by VHDL of ALTERA MAX+PLUS II which lists designs of adder and subtractor, code converter, counter, state machine and LCD module. The last part explains design example of digital logic circuit by graphic editor in ALTERA MAX+PLUS II.

Calculation of the muon contamination in a {pi}- meson beam; Calcul de la contamination en muons d'un faisceau de mesons {pi}

Energy Technology Data Exchange (ETDEWEB)

Tran, A H [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1965-07-01

We present here a method for calculating the {mu} contamination of a {pi}-meson beam which is parallel and of cylindrical symmetry, and also the so-called 'CONTAMU' programme which makes it possible to carry out this calculation. An evaluation of the {mu} contamination is necessary for correcting the experimental values (gross) of the cross-sections of the various reactions using the {pi}-meson beam as a beam of incident particles. The following two cases are dealt with: 1 - The beam is defined by an S{sub 1} counter: the {mu} contamination is calculated when the beam passes through this counter. 2 - The beam is defined by 2 counters, S{sub 1} and S{sub 2}: the {mu} contamination is calculated when the beam passes through the 2 counters successively. After presenting the problem in the first introductory paragraph, we deal in detail in paragraph II with the calculation, following the order of the programme. At the end of paragraph II will be found definitions of a certain number of values which the programme calculates; these are the values of the contamination in one of the two preceding cases integrated in certain well-defined disintegration volumes. In paragraph III is given as an example a table of results for a few values of the parameters. The listing of the 'CONTAMU' programme is given in the appendix. This programme was established in 1963 for correcting the experimental values of the cross-sections obtained during an experiment carried out on the synchrotron Saturne by the Falk-Vairant group. (author) [French] Nous presentons ici une methode de calcul de la contamination en {mu} dans un faisceau de mesons {pi} parallele et a symetrie cylindrique, ainsi que le programme, appele 'CONTAMU', qui permet d'effectuer ce calcul. L'estimation de la contamination en {mu} est necessaire pour faire des corrections aux valeurs experimentales (brutes) des sections efficaces des differentes reactions utilisant le faisceau de mesons {pi} comme faisceau de particules

High precision measurements of hyperfine structure in Tm II, N2+ and Sc II

International Nuclear Information System (INIS)

Mansour, N.B.; Dinneen, T.P.; Young, L.

1988-01-01

We have applied the technique of collinear fast-ion-beam laser spectroscopy to measure the hyperfine structure (hfs) in Sc II, Tm II and N 2 + . Laser induced fluorescence was observed from a 50 keV ion beam which was superimposed with the output of an actively stabilized ring dye laser (rms bandwidth 2 and the excited 3d4p configuration of Sc II and in the 4f 13 6s and 4f 13 5d configurations of the Tm II. The fine and hyperfine structure of N 2 + has been observed in the (0,1) and (1,2) band of B 2 Σ/sub u/ + /minus/X 2 Σ/sub g/ + system. Higher resolution measurements of the metastable 3d 2 configuration in Sc II were also made by laser-rf double resonance. The experimental results will be compared with those obtained by multiconfiguration Hartree-Fock ab-initio calculations. 15 refs., 4 figs., 5 tabs

Adsorption and thermodynamic studies of Cu(II) and Zn(II) on organofunctionalized-kaolinite

International Nuclear Information System (INIS)

Guerra, Denis Lima; Airoldi, Claudio; Sousa, Kaline S. de

2008-01-01

Kaolinite-bearing clay samples from Perus, Sao Paulo state, Brazil, were used for chemical modification process with dimethyl sulfoxide and organofunctionalized with the silyating agent (RO) 3 Si(CH 2 ) 3 NH(CH 2 ) 2 NH 2 in the present study. The resulting material and natural kaolinite were subjected adsorpion process with Cu(II) and Zn(II) from aqueous solution at pH 6.0 and controlated temperature of 298 K. The Langmuir adsorption isotherm model has been applied to fit the experimental data. The results showed that the chemical modification process increases the basal spacing of the natural kaolinite from 0.711 to 0.955 nm. The energetic effects caused by Cu(II) and Zn(II) interactions were determined through calorimetric titration at the solid-liquid interface and gave a net thermal effect that enabled the calculation of the exothermic values and the equilibrium constant

Preeminence and prerequisites of sample size calculations in clinical trials

OpenAIRE

Richa Singhal; Rakesh Rana

2015-01-01

The key components while planning a clinical study are the study design, study duration, and sample size. These features are an integral part of planning a clinical trial efficiently, ethically, and cost-effectively. This article describes some of the prerequisites for sample size calculation. It also explains that sample size calculation is different for different study designs. The article in detail describes the sample size calculation for a randomized controlled trial when the primary out...

Probing HeII Reionization at z>3.5 with Resolved HeII Lyman Alpha Forest Spectra

Science.gov (United States)

Worseck, Gabor

2017-08-01

The advent of GALEX and COS have revolutionized our view of HeII reionization, the final major phase transition of the intergalactic medium. COS spectra of the HeII Lyman alpha forest have confirmed with high confidence the high HeII transmission that signifies the completion of HeII reionization at z 2.7. However, the handful of z>3.5 quasars observed to date show a set of HeII transmission 'spikes' and larger regions with non-zero transmission that suggest HeII reionization was well underway by z=4. This is in striking conflict with predictions from state-of-the-art radiative transfer simulations of a HeII reionization driven by bright quasars. Explaining these measurements may require either faint quasars or more exotic sources of hard photons at z>4, with concomitant implications for HI reionization. However, many of the observed spikes are unresolved in G140L spectra and are significantly impacted by Poisson noise. Current data cannot reliably probe the ionization state of helium at z>3.5.We request 41 orbits to obtain science-grade G130M spectra of the two UV-brightest HeII-transmitting QSOs at z>3.5 to confirm and resolve their HeII transmission spikes as an unequivocal test of early HeII reionization. These spectra are complemented by recently obtained data from 8m telescopes: (1) Echelle spectra of the coeval HI Lya forest to map the underlying density field that modulates the HeII absorption, and (2) Our dedicated survey for foreground QSOs that may source the HeII transmission. Our recent HST programs revealed the only two viable targets to resolve the z>3.5 HeII Lyman alpha forest, and to conclusively solve this riddle.

Temperature calculation in fire safety engineering

CERN Document Server

Wickström, Ulf

2016-01-01

This book provides a consistent scientific background to engineering calculation methods applicable to analyses of materials reaction-to-fire, as well as fire resistance of structures. Several new and unique formulas and diagrams which facilitate calculations are presented. It focuses on problems involving high temperature conditions and, in particular, defines boundary conditions in a suitable way for calculations. A large portion of the book is devoted to boundary conditions and measurements of thermal exposure by radiation and convection. The concepts and theories of adiabatic surface temperature and measurements of temperature with plate thermometers are thoroughly explained. Also presented is a renewed method for modeling compartment fires, with the resulting simple and accurate prediction tools for both pre- and post-flashover fires. The final chapters deal with temperature calculations in steel, concrete and timber structures exposed to standard time-temperature fire curves. Useful temperature calculat...

Comparative study of Hg(II) adsorption by thiol- and hydroxyl-containing bifunctional montmorillonite and vermiculite

Energy Technology Data Exchange (ETDEWEB)

Tran, Lytuong [College of Environment and Energy, South China University of Technology, Guangzhou 510006 (China); The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, Guangzhou 510006 (China); QuangBinh University, QuangBinh (Viet Nam); Wu, Pingxiao, E-mail: pppxwu@scut.edu.cn [College of Environment and Energy, South China University of Technology, Guangzhou 510006 (China); The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, Guangzhou 510006 (China); The Key Laboratory of Environmental Protection and Eco-Remediation of Guangdong Regular Higher Education Institutions (China); Zhu, Yajie; Liu, Shuai; Zhu, Nengwu [College of Environment and Energy, South China University of Technology, Guangzhou 510006 (China); The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, Guangzhou 510006 (China)

2015-11-30

Graphical abstract: - Highlights: • Novel adsorbents were prepared by functionalization with BAL to remove Hg(II). • Thiol and hydroxyl groups contributed to the enhancement of Hg(II) removal. • BAL-Vm showed the most adsorption capacity of Hg(II). • The adsorption mechanism was discussed based on the adsorption behaviors. - Abstract: A novel approach to prepare adsorbents for Hg(II) uptake from aqueous media based on the grafting of dimercaprol (BAL), containing thiol and hydroxyl groups, onto the natural montmorillonite and vermiculite was investigated concerning the evaluation of the adsorption capacity. The kinetic study showed that the adsorption process abided by pseudo-second-order model. The adsorption behavior of Hg(II) onto the obtained samples fitted well with Langmuir isotherm model, exhibiting an enhanced maximum adsorption capacity of 8.57 and 3.21 mg g{sup −1} for BAL-Vm and BAL-Mt, respectively. The feasibility of Hg(II) uptake onto the the samples was studied thermodynamically and the calculated coefficients such as ΔH, ΔS and ΔG indicated a physical and spontaneous process. The pH values and coexisting cations had a great influence on Hg(II) removal, confirming the optimal pH value of 4.0–5.0 and the negative correlation between the ionic strength and the adsorption capacity of Hg(II). In general, BAL-Vm possessed a higher efficiency of Hg(II) uptake than BAL-Mt, contrary to that of the pristine clays. The pristine and functionalized materials were investigated by XRD, FTIR, BET, SEM and zeta potential analysis to gain in-depth insight into the structure and surface morphology. The results showed that BAL was successful grafted on montmorillonite and vermiculite surface, providing plentiful adsorption sites as chelating ligands. The mechanisms of Hg(II) adsorption on these samples could be further explained as ion exchange and electrostatic attraction for Vm and Mt, and formation of complexes for BAL-Vm and BAL-Mt.

Comparative study of Hg(II) adsorption by thiol- and hydroxyl-containing bifunctional montmorillonite and vermiculite

International Nuclear Information System (INIS)

Tran, Lytuong; Wu, Pingxiao; Zhu, Yajie; Liu, Shuai; Zhu, Nengwu

2015-01-01

Graphical abstract: - Highlights: • Novel adsorbents were prepared by functionalization with BAL to remove Hg(II). • Thiol and hydroxyl groups contributed to the enhancement of Hg(II) removal. • BAL-Vm showed the most adsorption capacity of Hg(II). • The adsorption mechanism was discussed based on the adsorption behaviors. - Abstract: A novel approach to prepare adsorbents for Hg(II) uptake from aqueous media based on the grafting of dimercaprol (BAL), containing thiol and hydroxyl groups, onto the natural montmorillonite and vermiculite was investigated concerning the evaluation of the adsorption capacity. The kinetic study showed that the adsorption process abided by pseudo-second-order model. The adsorption behavior of Hg(II) onto the obtained samples fitted well with Langmuir isotherm model, exhibiting an enhanced maximum adsorption capacity of 8.57 and 3.21 mg g −1 for BAL-Vm and BAL-Mt, respectively. The feasibility of Hg(II) uptake onto the the samples was studied thermodynamically and the calculated coefficients such as ΔH, ΔS and ΔG indicated a physical and spontaneous process. The pH values and coexisting cations had a great influence on Hg(II) removal, confirming the optimal pH value of 4.0–5.0 and the negative correlation between the ionic strength and the adsorption capacity of Hg(II). In general, BAL-Vm possessed a higher efficiency of Hg(II) uptake than BAL-Mt, contrary to that of the pristine clays. The pristine and functionalized materials were investigated by XRD, FTIR, BET, SEM and zeta potential analysis to gain in-depth insight into the structure and surface morphology. The results showed that BAL was successful grafted on montmorillonite and vermiculite surface, providing plentiful adsorption sites as chelating ligands. The mechanisms of Hg(II) adsorption on these samples could be further explained as ion exchange and electrostatic attraction for Vm and Mt, and formation of complexes for BAL-Vm and BAL-Mt.

NBI Calculations for the TJ-II Experimental Discharges; Ajustes de los Perfiles Radiales de Densidad y Temperatura para las Descargas con NBI del TJ-II

Energy Technology Data Exchange (ETDEWEB)

Guasp, J.; Fuentes, C.; Liniers, M.

2005-07-01

The density and electron temperature radial profiles, corresponding to the experimental TJ-II campaigns 2003-2004, with NBI, have been fitted to simple functionals in order to allow a fast approximative evaluation for any given density and injected power... The fits have been calculated, separately, for the four possibilities: ECRH and NBI Phases as well as On and Off Axis ECRH injection. The average difference between the experimental profiles for the individual discharges and the fit predictions are around 8% for the density and 10% for the temperature. The behaviour of the predicted profiles with average line density and injected power has been analysed. The central electron temperature decreases monotonically with increasing density and the ECRH phase On Axis central value is clearly higher than the Off axis one. The radial density profiles narrow with increasing density and the NBI On axis case is clearly wider than de Off one. The electron temperature profile widens slightly with increasing density and the width of the On Axix case is lesser than for the Off case in all phases. There exist Fortran subroutines, available at the three CIEMAT computers, allowing the fast approximative evaluation of all these profiles. (Author) 8 refs.

Monte Carlo perturbation theory in neutron transport calculations

International Nuclear Information System (INIS)

Hall, M.C.G.

1980-01-01

The need to obtain sensitivities in complicated geometrical configurations has resulted in the development of Monte Carlo sensitivity estimation. A new method has been developed to calculate energy-dependent sensitivities of any number of responses in a single Monte Carlo calculation with a very small time penalty. This estimation typically increases the tracking time per source particle by about 30%. The method of estimation is explained. Sensitivities obtained are compared with those calculated by discrete ordinates methods. Further theoretical developments, such as second-order perturbation theory and application to k/sub eff/ calculations, are discussed. The application of the method to uncertainty analysis and to the analysis of benchmark experiments is illustrated. 5 figures

Overview of TJ-II experiments

International Nuclear Information System (INIS)

Alejaldre, C.; Alonso, J.; Almoguera, L.

2005-01-01

This paper presents an overview of experimental results and progress made in investigating the role of magnetic configuration on stability and transport in the TJ-II stellarator. Global confinement studies have revealed a positive dependence of energy confinement on the rotational transform and plasma density, together with different parametric dependences for metallic and boronised wall conditions. Spontaneous and biasing-induced improved confinement transitions, with some characteristics that resemble those of previously reported H-mode regimes in other stellarator devices, have been observed. Also, magnetic configuration scan experiments have shown an interplay between magnetic structure (rationals, magnetic shear), transport and electric fields. Although the DC radial electric fields are comparable with those expected from neoclassical calculations, additional mechanisms based on neoclassical/turbulent bifurcations and kinetic effects are needed to explain the impact of magnetic topology on flows and radial electric fields. Local transport studies have demonstrated a dependence of plasma diffusivities and convective velocities on plasma density and heating power in consistency with global confinement properties. Hydrocarbon fuelling experiments in configurations with a low order rational value in the rotational transform located in the proximity of the last close flux surface (n = 4/m = 2) have shown the impurity screening properties related to the expected divertor effect. First experiments in NBI plasmas are reported. (author)

Neutronic study of nuclear reactors. Complete calculation of TRIGA MARKII reactor and calculations of fuel temperature coefficients. (Qualification of WIMS code)

International Nuclear Information System (INIS)

Benmansour, L.

1992-01-01

The present work shows a group of results, obtained by a neutronic study, concerning the TRIGA MARK II reactor and LIGHT WATER reactors. These studies aim to make cell and diffusion calculations. WIMS D-4 with extended library and DIXY programs are used and tested for those purposes. We also have proceeded to a qualification of WIMS code based on the fuel temperature coefficient calculations. 33 refs.; 23 figs.; 30 tabs. (author)

ANL calculational methodologies for determining spent nuclear fuel source term

International Nuclear Information System (INIS)

McKnight, R. D.

2000-01-01

Over the last decade Argonne National Laboratory has developed reactor depletion methods and models to determine radionuclide inventories of irradiated EBR-II fuels. Predicted masses based on these calculational methodologies have been validated using available data from destructive measurements--first from measurements of lead EBR-II experimental test assemblies and later using data obtained from processing irradiated EBR-II fuel assemblies in the Fuel Conditioning Facility. Details of these generic methodologies are described herein. Validation results demonstrate these methods meet the FCF operations and material control and accountancy requirements

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications.

Science.gov (United States)

Swerts, Ben; Chibotaru, Liviu F; Lindh, Roland; Seijo, Luis; Barandiaran, Zoila; Clima, Sergiu; Pierloot, Kristin; Hendrickx, Marc F A

2008-04-01

In this article, we present a fragment model potential approach for the description of the crystalline environment as an extension of the use of embedding ab initio model potentials (AIMPs). The biggest limitation of the embedding AIMP method is the spherical nature of its model potentials. This poses problems as soon as the method is applied to crystals containing strongly covalently bonded structures with highly nonspherical electron densities. The newly proposed method addresses this problem by keeping the full electron density as its model potential, thus allowing one to group sets of covalently bonded atoms into fragments. The implementation in the MOLCAS 7.0 quantum chemistry package of the new method, which we call the embedding fragment ab inito model potential method (embedding FAIMP), is reported here, together with results of CASSCF/CASPT2 calculations. The developed methodology is applied for two test problems: (i) the investigation of the lowest ligand field states (2)A1 and (2)B1 of the Cr(V) defect in the YVO4 crystal and (ii) the investigation of the lowest ligand field and ligand-metal charge transfer (LMCT) states at the Mn(II) substitutional impurity doped into CaCO3. Comparison with similar calculations involving AIMPs for all environmental atoms, including those from covalently bounded units, shows that the FAIMP treatment of the YVO4 units surrounding the CrO4(3-) cluster increases the excitation energy (2)B1 → (2)A1 by ca. 1000 cm(-1) at the CASSCF level of calculation. In the case of the Mn(CO3)6(10-) cluster, the FAIMP treatment of the CO3(2-) units of the environment give smaller corrections, of ca. 100 cm(-1), for the ligand-field excitation energies, which is explained by the larger ligands of this cluster. However, the correction for the energy of the lowest LMCT transition is found to be ca. 600 cm(-1) for the CASSCF and ca. 1300 cm(-1) for the CASPT2 calculation.

EBR-II Static Neutronic Calculations by PHISICS / MCNP6 codes

Energy Technology Data Exchange (ETDEWEB)

Paolo Balestra; Carlo Parisi; Andrea Alfonsi

2016-02-01

The International Atomic Energy Agency (IAEA) launched a Coordinated Research Project (CRP) on the Shutdown Heat Removal Tests (SHRT) performed in the '80s at the Experimental fast Breeder Reactor EBR-II, USA. The scope of the CRP is to improve and validate the simulation tools for the study and the design of the liquid metal cooled fast reactors. Moreover, training of the next generation of fast reactor analysts is being also considered the other scope of the CRP. In this framework, a static neutronic model was developed, using state-of-the art neutron transport codes like SCALE/PHISICS (deterministic solution) and MCNP6 (stochastic solution). Comparison between both solutions is briefly illustrated in this summary.

Model calculation for energy loss in ion-surface collisions

International Nuclear Information System (INIS)

Miraglia, J.E.; Gravielle, M.S.

2003-01-01

The so-called local plasma approximation is generalized to deal with projectiles colliding with surfaces of amorphous solids and with a specific crystalline structure (plannar channeling). Energy loss of protons grazingly colliding with aluminum, SnTe alloy, and LiF surfaces is investigated. The calculations agree quite well with previous theoretical results and explain the experimental findings of energy loss for aluminum and SnTe alloy, but they fall short to explain the data for LiF surfaces

A triple-bridged azido-Cu(II) chain compound fine-tuned by mixed carboxylate/ethanol linkers displays slow-relaxation and ferromagnetic order: synthesis, crystal structure, magnetic properties and DFT calculations.

Science.gov (United States)

Liu, Xiangyu; Chen, Sanping; Grancha, Thais; Pardo, Emilio; Ke, Hongshan; Yin, Bing; Wei, Qing; Xie, Gang; Gao, Shengli

2014-11-07

A new azido-Cu(II) compound, [Cu(4-fba)(N3)(C2H5OH)] (4-fba = 4-fluorobenzoic acid) (1), has been synthesized and characterized. The X-ray crystal structure analysis demonstrates that only one crystallographically independent Cu(II) ion in the asymmetric unit of 1 exhibits a stretched octahedral geometry in which two azido N atoms and two carboxylic O atoms locate in the equatorial square, while two ethanol O atoms occupy the apical positions, forming a 1D Cu(II) chain with an alternating triple-bridge of EO-azido, syn,syn-carboxylate, and μ2-ethanol. The title compound consists of ferromagnetically interacting ferromagnetic chains, which exhibit ferromagnetic order (T(c) = 7.0 K). The strong ferromagnetic coupling between adjacent Cu(II) ions within each chain is due to the countercomplementarity of the super-exchange pathways, whereas the ferromagnetic interchain interactions--responsible for the long-range magnetic ordering--are most likely due to the presence of coordinated ethanol molecules establishing hydrogen bonds with neighboring chains. DFT calculations have been performed on compound 1 to offer a qualitative theoretical explanation of the magnetic behavior.

JOYO MK-II core characteristics database

International Nuclear Information System (INIS)

Tabuchi, Shiro; Aoyama, Takafumi; Nagasaki, Hideaki; Kato, Yuichi

1998-12-01

The experimental fast reactor JOYO served as the MK-II irradiation bed core for testing fuel and material for FBR development for 15 years from 1982 to 1997. During the MK-II operation, extensive data were accumulated from the core characteristics tests conducted in thirty-one duty operations and thirteen special test operations. These core management data and core characteristics data were compiled into a database. The code system MAGI has been developed and used for core management of JOYO MK-II, and the core characteristics and the irradiation test conditions were calculated using MAGI on the basis of three dimensional diffusion theory with seven neutron energy groups. The core management data include extensive data, which were recorded on CD-ROM for user convenience. The data are specifications and configurations of the core, and for about 300 driver fuel subassemblies and about 60 uninstrumented irradiation subassemblies are core composition before and after irradiation, neutron flux, neutron fluences, fuel and control rod burn-up, and temperature and power distributions. MK-II core characteristics and test conditions were stored in the database for post analysis. Core characteristics data include excess reactivities, control rod worths, and reactivity coefficients, e.g., temperature, power and burn-up. Test conditions include both measured and calculated data for irradiation conditions. (author)

ISOLA II: a FORTRAN IV program for the calculation of long-term dose distribution in the vicinity of nuclear installations

International Nuclear Information System (INIS)

Huebschmann, W.; Nagel, D.

The computer code ISOLA serves for the annual calculation of the radiation burden of the environment of the Nuclear Research Center at Karlsruhe resulting from the release of alpha-active and beta-active off-gases. In the improved version ISOLA II the model of a double Gaussian Distribution function is strictly-maintained, so that the influence due to neighboring sectors is included. The emissions are assumed to be constant in time during a given time period. The user may select either the print-out of an isodose map for a desired area (for example a map square 20 km on each edge) or he may obtain a list of doses for up to 2000 filed points (for example in the surrounding communities). The input and output forms will be shown by the use of an example

Anisotropic p-f mixing mechanism explaining anomalous magnetic properties in Ce monopnictides

International Nuclear Information System (INIS)

Takahashi, H.; Kasuya, T.

1985-01-01

The indirect f-f-interaction derived from fourth-order perturbation theory with respect to the p-f mixing is calculated using the valence bands obtained by the APW band calculations. The type of the f-f-interactions is described as the coupling through the symmetry exchange under the cubic crystal field, which cannot be written as a simple bilinear type of 4f spin operator. It is necessary to consider the short-range-ordering effect as well as the non-linear effect of the p-f mixing to explain the fact that a type-I antiferromagnetic ordering is established by the second-order transition in CeBi. (author)

Pretest Predictions for Phase II Ventilation Tests

International Nuclear Information System (INIS)

Yiming Sun

2001-01-01

The objective of this calculation is to predict the temperatures of the ventilating air, waste package surface, and concrete pipe walls that will be developed during the Phase II ventilation tests involving various test conditions. The results will be used as inputs to validating numerical approach for modeling continuous ventilation, and be used to support the repository subsurface design. The scope of the calculation is to identify the physical mechanisms and parameters related to thermal response in the Phase II ventilation tests, and describe numerical methods that are used to calculate the effects of continuous ventilation. The calculation is limited to thermal effect only. This engineering work activity is conducted in accordance with the ''Technical Work Plan for: Subsurface Performance Testing for License Application (LA) for Fiscal Year 2001'' (CRWMS M and O 2000d). This technical work plan (TWP) includes an AP-2.21Q, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', activity evaluation (CRWMS M and O 2000d, Addendum A) that has determined this activity is subject to the YMP quality assurance (QA) program. The calculation is developed in accordance with the AP-3.12Q procedure, ''Calculations''. Additional background information regarding this activity is contained in the ''Development Plan for Ventilation Pretest Predictive Calculation'' (DP) (CRWMS M and O 2000a)

I. Nuclear and neutron matter calculations with isobars. II. A model calculation of Fermi liquid parameters for liquid 3He

International Nuclear Information System (INIS)

Ainsworth, T.L.

1983-01-01

The Δ(1232) plays an important role in determining the properties of nuclear and neutron matter. The effects of the Δ resonance are incorporated explicitly by using a coupled channel formalism. A method for constraining a lowest order variational calculation, appropriate when nucleon internal degrees of freedom are made explicity, is presented. Different N-N potentials were calculated and fit to phase shift data and deuteron properties. The potentials were constructed to test the relative importance of the Δ resonance on nuclear properties. The symmetry energy and incompressibility of nuclear matter are generally reproduced by this calculation. Neutron matter results lead to appealing neutron star models. Fermi liquid parameters for 3 He are calculated with a model that includes both direct and induced terms. A convenient form of the direct interaction is obtained in terms of the parameters. The form of the direct interaction ensures that the forward scattering sum rule (Pauli principle) is obeyed. The parameters are adjusted to fit the experimentally determined F 0 /sup s/, F 0 /sup a/, and F 1 /sup s/ Landau parameters. Higher order Landau parameters are calculated by the self-consistent solution of the equations; comparison to experiment is good. The model also leads to a preferred value for the effective mass of 3 He. Of the three parameters only one shows any dependence on pressure. An exact sum rule is derived relating this parameter to a specific summation of Landau parameters

Palladium(II)-catalyzed oxidation of L-tryptophan by ...

Indian Academy of Sciences (India)

Initial addition of the reaction product, hexacyanoferrate(II), does not affect the rate significantly. A plausible mechanistic scheme explaining all the observed kinetic results has been proposed. The final oxidation products are identified as indole-3-acetaldehyde, ammonium ion and carbon dioxide. The rate law associated ...

Explaining socio-demographic differences in disengagement from sports in adolescence.

Science.gov (United States)

Prins, Richard G; Kamphuis, Carlijn B M; van Empelen, Pepijn; Beenackers, Mariëlle A; Brug, Johannes; Mackenbach, Johan P; Oenema, Anke

2013-10-01

The purpose of this longitudinal study is to identify risk groups for disengagement from sports during adolescence. In addition, it will be explored whether cognitive and environmental factors can explain socio-demographic differences in disengagement from sports. Data were obtained from the Environmental Determinants of Obesity in Rotterdam Schoolchildren study, and 357 adolescents were eligible for analysis. Socio-demographics (gender, ethnicity, education), individual cognitions and neighbourhood perceptions were assessed at baseline (2005/2006), and sports participation at baseline and at follow-up (2007/2008). Two dichotomous outcome variables were constructed: (i) disengagement from sports (yes/no) and (ii) ceased compliance with the fitnorm (i.e. cease engaging in sports ≥3 times/wk) (yes/no). In logistic regression and mediation analyses, we identified socio-demographic differences in the two outcomes. Subsequently, we applied mediation analyses to identify the contribution of cognitive and environmental explanatory factors of the socio-demographic differences. Girls [odds ratio (OR): 2.5, 95% confidence interval (CI): 1.5-4.5] were more likely than boys to disengage from sports. Girls (OR: 2.5, 95% CI: 1.4-4.2), adolescents of non-Western background (OR: 1.8, 95% CI: 1.0-3.0) and those in lower educational levels (OR: 1.7, 95% CI: 1.0-2.9) were more likely to cease compliance with the fitnorm. Perceived neighbourhood safety partly explained gender differences in disengagement from sports (8%). Intention partly explained ethnical (32%) and educational differences (37%) in ceasing compliance with the fitnorm. Girls, lower-educated adolescents and those with a non-Western background showed more pronounced reductions in sports participation and compliance with the fitnorm. Intention and perceived neighbourhood safety could partially explain these differences.

MAX: an expert system for running the modular transport code APOLLO II

International Nuclear Information System (INIS)

Loussouarn, O.; Ferraris, C.; Boivineau, A.

1990-01-01

MAX is an expert system built to help users of the APOLLO II code to prepare the input data deck to run a job. APOLLO II is a modular transport-theory code for calculating the neutron flux in various geometries. The associated GIBIANE command language allows the user to specify the physical structure and the computational method to be used in the calculation. The purpose of MAX is to bring into play expertise in both neutronic and computing aspects of the code, as well as various computational schemes, in order to generate automatically a batch data set corresponding to the APOLLO II calculation desired by the user. MAX is implemented on the SUN 3/60 workstation with the S1 tool and graphic interface external functions

Selective Pressures Explain Differences in Flower Color among Gentiana lutea Populations.

Science.gov (United States)

Sobral, Mar; Veiga, Tania; Domínguez, Paula; Guitián, Javier A; Guitián, Pablo; Guitián, José M

2015-01-01

Flower color variation among plant populations might reflect adaptation to local conditions such as the interacting animal community. In the northwest Iberian Peninsula, flower color of Gentiana lutea varies longitudinally among populations, ranging from orange to yellow. We explored whether flower color is locally adapted and the role of pollinators and seed predators as agents of selection by analyzing the influence of flower color on (i) pollinator visitation rate and (ii) escape from seed predation and (iii) by testing whether differences in pollinator communities correlate with flower color variation across populations. Finally, (iv) we investigated whether variation in selective pressures explains flower color variation among 12 G. lutea populations. Flower color influenced pollinator visits and differences in flower color among populations were related to variation in pollinator communities. Selective pressures on flower color vary among populations and explain part of flower color differences among populations of G. lutea. We conclude that flower color in G. lutea is locally adapted and that pollinators play a role in this adaptation.

Selective Pressures Explain Differences in Flower Color among Gentiana lutea Populations.

Directory of Open Access Journals (Sweden)

Mar Sobral

Full Text Available Flower color variation among plant populations might reflect adaptation to local conditions such as the interacting animal community. In the northwest Iberian Peninsula, flower color of Gentiana lutea varies longitudinally among populations, ranging from orange to yellow. We explored whether flower color is locally adapted and the role of pollinators and seed predators as agents of selection by analyzing the influence of flower color on (i pollinator visitation rate and (ii escape from seed predation and (iii by testing whether differences in pollinator communities correlate with flower color variation across populations. Finally, (iv we investigated whether variation in selective pressures explains flower color variation among 12 G. lutea populations. Flower color influenced pollinator visits and differences in flower color among populations were related to variation in pollinator communities. Selective pressures on flower color vary among populations and explain part of flower color differences among populations of G. lutea. We conclude that flower color in G. lutea is locally adapted and that pollinators play a role in this adaptation.

Evaluation of the Walking Index for Spinal Cord Injury II (WISCI-II) in children with Spinal Cord Injury (SCI).

Science.gov (United States)

Calhoun Thielen, C; Sadowsky, C; Vogel, L C; Taylor, H; Davidson, L; Bultman, J; Gaughan, J; Mulcahey, M J

2017-05-01

Mixed methods were used in this study. The appropriateness of the levels of the Walking Index for Spinal Cord Injury II (WISCI-II) for application in children was critically reviewed by physical therapists using the Modified Delphi Technique, and the inter- and intra-rater reliability of the WISCI-II in children was evaluated. To examine the construct validity, and to establish reliability of the WISCI-II related to its use in children with spinal cord injury (SCI). United States of America. Using a Modified Delphi Technique, physical therapists critically reviewed the WISCI-II levels for pediatric utilization. Concurrently, ambulatory children under age 18 years with SCI were evaluated using the WISCI-II on two occasions by the same therapist to establish intra-rater reliability. One trial was photographed and de-identified. Each photograph was reviewed by four different physical therapists who gave WISCI-II scores to establish inter-rater reliability. Summary and descriptive statistics were used to calculate the frequency of yes/no responses for each WISCI-II level question and to determine the percent agreement for each question. Inter- and intra-rater reliability was calculated using interclass correlation coefficients (ICCs) with 95% confidence intervals (CI). Construct validity was confirmed after one Delphi round during which at least 80% agreement was established by 51 physical therapists on the appropriateness of the WISCI-II levels for children. Fifty-two children with SCI aged 2-17 years completed repeated WISCI-II assessments and 40 de-identified photographs were scored by four physical therapists. Intra- and inter-rater reliability was high (ICC=0.997, CI=0.995-0.998 and ICC=0.97, CI=0.95-0.98, respectively). This study demonstrates support for the use of the WISCI-II in ambulatory children with SCI. This study was funded by the Craig H Neilsen Foundation, Spinal Cord Injury Research on the Translation Spectrum, Senior Research Award #282592 (Mulcahey

Removal or excitation of a 1s electron in Kr II and Kr III

International Nuclear Information System (INIS)

Pan Lin; Beck, Donald R; O'Malley, Steven M

2005-01-01

Relativistic configuration interaction calculations are done for Kr ions Kr II and Kr III. Transition energies and transition probabilities for 122 transitions between Kr II 4p 5 J = 1/2, 3/2→ 1s 4p 6 , 1s 4p 5 np (n = 5-8) J = 1/2, 3/2, 5/2; 437 transitions between Kr III 4p 4 J = 0, 1, 2→ 1s 4p 5 , 1s 4p 4 np (n = 5-8) J = 0, 1, 2, 3 have been calculated. These data have been used by experiment to reproduce the absorption spectrum of Kr II and Kr III and found to be in good agreement with their measurement. Also, the K-edge energy of neutral Kr, Kr II and Kr III has been calculated. The first is within 0.94 eV of an existing experiment, while the last two are calculated for the first time

Explaining formation of Astronomical Jets using Dynamic Universe Model

Science.gov (United States)

Naga Parameswara Gupta, Satyavarapu

2016-07-01

Astronomical jets are observed from the centres of many Galaxies including our own Milkyway. The formation of such jet is explained using SITA simulations of Dynamic Universe Model. For this purpose the path traced by a test neutron is calculated and depicted using a set up of one densemass of the mass equivalent to mass of Galaxy center, 90 stars with similar masses of stars near Galaxy center, mass equivalents of 23 Globular Cluster groups, 16 Milkyway parts, Andromeda and Triangulum Galaxies at appropriate distances. Five different kinds of theoretical simulations gave positive results The path travelled by this test neutron was found to be an astronomical jet emerging from Galaxy center. This is another result from Dynamic Universe Model. It solves new problems like a. Variable Mass Rocket Trajectory Problem b. Explaining Very long baseline interferometry (VLBI) observations c. Astronomical jets observed from Milkyway Center d. Prediction of Blue shifted Galaxies e. Explaining Pioneer Anomaly f. Prediction of New Horizons satellite trajectory etc. Dynamic Universe Model never reduces to General relativity on any condition. It uses a different type of mathematics based on Newtonian physics. This mathematics used here is simple and straightforward. As there are no differential equations present in Dynamic Universe Model, the set of equations give single solution in x y z Cartesian coordinates for every point mass for every time step

Radiative parameters for some transitions in Cu(II) and Ag(II) spectrum

International Nuclear Information System (INIS)

Biemont, E.; Blagoev, K.; Campos, J.; Mayo, R.; Malcheva, G.; Ortiz, M.; Quinet, P.

2005-01-01

Radiative parameters for transitions depopulating the levels belonging to the 3d 8 4s 2 configuration of Cu(II) and 4d 9 6s and 4d 9 5d configurations of Ag(II) have been obtained both theoretically and experimentally. On the experimental side, a laser-produced plasma was used as a source of Cu(II) and Ag(II) spectra. The light emitted by the plasma was focused on the input slit of a grating monochromator coupled with a time-resolved optical multichannel analyzer system. Spectral response calibration of the experimental system was made using a deuterium lamp in the wavelength range extending from 200 to 400-bar nm, and a standard tungsten lamp in the range from 350 to 600-bar nm. The transition probabilities were obtained using measured branching fractions and available radiative lifetimes of the corresponding states. On the theoretical side, a relativistic Hartree-Fock (HFR) approach, including core-polarization effects, has been used for the calculations. A reasonable agreement theory-experiment has been observed

Calculation of Liquid Water-Hydrate-Methane Vapor Phase Equilibria from Molecular Simulations

DEFF Research Database (Denmark)

Jensen, Lars; Thomsen, Kaj; von Solms, Nicolas

2010-01-01

using the TIP4P/ice potential and a united-atom Lennard-Jones potential. respectively. The equilibrium calculation method for this system has three components, (i) thermodynamic integration from a supercritical ideal gas to obtain the fluid-phase chemical potentials. (ii) calculation of the chemical...

General-purpose software for science technology calculation

International Nuclear Information System (INIS)

Aikawa, Hiroshi

1999-01-01

We have developed many general-purpose softwares for parallel processing of science technology calculation. This paper reported six softwares such as STA (Seamless Thinking Aid) basic soft, parallel numerical computation library, grid formation software for parallel computer, real-time visualizing system, parallel benchmark test system and object-oriented parallel programing method. STA is a user interface software to perform a total environment for parallel programing, a network computing environment for various parallel computers and a desktop computing environment via Web. Some examples using the above softwares are explained. One of them is a simultaneous parallel calculation of both analysis of flow and structure of supersonic transport to design of them. The other is various kinds of computer parallel calculations for nuclear fusion reaction such as a molecular dynamic calculation and a calculation of reactor structure and fluid. These softs are opened to the public by the home page {http://guide.tokai.jaeri.go.jp/ccse/}. (S.Y.)

Theoretical study of the magnetic behavior of hexanuclear Cu(II) and Ni(II) polysiloxanolato complexes.

Science.gov (United States)

Ruiz, Eliseo; Cano, Joan; Alvarez, Santiago; Caneschi, Andrea; Gatteschi, Dante

2003-06-04

A theoretical density functional study of the exchange coupling in hexanuclear polysiloxanolato-bridged complexes of Cu(II) and Ni(II) is presented. By calculating the energies of three different spin configurations, we can obtain estimates of the first-, second-, and third-neighbor exchange coupling constants. The study has been carried out for the complete structures of the Cu pristine cluster and of the chloroenclathrated Ni complex as well as for the hypotethical pristine Ni compound and for magnetically dinuclear analogues M(2)Zn(4) (M = Cu, Ni).

40 CFR 98.33 - Calculating GHG emissions.

Science.gov (United States)

2010-07-01

...)(2)(ii) of this section. MVC = Molar volume conversion factor (849.5 scf per kg-mole at standard... (CONTINUED) MANDATORY GREENHOUSE GAS REPORTING General Stationary Fuel Combustion Sources § 98.33 Calculating... volume of fuel combusted per year, from company records as defined in § 98.6 (express mass in short tons...

Absorption and fluorescence spectroscopy of 3-hydroxy-3-phenyl-1-o-carboxyphenyltriazene and its copper (II), nickel (II) and zinc (II) complexes: a novel fluorescence sensor

International Nuclear Information System (INIS)

Ressalan, S.; Iyer, C.S.P.

2005-01-01

Absorption and fluorescence spectroscopic properties of 3-hydroxy-3-phenyl-1-o-carboxyphenyltriazene (HT) are studied. The mechanism of photo-induced electron transfer (PET) followed by energy transfer process of the ligand and the Cu (II), Ni (II) and Zn (II) metal complexes have been investigated. The excited state photo induced intramolecular hydrogen transfer from N-OH to triazene 1-nitrogen atom is explained. The effect of pH, solvent and concentration on the absorption and fluorescence of the ligand is studied and it has been found that the absorption and fluorescence of HT is highly pH, solvent and concentration dependent. Participation of the N-OH proton of HT in the solvent assisted O to N-proton transfer has also been proposed. The fluorescence band shift and changes in intensity is modulated by protonation and complexation with metal ions. This fluorophore can thus be used as a pH dependent and M (n+1)+ /M n+ redox on/off switchable molecular sensor

Mo/Si multilayers with enhanced TiO II- and RuO II-capping layers

Science.gov (United States)

Yulin, Sergiy; Benoit, Nicolas; Feigl, Torsten; Kaiser, Norbert; Fang, Ming; Chandhok, Manish

2008-03-01

The lifetime of Mo/Si multilayer-coated projection optics is one of the outstanding issues on the road of commercialization of extreme-ultraviolet lithography (EUVL). The application of Mo/Si multilayer optics in EUVL requires both sufficient radiation stability and also the highest possible normal-incidence reflectivity. A serious problem of conventional high-reflective Mo/Si multilayers capped by silicon is the considerable degradation of reflective properties due to carbonization and oxidation of the silicon surface layer under exposure by EUV radiation. In this study, we focus on titanium dioxide (TiO II) and ruthenium dioxide (RuO II) as promising capping layer materials for EUVL multilayer coatings. The multilayer designs as well as the deposition parameters of the Mo/Si systems with different capping layers were optimized in terms of maximum peak reflectivity at the wavelength of 13.5 nm and longterm stability under high-intensive irradiation. Optimized TiO II-capped Mo/Si multilayer mirrors with an initial reflectivity of 67.0% presented a reflectivity drop of 0.6% after an irradiation dose of 760 J/mm2. The reflectivity drop was explained by the partial oxidation of the silicon sub-layer. No reflectivity loss after similar irradiation dose was found for RuO II-capped Mo/Si multilayer mirrors having initial peak reflectivity of 66%. In this paper we present data on improved reflectivity of interface-engineered TiO II- and RuO II-capped Mo/Si multilayer mirrors due to the minimization of both interdiffusion processes inside the multilayer stack and absorption loss in the oxide layer. Reflectivities of 68.5% at the wavelength of 13.4 nm were achieved for both TiO II- and RuO II-capped Mo/Si multilayer mirrors.

pH-dependence of the specific binding of Cu(II) and Zn(II) ions to the amyloid-β peptide

International Nuclear Information System (INIS)

Ghalebani, Leila; Wahlström, Anna; Danielsson, Jens; Wärmländer, Sebastian K.T.S.; Gräslund, Astrid

2012-01-01

Highlights: ► Cu(II) and Zn(II) display pH-dependent binding to the Aβ(1–40) peptide. ► At pH 7.4 both metal ions display residue-specific binding to the Aβ peptide. ► At pH 5.5 the binding specificity is lost for Zn(II). ► Differential Cu(II) and Zn(II) binding may help explain metal-induced AD toxicity. -- Abstract: Metal ions like Cu(II) and Zn(II) are accumulated in Alzheimer’s disease amyloid plaques. The amyloid-β (Aβ) peptide involved in the disease interacts with these metal ions at neutral pH via ligands provided by the N-terminal histidines and the N-terminus. The present study uses high-resolution NMR spectroscopy to monitor the residue-specific interactions of Cu(II) and Zn(II) with 15 N- and 13 C, 15 N-labeled Aβ(1–40) peptides at varying pH levels. At pH 7.4 both ions bind to the specific ligands, competing with one another. At pH 5.5 Cu(II) retains its specific histidine ligands, while Zn(II) seems to lack residue-specific interactions. The low pH mimics acidosis which is linked to inflammatory processes in vivo. The results suggest that the cell toxic effects of redox active Cu(II) binding to Aβ may be reversed by the protective activity of non-redox active Zn(II) binding to the same major binding site under non-acidic conditions. Under acidic conditions, the protective effect of Zn(II) may be decreased or changed, since Zn(II) is less able to compete with Cu(II) for the specific binding site on the Aβ peptide under these conditions.

Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain

Science.gov (United States)

Wu, Wei; Fisher, A. J.; Harrison, N. M.

2011-07-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine [Cu(II)Pc] crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green’s function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap, and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α and β phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

Application for TJ-II Signals Visualization: User's Guide

International Nuclear Information System (INIS)

Sanchez, E.; Portas, A. B.; Cremy, C.; Vega, J.

2000-01-01

In this documents are described the functionalities of the application developed by the Data Acquisition Group for TJ-II signal visualization. There are two versions of the application, the On-line version, used for signal visualization during TJ-II operation, and the Off-line version, used for signal visualization without TJ-II operation. Both versions of the application consist in a graphical user interface developed for X/Motif, in which most of the actions can be done using the mouse buttons. The functionalities of both versions of the application are described in this user's guide, beginning at the application start-up and explaining in detail all the options that it provides and the actions that can be done with each graphic control. (Author) 8 refs

FENDL neutronics benchmark: Specifications for the calculational neutronics and shielding benchmark

International Nuclear Information System (INIS)

Sawan, M.E.

1994-12-01

During the IAEA Advisory Group Meeting on ''Improved Evaluations and Integral Data Testing for FENDL'' held in Garching near Munich, Germany in the period 12-16 September 1994, the Working Group II on ''Experimental and Calculational Benchmarks on Fusion Neutronics for ITER'' recommended that a calculational benchmark representative of the ITER design should be developed. This report describes the neutronics and shielding calculational benchmark available for scientists interested in performing analysis for this benchmark. (author)

APC-II: an electron beam propagation code

International Nuclear Information System (INIS)

Iwan, D.C.; Freeman, J.R.

1984-05-01

The computer code APC-II simulates the propagation of a relativistic electron beam through air. APC-II is an updated version of the APC envelope model code. It incorporates an improved conductivity model which significantly extends the range of stable calculations. A number of test cases show that these new models are capable of reproducing the simulations of the original APC code. As the result of a major restructuring and reprogramming of the code, APC-II is now friendly to both the occasional user and the experienced user who wishes to make modifications. Most of the code is in standard ANS-II Fortran 77 so that it can be easily transported between machines

Characteristics and verification of a car-borne survey system for dose rates in air: KURAMA-II

International Nuclear Information System (INIS)

Tsuda, S.; Yoshida, T.; Tsutsumi, M.; Saito, K.

2015-01-01

The car-borne survey system KURAMA-II, developed by the Kyoto University Research Reactor Institute, has been used for air dose rate mapping after the Fukushima Dai-ichi Nuclear Power Plant accident. KURAMA-II consists of a CsI(Tl) scintillation detector, a GPS device, and a control device for data processing. The dose rates monitored by KURAMA-II are based on the G(E) function (spectrum-dose conversion operator), which can precisely calculate dose rates from measured pulse-height distribution even if the energy spectrum changes significantly. The characteristics of KURAMA-II have been investigated with particular consideration to the reliability of the calculated G(E) function, dose rate dependence, statistical fluctuation, angular dependence, and energy dependence. The results indicate that 100 units of KURAMA-II systems have acceptable quality for mass monitoring of dose rates in the environment. - Highlights: • KURAMA-II is a car-borne survey system developed by Kyoto University. • A spectrum-dose conversion operator for KURAMA-II was calculated and examined. • We examined the radiation characteristics of KURAMA-II such as energy dependence. • KURAMA-II has acceptable quality for environmental mass dose rate monitoring

Application of Zr/Ti-Pic in the adsorption process of Cu(II), Co(II) and Ni(II) using adsorption physico-chemical models and thermodynamics of the process; Aplicacao de Zr/Ti-PILC no processo de adsorcao de Cu(II), Co(II) e Ni(II) utilizando modelos fisico-quimicos de adsorcao e termodinamica do processo

Energy Technology Data Exchange (ETDEWEB)

Guerra, Denis Lima; Airoldi, Claudio [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Inst. de Quimica. Dept. de Quimica Inorganica]. E-mail: dlguerra@iqm.unicamp.br; Lemos, Vanda Porpino; Angelica, Romulo Simoes [Universidade Federal do Para (UFPa), Belem (Brazil); Viana, Rubia Ribeiro [Universidade Federal do Mato Grosso (UFMT), Cuiaba (Brazil). Inst. de Ciencias Exatas e da Terra. Dept. de Recursos Minerais

2008-07-01

The aim of this investigation is to study how Zr/Ti-Pic adsorbs metals. The physico-chemical proprieties of Zr/Ti-Pic have been optimized with pillarization processes and Cu(II), Ni(II) and Co(II) adsorption from aqueous solution has been carried out, with maximum adsorption values of 8.85, 8.30 and 7.78 x-1 mmol g{sup -1}, respectively. The Langmuir, Freundlich and Temkin adsorption isotherm models have been applied to fit the experimental data with a linear regression process. The energetic effect caused by metal interaction was determined through calorimetric titration at the solid-liquid interface and gave a net thermal effect that enabled the calculation of the exothermic values and the equilibrium constant. (author)

The Influence of Mg(II and Ca(II Ions on Rutin Autoxidation in Weakly Alkaline Aqueous Solutions

Directory of Open Access Journals (Sweden)

Živanović Slavoljub C.

2016-09-01

Full Text Available Rutin (quercetin-3-O-rutinoside is one of the most abundant bioflavonoids with various biological and pharmacological activities. Considering the ubiquitous presence of Mg(II and Ca(II ions in biological systems we decided to investigate their influence on the autoxidation of rutin in weakly alkaline aqueous solutions. Changes in UV-Vis spectra recorded during the rutin autoxidation in aqueous solution at pH 8.4 revealed that this process was very slow in the absence of metal ions. The presence of Mg(II and, especially Ca(II ion, increased the transformation rate of rutin. UV-Vis spectra recorded after prolonged autoxidation indicated the formation of humic acidlike products in the presence of Mg(II and Ca(II ions. Four new compounds formed during the initial stage of rutin autoxidation in the presence of Mg(II and Ca(II ions were detected by HPLCDAD. Based on the analysis of their DAD UV-Vis spectra and comparison of their retention times with the retention time value for rutin, we concluded that the initial rutin transformation products were formed by the water addition on double bond in ring C and hydroxylation of ring B. A very small decrease of the initial rutin concentration (4% was observed by HPLC-DAD in the absence of metal ions for the period of 90 minutes. However, rutin concentration decrease was much larger in the presence of Mg(II and Ca(II ions (14% and 24%, respectively. The more pronounced effect of Ca(II ion on the rutin autoxidation may be explained by the stronger binding of Mg(II ion to rutin and thus greater stabilizing effect on reaction intermediates caused by its higher ionic potential (charge/ionic radius ratio in comparison to Ca(II ion. The results of this study may contribute to the better understanding of interactions of Mg(II and Ca(II ions with natural phenolic antioxidants which are important for their various biological activities.

Plagiarism explainer for students

OpenAIRE

Barba, Lorena A.

2016-01-01

A slide deck to serve as an explainer of plagiarism in academic settings, with a personal viewpoint. For my students.Also on SpeakerDeck:https://speakerdeck.com/labarba/plagiarism-explainer-for-students(The slide viewer on SpeakerDeck is much nicer.)

Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations.

Science.gov (United States)

López-Tarifa, P; Liguori, Nicoletta; van den Heuvel, Naudin; Croce, Roberta; Visscher, Lucas

2017-07-19

The light harvesting complex II (LHCII), is a pigment-protein complex responsible for most of the light harvesting in plants. LHCII harvests sunlight and transfers excitation energy to the reaction centre of the photo-system, where the water oxidation process takes place. The energetics of LHCII can be modulated by means of conformational changes allowing a switch from a harvesting to a quenched state. In this state, the excitation energy is no longer transferred but converted into thermal energy to prevent photooxidation. Based on molecular dynamics simulations at the microsecond time scale, we have recently proposed that the switch between different fluorescent states can be probed by correlating shifts in the chromophore-chromophore Coulomb interactions to particular protein movements. However, these findings are based upon calculations in the ideal point dipole approximation (IDA) where the Coulomb couplings are simplified as first order dipole-dipole interactions, also assuming that the chromophore transition dipole moments lay in particular directions of space with constant moduli (FIX-IDA). In this work, we challenge this approximation using the time-dependent density functional theory (TDDFT) combined with the frozen density embedding (FDE) approach. Our aim is to establish up to which limit FIX-IDA can be applied and which chromophore types are better described under this approximation. For that purpose, we use the classical trajectories of solubilised light harvesting complex II (LHCII) we have recently reported [Liguori et al., Sci. Rep., 2015, 5, 15661] and selected three pairs of chromophores containing chlorophyll and carotenoids (Chl and Car): Chla611-Chla612, Chlb606-Chlb607 and Chla612-Lut620. Using the FDE in the Tamm-Dancoff approximation (FDEc-TDA), we show that IDA is accurate enough for predicting Chl-Chl Coulomb couplings. However, the FIX-IDA largely overestimates Chl-Car interactions mainly because the transition dipole for the Cars is not

Equilibrium, thermodynamic and kinetic studies for the biosorption of aqueous lead(II), cadmium(II) and nickel(II) ions on Spirulina platensis

Energy Technology Data Exchange (ETDEWEB)

Seker, Ayseguel [Department of Chemistry, Izmir Institute of Technology, Urla 35430, Izmir (Turkey)], E-mail: aysegulseker@iyte.edu.tr; Shahwan, Talal [Department of Chemistry, Izmir Institute of Technology, Urla 35430, Izmir (Turkey)], E-mail: talalshahwan@iyte.edu.tr; Eroglu, Ahmet E. [Department of Chemistry, Izmir Institute of Technology, Urla 35430, Izmir (Turkey)], E-mail: ahmeteroglu@iyte.edu.tr; Yilmaz, Sinan [Department of Chemistry, Izmir Institute of Technology, Urla 35430, Izmir (Turkey)], E-mail: sinanyilmaz@iyte.edu.tr; Demirel, Zeliha [Department of Biology, Ege University, Bornova 35100, Izmir (Turkey)], E-mail: zelihademirel@gmail.com; Dalay, Meltem Conk [Department of Bioengineering, Ege University, Bornova 35100, Izmir (Turkey)], E-mail: meltemconkdalay@gmail.com

2008-06-15

The biosorption of lead(II), cadmium(II) and nickel(II) ions from aqueous solution by Spirulina platensis was studied as a function of time, concentration, temperature, repetitive reactivity, and ionic competition. The kinetic results obeyed well the pseudo second-order model. Freundlich, Dubinin Radushkevich and Temkin isotherm models were applied in describing the equilibrium partition of the ions. Freundlich isotherm was applied to describe the design of a single-stage batch sorption system. According to the thermodynamic parameters such as {delta}G{sup o}, {delta}H{sup o}and {delta}S{sup o} calculated, the sorption process was endothermic and largely driven towards the products. Sorption activities in a three metal ion system were studied which indicated that there is a relative selectivity of the biosorbent towards Pb{sup 2+} ions. The measurements of the repetitive reusability of S. platensis indicated a large capacity towards the three metal ions.

Calculating Rayleigh scattering amplitudes from 100 eV to 10 MeV

International Nuclear Information System (INIS)

Parker, J.C.; Reynaud, G.W.; Botto, D.J.; Pratt, R.H.

1979-01-01

An attempt is made to explain how to calculate the contribution to elastic photon-atom scattering due to Rayleigh scattering (the scattering off bound electrons) in the photon energy range 100 eV less than or equal to W less than or equal to 10 MeV. All intermediate calculations are described, including the calculation of the potential, bound state wave functions, matrix elements, and final cross sections. 12 references

Analyses of out-of-pile freezing experiments by SIMMER-II

International Nuclear Information System (INIS)

Sawada, Tetsuo; Ninokata, Hisashi

1994-01-01

This paper describes the interpretation of the TRAN Simulation experiments performed by SIMBATH facility of KfK. Two typical TRAN Simulation experiments were analyzed by using the SIMMER-II code. The original TRAN experiments were performed at SNL in order to examine the freezing behavior of molten UO 2 injected into an annular channel. In the TRAN Simulation experiments of SIMBATH series, similar freezing phenomena were investigated for molten thermite, i.e., a mixture of Al 2 O 3 and iron, instead of UO 2 . The analyses of the simulation experiments by SIMMER-II code aimed at clarifying the applicability of the code and interpreting the freezing process during the experiments. Distribution of molten materials that had deposited in the test section was compared between experimental measurements and calculation by SIMMER-II. Through this study, it has been confirmed that SIMMER-II can well reproduce the TRAN Simulation experiments with allowable difference. The calculations by SIMMER-II also suggested that further model improvements, e.g., freezing on a convex surface, would be effective for a better interpretation of the freezing phenomena. (author)

Equilibrium modeling of mono and binary sorption of Cu(II and Zn(II onto chitosan gel beads

Directory of Open Access Journals (Sweden)

Nastaj Józef

2016-12-01

Full Text Available The objective of the work are in-depth experimental studies of Cu(II and Zn(II ion removal on chitosan gel beads from both one- and two-component water solutions at the temperature of 303 K. The optimal process conditions such as: pH value, dose of sorbent and contact time were determined. Based on the optimal process conditions, equilibrium and kinetic studies were carried out. The maximum sorption capacities equaled: 191.25 mg/g and 142.88 mg/g for Cu(II and Zn(II ions respectively, when the sorbent dose was 10 g/L and the pH of a solution was 5.0 for both heavy metal ions. One-component sorption equilibrium data were successfully presented for six of the most useful three-parameter equilibrium models: Langmuir-Freundlich, Redlich-Peterson, Sips, Koble-Corrigan, Hill and Toth. Extended forms of Langmuir-Freundlich, Koble-Corrigan and Sips models were also well fitted to the two-component equilibrium data obtained for different ratios of concentrations of Cu(II and Zn(II ions (1:1, 1:2, 2:1. Experimental sorption data were described by two kinetic models of the pseudo-first and pseudo-second order. Furthermore, an attempt to explain the mechanisms of the divalent metal ion sorption process on chitosan gel beads was undertaken.

A calculational system to aid economical use of MTRs

International Nuclear Information System (INIS)

Reitsma, F.; Joubert, W.R.

1999-01-01

The availability of a fast and accurate core neutronic calculational system is a valuable asset in the operation and utilization of research reactors. Its primary value lies in optimum reload design, fuel management, safety and utilization studies. In this paper the OSCAR-3 calculational system of the Atomic Energy Corporation of South Africa (AEC) is discussed in detail. The different components and important features are explained with a short summary of some comparisons with experiments. (author)

The TRUPACT-II Matrix Depleton Program

International Nuclear Information System (INIS)

Connolly, M.J.; Djordjevic, S.M.; Loehr, C.A.; Smith, M.C.; Banjac, V.; Lyon, W.F.

1995-01-01

Contact-handled transuranic (CH-TRU) wastes will be shipped and disposed at the Waste Isolation Pilot Plant (WIPP) repository in the Transuranic Package Transporter-II (TRUPACT-II) shipping package. A primary transportation requirement for the TRUPACT-II is that the concentration of potentially flammable gases (i.e., hydrogen and methane) must not exceed 5 percent by volume in the package or the payload during a 60-day shipping period. Decomposition of waste materials by radiation, or radiolysis, is the predominant mechanism of gas generation during transport. The gas generation potential of a target waste material is characterized by a G-value, which is the number of molecules of gas generated per 100 eV of ionizing radiation absorbed by the target material. To demonstrate compliance with the flammable gas concentration requirement, theoretical worst-case calculations were performed to establish allowable wattage (decay heat) limits for waste containers. The calculations were based on the G-value for the waste material with the highest potential for flammable gas generation. The calculations also made no allowances for decreases of the G-value over time due to matrix depletion phenomena that have been observed by many experimenters. Matrix depletion occurs over time when an alpha-generating source particle alters the target material (by evaporation, reaction, or decomposition) into a material of lower gas generating potential. The net effect of these alterations is represented by the ''effective G-value.''

Geometry of the TJ-II in Astra 6.0; Geometria del TJ-II en Astra 6.0

Energy Technology Data Exchange (ETDEWEB)

Lopez-Bruna, D.; Romero, J.A.; Castejon, F.

2006-07-01

One of the most exploited features of the TJ-II Heliac, a facility in the Laboratorio Nacional de Fusion (CIEMAT, Madrid), is its ability to explore plasmas in different magnetic configurations. For this reason, there are available libraries that provide the metrics and associated magnitudes for many among all possible configurations. On the other hand, the transport codes that can normally be used to perform transport calculations cannot dea properly with these geometries, which is especially delicate when there are induced plasma currents. In the present work we adopt ASTRA, a transport analysis shell, to study the approximations performed when calculations that impose axi-symmetry (as ASTRA does) are performed on magnetic configurations that are not really axi-symmetric. After describing how we obtain those TJ-II metric averages that must be set in ASTRA, we perform two comparisons: (i) we obtain the vacuum rotational transform as deduced from the metric coefficients but imposing axisymmetry, and compare the results with the rotational transform yielded by the existing libraries; and (ii) we build a ID transport code with TJ-II metrics so its results can be compared with those of ASTRA. In both cases, the differences found indicate that evaluating the evolution of the rotational transform under ohmic induction and transport evolution is acceptable assuming that the geometry itself does not evolve. (Author) 11 refs.

Structure, magnetism, and theoretical study of a mixed-valence Co(II)3Co(III)4 heptanuclear wheel: lack of SMM behavior despite negative magnetic anisotropy.

Science.gov (United States)

Chibotaru, Liviu F; Ungur, Liviu; Aronica, Christophe; Elmoll, Hani; Pilet, Guillaume; Luneau, Dominique

2008-09-17

the two marginal Co(II) sites. The lack of single-molecule magnet behavior in [Co(II)3Co(III)4(L)6(MeO)6] is explained by relatively large matrix elements of transverse magnetic moments between states of maximal magnetization of the ground Kramers doublet, evidenced by ab initio calculations, and the associated large tunneling rates between these states in the presence of dipolar transverse magnetic fields in the crystal.

Crystal structures and DFT calculations of mixed chloride-azide zinc(II) and chloride-isocyanate cadmium(II) complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent

Science.gov (United States)

Anđelković, Katarina; Pevec, Andrej; Grubišić, Sonja; Turel, Iztok; Čobeljić, Božidar; Milenković, Milica R.; Keškić, Tanja; Radanović, Dušanka

2018-06-01

The mixed chloride-azide [ZnL(N3)1.65Cl0.35] (1) and chloride-isocyanate [CdL(NCO)1.64Cl0.36] (2) complexes with the condensation product of 2-quinolinecarboxaldehyde and trimethylammonium acetohydrazide chloride (Girard's T reagent) (HLCl) have been prepared and characterized by X-ray crystallography. In complexes 1 and 2, Zn1 and Cd1 ions, respectively, are five-coordinated in a distorted square based pyramidal geometry with NNO set of donor atoms of deprotonated hydrazone ligand and two monodentate ligands N3- and/or N3- and Cl- in the case of 1 and OCN- and/or OCN- and Cl- in the case of 2. The structural parameters of 1 and 2 have been discussed in relation to those of previously reported M(II) complexes with the same hydrazone ligand. Density functional theory calculations have been employed to study the interaction between the Zn2+ and Cd2+ ions and ligands. High affinity of ligands towards the Zn2+ and Cd2+ ions are predicted for both complexes.

Large-dimension configuration-interaction calculations of positron binding to the group-II atoms

International Nuclear Information System (INIS)

Bromley, M. W. J.; Mitroy, J.

2006-01-01

The configuration-interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e + Be, e + Mg, e + Ca, and e + Sr. These calculations were carried out in orbital spaces containing about 200 electron and 200 positron orbitals up to l=12. Despite the very large dimensions, the binding energy and annihilation rate converge slowly with l, and the final values do contain an appreciable correction obtained by extrapolating the calculation to the l→∞ limit. The binding energies were 0.00317 hartree for e + Be, 0.0170 hartree for e + Mg, 0.0189 hartree for e + Ca, and 0.0131 hartree for e + Sr

Complexity explained

CERN Document Server

Erdi, Peter

2008-01-01

This book explains why complex systems research is important in understanding the structure, function and dynamics of complex natural and social phenomena. Readers will learn the basic concepts and methods of complex system research.

Reactor physics calculations in the Nordic countries

International Nuclear Information System (INIS)

Hoeglund, R.

1995-01-01

The seventh biennial meeting on reactor physics calculations in the Nordic countries was arranged by VTT Energy on May 8-9, 1995. 26 papers on different subjects in the field of reactor physics were presented by 45 participants representing research establishments, technical universities, utilities, consultants and suppliers. Resent development and verification of the program systems of ABB Atom, Risoe, Scandpower, Studsvik and VTT Energy were the main topic of the meeting. Benchmarking of the two assembly codes CASMO-4 and HELIOS is proceeding. Cross section data calculated with CASMO-HEX have been validated for the Loviisa reactors. On core analysis ABB atom gives a description on its latest core simulator version POLCA7 with the calculation Core Master 2 and the BWR core supervision system Core Watch. Transient calculations with HEXTRAN, HEXTRAN- PLIM, TRAB, RAMONA, SIMULATE-3K and a code based on PRESTO II/POLCA7 were also presented

Preeminence and prerequisites of sample size calculations in clinical trials

Directory of Open Access Journals (Sweden)

Richa Singhal

2015-01-01

Full Text Available The key components while planning a clinical study are the study design, study duration, and sample size. These features are an integral part of planning a clinical trial efficiently, ethically, and cost-effectively. This article describes some of the prerequisites for sample size calculation. It also explains that sample size calculation is different for different study designs. The article in detail describes the sample size calculation for a randomized controlled trial when the primary outcome is a continuous variable and when it is a proportion or a qualitative variable.

Light echoes - Type II supernovae

International Nuclear Information System (INIS)

Schaefer, B.E.

1987-01-01

Type II supernovae (SNs) light curves show a remarkable range of shapes. Data have been collected for the 12 Type II SNs that have light curve information for more than four months past maximum. Contrary to previous reports, it is found that (1) the decay rate after 100 days past maximum varies by almost an order of magnitude and (2) the light curve shapes are not bimodally distributed, but actually form a continuum. In addition, it is found that the extinctions to the SNs are related to the light curve shapes. This implies that the absorbing dust is local to the SNs. The dust is likely to be part of a circumstellar shell emitted by the SN progenitor that Dwek (1983) has used to explain infrared echoes. The optical depth of the shell can get quite large. In such cases, it is found that the photons scattered and delayed by reflection off dust grains will dominate the light curve several months after peak brightness. This light echo offers a straightforward explanation of the diversity of Type II SN light curves. 22 references

SIMMER-II code and its applications

International Nuclear Information System (INIS)

Smith, L.L.

1979-01-01

The significant features of SIMMER-II, a disrupted-core analysis code, are described. The code has the capabalities to begin space-time neutronics calculations from nonstationary reactor states, to track the intermixing of fuel of different enrichments, and to model the complicated heat- and mass-transfer processes that occur in the transition phase. Example calculations are presented for analyses of whole-core accidents and for analyses of experiments supporting the code models

The wireless internet explained

CERN Document Server

Rhoton, John

2001-01-01

The Wireless Internet Explained covers the full spectrum of wireless technologies from a wide range of vendors, including initiatives by Microsoft and Compaq. The Wireless Internet Explained takes a practical look at wireless technology. Rhoton explains the concepts behind the physics, and provides an overview that clarifies the convoluted set of standards heaped together under the umbrella of wireless. It then expands on these technical foundations to give a panorama of the increasingly crowded landscape of wireless product offerings. When it comes to actual implementation the book gives abundant down-to-earth advice on topics ranging from the selection and deployment of mobile devices to the extremely sensitive subject of security.Written by an expert on Internet messaging, the author of Digital Press''s successful Programmer''s Guide to Internet Mail and X.400 and SMTP: Battle of the E-mail Protocols, The Wireless Internet Explained describes and evaluates the current state of the fast-growing and crucial...

SAGE Version 7.0 Algorithm: Application to SAGE II

Science.gov (United States)

Damadeo, R. P; Zawodny, J. M.; Thomason, L. W.; Iyer, N.

2013-01-01

This paper details the Stratospheric Aerosol and Gas Experiments (SAGE) version 7.0 algorithm and how it is applied to SAGE II. Changes made between the previous (v6.2) and current (v7.0) versions are described and their impacts on the data products explained for both coincident event comparisons and time-series analysis. Users of the data will notice a general improvement in all of the SAGE II data products, which are now in better agreement with more modern data sets (e.g. SAGE III) and more robust for use with trend studies.

Application for TJ-II Signals Visualization: User's Guide; Aplicacion para la Visualizacion de Senales de TJ-II: Guia del Usuario

Energy Technology Data Exchange (ETDEWEB)

Sanchez, E.; Portas, A. B.; Vega, J. [Ciemat, Madrid (Spain)

2000-07-01

In this documents are described the functionalities of the application developed by the Data Acquisition Group for TJ-II signal visualization. There are two versions of the application, the On-line version, used for signal visualization during TJ-II operation, and the Off-line version, used for signal visualization without TJ-II operation. Both versions of the application consist in a graphical user interface developed for X/Motif, in which most of the actions can be done using the mouse buttons. The functionalities of both versions of the application are described in this user's guide, beginning at the application start-up and explaining in detail all the options that it provides and the actions that can be done with each graphic control. (Author) 8 refs.

Chemical Information revealed by Mössbauer spectroscopy and DFT calculations

Energy Technology Data Exchange (ETDEWEB)

Nakashima, Satoru, E-mail: snaka@hiroshima-u.ac.jp [Hiroshima University, Natural Science Center for Basic Research and Development (Japan)

2017-11-15

Mixed-valence state of binuclear metallocene derivatives and spin-crossover (SCO) phenomena of the assembled Fe(II) complexes have been studied by using Mössbauer spectroscopy. The understanding of the results obtained by Mössbauer spectra is well supported by means of X-ray structural analysis and density functional theory (DFT) calculation. Benchmark study of relativisitic DFT calculation by using Mössbauer isomer shifts of Eu, Np complexes reveals the validity of the calculation. Such study sheds light on the bonding character of 4f and 5f electron. These results are reviewed.

Modification of NUR II neutron beam profile of MINT TRIGA MARK II research reactor for digital neutron radiography

International Nuclear Information System (INIS)

Muhammad Rawi Mohamed Zin; Azali Muhammad; Abdul Aziz Mohamed; Rafhayudi Jamro; Syed Nasaruddin Syed Idris; Ng Aik Hao; Rosly Jaafar

2006-01-01

A cone neutron beam collimated by a 5.4 cm aperture produced in the Neutron Radiography II (NUR II) via a step divergence collimator had to be modified to fulfill 5 cm x 6 cm dimension of the scintillation screen placed in the charge couple device (ccd) camera. The required convergence neutron beam was obtained by a simple collimator-beam plug plugged in front of the NUR II beam port. The calculations involved in designing the collimator-beam plug had to take into account not only the neutron beam profiling but also the neutron and gamma shielding and are discussed in this article. (Author)

First principle calculations for improving desorption temperature in ...

Indian Academy of Sciences (India)

5Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat 10000, Morocco. 6Hassan II Academy of Science and Technology, Rabat 10000, Morocco. 7Institut Néel, CNRS-UJF, 38042 Grenoble cedex 9, France. MS received 26 June 2013; revised 25 December 2013. Abstract. Using ab initio calculations, we predict ...

Computer jargon explained

CERN Document Server

Enticknap, Nicholas

2014-01-01

Computer Jargon Explained is a feature in Computer Weekly publications that discusses 68 of the most commonly used technical computing terms. The book explains what the terms mean and why the terms are important to computer professionals. The text also discusses how the terms relate to the trends and developments that are driving the information technology industry. Computer jargon irritates non-computer people and in turn causes problems for computer people. The technology and the industry are changing so rapidly; it is very hard even for professionals to keep updated. Computer people do not

Ionophoretic method in the study of mixed ligand ternary chelates of UO2(II), Ni(II) and Zn(II) involving nitrilotriacetate and cytosine as ligands

International Nuclear Information System (INIS)

Mishra, A.P.; Mishra, S.K.; Yadava, K.L.

1987-01-01

A novel electrophoretic technique is described for the assessment of the equilibria in mixed-ligand complex system in solution. It is based on the movement of spot of the metal ion under an electric field with the complexants added in the background electrolyte at fixed pH. The concentration of primary ligand nitrilotriacetate was constant while that of secondary ligand (cytosine) was varied. The plot of log (cytosine) against mobility was used to obtain information on the formation of the mixed complexes and to calculate its stability constants. Experimentally obtained logK values are as 5.62, 4.55 and 4.42 for mixed complexes of UO 2 (II), Ni(II) and Zn(II) respectively at μ=0.1 and temp.=35 +- 01.degC. (author). 10 refs

Calculation of Scattering Amplitude Without Partial Analysis. II; Inclusion of Exchange

Science.gov (United States)

Temkin, Aaron; Shertzer, J.; Fisher, Richard R. (Technical Monitor)

2002-01-01

There was a method for calculating the whole scattering amplitude, f(Omega(sub k)), directly. The idea was to calculate the complete wave function Psi numerically, and use it in an integral expression for f, which can be reduced to a 2 dimensional quadrature. The original application was for e-H scattering without exchange. There the Schrodinger reduces a 2-d partial differential equation (pde), which was solved using the finite element method (FEM). Here we extend the method to the exchange approximation. The S.E. can be reduced to a pair of coupled pde's, which are again solved by the FEM. The formal expression for f(Omega(sub k)) consists two integrals, f+/- = f(sub d) +/- f(sub e); f(sub d) is formally the same integral as the no-exchange f. We have also succeeded in reducing f(sub e) to a 2-d integral. Results will be presented at the meeting.

10 CFR Appendix II to Part 504 - Fuel Price Computation

Science.gov (United States)

2010-01-01

... DEPARTMENT OF ENERGY (CONTINUED) ALTERNATE FUELS EXISTING POWERPLANTS Pt. 504, App. II Appendix II to Part... effects of future real price increases for each fuel. The delivered price of an alternate fuel used to calculate delivered fuel expenses must reflect the petitioner's delivered price of the alternate fuel and...

Worldline calculation of the three-gluon vertex

International Nuclear Information System (INIS)

Ahmadiniaz, N.; Schubert, C.

2012-01-01

The three-gluon vertex is a basic object of interest in nonabelian gauge theory. At the one-loop level, it has been calculated and analyzed by a number of authors. Here we use the worldline formalism to unify the calculations of the scalar, spinor and gluon loop contributions to the one-loop vertex, leading to an extremely compact representation in terms of field strength tensors. We verify its equivalence with previously obtained representations, and explain the relation of its structure to the low-energy effective action. The sum rule found by Binger and Brodsky for the scalar, spinor and gluon loop contributions in the present approach relates to worldline supersymmetry.

The DFT Calculations of Structures and EPR Parameters for the Dinuclear Paddle-Wheel Copper(II) Complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3) as Powder or Single Crystal

Science.gov (United States)

Ding, Chang-Chun; Wu, Shao-Yi; Xu, Yong-Qiang; Zhang, Li-Juan; Zhang, Zhi-Hong; Zhu, Qin-Sheng; Wu, Ming-He; Teng, Bao-Hua

2017-10-01

Density functional theory (DFT) calculations of the structures and the Cu2+ g factors (gx, gy and gz ) and hyperfine coupling tensor A (Ax , Ay and Az ) were performed for the paddle-wheel (PW)-type binuclear copper(II) complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3) powder and single crystal. Calculations were carried out with the ORCA software using the functionals BHandHlyp, B3P86 and B3LYP with five different basis sets: 6-311g, 6-311g(d,p), VTZ, def-2 and def2-TZVP. Results were tested by the MPAD analysis to find the most suitable functional and basis sets. The electronic structure and covalency between copper and oxygen were investigated by the electron localisation function and the localised orbital locator as well as the Mayer bond order for the [CuO5] group. The optical spectra were theoretically calculated by the time-dependent DFT module and plotted by the Multiwfn program for the [CuO5] group and reasonably associated with the local structure in the vicinity of the central ion copper. In addition, the interactions between the OCNH2CH3, NH3 and H2O molecules and the uncoordinated PW copper(II) complex were studied, and the corresponding adsorption energies, the frequency shifts with respect to the free molecules and the changes of the Cu-Cu distances were calculated and compared with the relevant systems.

12 CFR Appendix A to Part 707 - Annual Percentage Yield Calculation

Science.gov (United States)

2010-01-01

... percentage yield calculations for account disclosures and advertisements, while Part II discusses annual... number of days that would occur for any actual sequence of that many calendar months. If credit unions...

Reference design for LAMPF II

International Nuclear Information System (INIS)

Thiessen, H.A.

1983-01-01

A reference design for the 32-GeV LAMPF II proton accelerator is proposed. This design consists of a 30-Hz rapid-cycling synchrotron with a dc stretcher. A superiodicity 5 design with dispersion-free straight sections is suggested for both machines. Beam-dynamics calculations are partially complete and rf requirements are given. Apertures are calculated for 2 x 10 13 protons per pulse (100 μA average current). No significant problems are observed at any time in the cycle in a longitudinal beam-dynamics simulation including space charge

Criticality calculations for homogeneous mixtures of uranium and plutonium

International Nuclear Information System (INIS)

Spiegelberg, R. de S.H.

1981-05-01

Critical parameters were calculated using the one-dimensional multigroup transport theory. Calculations have been performed for water mixture of uranium metal and uranium oxides and plutonium nitrates to determine the dimensions of simple critical geometries (sphere and cylinder). The results of the calculations were plotted showing critical parameters (volume, radius or critical mass). The critical values obtained in Handbuch zur Kritikalitat were used to compare with critical parameters. A sensitivity study for the influences of mesh space size, multigroup structure and order of the S sub(n) approximation on the critical radius was carried out. The GAMTEC-II code was used to generate multigroup cross sections data. Critical radius were calculated using the one-dimensional multigroup transport code DTF-IV. (Author) [pt

Fission in Empire-II version 2.19 beta1, Lodi

International Nuclear Information System (INIS)

Sin, M.

2003-01-01

This is a description of the fission model implemented presently in EMPIRE-II. This package offers two ways to calculate the fission probability selected by parameters in the optional input. Fission barriers, fission transmission coefficients, fission cross sections and fission files are calculated

Cross-section calculations for neutron-induced reactions up to 50 MeV

International Nuclear Information System (INIS)

Yamamuro, Nobuhiro.

1996-01-01

In the field of accelerator development, medium-energy reaction cross-section data for structural materials of accelerator and shielding components are required, especially for radiation protection purposes. For a d + Li stripping reaction neutron source used in materials research, neutron reaction cross sections up to 50 MeV are necessary for the design study of neutron irradiation facilities. The current version of SINCROS-II is able to calculate neutron and proton-induced reaction cross sections up to ∼ 50 MeV with some modifications and extensions of the cross-section calculation code. The production of isotopes when structural materials and other materials are bombarded with neutrons or protons is calculated using a revised code in the SINCROS-II system. The parameters used in the cross-section calculations are mainly examined with proton-induced reactions because the experimental data for neutrons above 20 MeV are rare. The status of medium mass nuclide evaluations for aluminum, silicon, chromium, manganese, and copper is presented. These data are useful to estimate the radiation and transmutation of nuclei in the materials

Calculations of polarizabilities and hyperpolarizabilities for the Be+ ion

International Nuclear Information System (INIS)

Tang Liyan; Zhang Junyi; Mitroy, J.; Yan Zongchao; Shi Tingyun; Babb, James F.

2009-01-01

The polarizabilities and hyperpolarizabilities of the Be + ion in the 2 2 S state and the 2 2 P state are determined. Calculations are performed using two independent methods: (i) variationally determined wave functions using Hylleraas basis set expansions and (ii) single electron calculations utilizing a frozen-core Hamiltonian. The first few parameters in the long-range interaction potential between a Be + ion and a H, He, or Li atom, and the leading parameters of the effective potential for the high-L Rydberg states of beryllium were also computed. All the values reported are the results of calculations close to convergence. Comparisons are made with published results where available.

Burn-up TRIGA Mark II benchmark experiment

International Nuclear Information System (INIS)

Persic, A.; Ravnik, M.; Zagar, T.

1998-01-01

Different reactor codes are used for calculations of reactor parameters. The accuracy of the programs is tested through comparison of the calculated values with the experimental results. Well-defined and accurately measured benchmarks are required. The experimental results of reactivity measurements, fuel element reactivity worth distribution and fuel-up measurements are presented in this paper. The experiments were performed with partly burnt reactor core. The experimental conditions were well defined, so that the results can be used as a burn-up benchmark test case for a TRIGA Mark II reactor calculations.(author)

Large and almost maximal neutrino mixing within the type II see-saw mechanism

International Nuclear Information System (INIS)

Lindner, Manfred; Rodejohann, Werner

2007-01-01

Within the type II see-saw mechanism the light neutrino mass matrix is given by a sum of a direct (or triplet) mass term and the conventional (type I) see-saw term. Both versions of the see-saw mechanism explain naturally small neutrino masses, but the type II scenario offers interesting additional possibilities to explain large or almost maximal or vanishing mixings which are discussed in this paper. We first introduce 'type II enhancement' of neutrino mixing, where moderate cancellations between the two terms can lead to large neutrino mixing even if all individual mass matrices and terms generate small mixing. However, nearly maximal or vanishing mixings are not naturally explained in this way, unless there is a certain initial structure (symmetry) which enforces certain elements of the matrices to be identical or related in a special way. We therefore assume that the leading structure of the neutrino mass matrix is the triplet term and corresponds to zero U e3 and maximal θ 23 . Small but necessary corrections are generated by the conventional see-saw term. Then we assume that one of the two terms corresponds to an extreme mixing scenario, such as bimaximal or tri-bimaximal mixing. Deviations from this scheme are introduced by the second term. One can mimic Quark-Lepton Complementarity in this way. Finally, we note that the neutrino mass matrix for tri-bimaximal mixing can be-depending on the mass hierarchy-written as a sum of two terms with simple structure. Their origin could be the two terms of type II see-saw

Benchmark calculations on residue production within the EURISOL DS project; Part II: thick targets

CERN Document Server

David, J.-C; Boudard, A; Doré, D; Leray, S; Rapp, B; Ridikas, D; Thiollière, N

Benchmark calculations on residue production using MCNPX 2.5.0. Calculations were compared to mass-distribution data for 5 different elements measured at ISOLDE, and to specific activities of 28 radionuclides in different places along the thick target measured in Dubna.

Proteins in vacuo. A more efficient means of calculating ...

African Journals Online (AJOL)

and dynamic behavior, studies of protein ions in vacuo have become popular in recent years. ... descriptors include radius of gyration Rgyr, principal moments of inertia {Ii}, and root-mean- square deviations (RMSD) from a standard structure. ..... modelling the effects of molecular fluctuations on the cross section calculations.

Calculation of the muon contamination in a π- meson beam

International Nuclear Information System (INIS)

Tran, A.H.

1965-01-01

We present here a method for calculating the μ contamination of a π-meson beam which is parallel and of cylindrical symmetry, and also the so-called 'CONTAMU' programme which makes it possible to carry out this calculation. An evaluation of the μ contamination is necessary for correcting the experimental values (gross) of the cross-sections of the various reactions using the π-meson beam as a beam of incident particles. The following two cases are dealt with: 1 - The beam is defined by an S 1 counter: the μ contamination is calculated when the beam passes through this counter. 2 - The beam is defined by 2 counters, S 1 and S 2 : the μ contamination is calculated when the beam passes through the 2 counters successively. After presenting the problem in the first introductory paragraph, we deal in detail in paragraph II with the calculation, following the order of the programme. At the end of paragraph II will be found definitions of a certain number of values which the programme calculates; these are the values of the contamination in one of the two preceding cases integrated in certain well-defined disintegration volumes. In paragraph III is given as an example a table of results for a few values of the parameters. The listing of the 'CONTAMU' programme is given in the appendix. This programme was established in 1963 for correcting the experimental values of the cross-sections obtained during an experiment carried out on the synchrotron Saturne by the Falk-Vairant group. (author) [fr

Comparisons of PRD [power-reactivity-decrements] components for various EBR-II configurations

International Nuclear Information System (INIS)

Meneghetti, D.; Kucera, D.A.

1986-01-01

Comparison of detailed calculations of contributions by region and component of the power-reactivity-decrements (PRD) for four differing loading configurations of the Experimental Breeder Reactor-II (EBR-II) are given. The linear components and Doppler components are calculated. The non-linear (primarily subassembly bowing) components are deduced by differences relative to measured total PRD values. Variations in linear components range from about 10% to as much as about 100% depending upon the component. The deduced non-linear components differ both in magnitude and sign as functions of reactor power. Effects of differing assumptions of the nature of the fuel-to-clad interactions upon the PRD components are also calculated

Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio calculations

International Nuclear Information System (INIS)

Laskowski, R; Blaha, P

2008-01-01

The properties of a single layer of h-BN on top of a Rh(111) surface are discussed in terms of an ab initio generated force field approach as well as by direct ab initio density-functional theory (DFT) calculations. A single-layer model for the h-BN/Rh(111) nanomesh, in contrast to a previously considered (incomplete) double-layer model of h-BN, can explain the experimental data. The main focus of this work is to compare a force field approach described earlier in (Laskowski et al 2007 Phys. Rev. Lett. 98 106802) with direct ab initio calculations. The calculated geometry of the h-BN layer is very similar to the structure predicted by the force field approach. The ab initio calculated density of states projected on N-p x,y of BN corresponding to 'low' and 'high' regions with respect to the Rh surface shows a 1 eV splitting and thus explains the observed σ-band splitting. Moreover, we find good agreement between calculated and experimental scanning tunneling microscope (STM) images of this system

Non-bonding interactions and non-covalent delocalization effects play a critical role in the relative stability of group 12 complexes arising from interaction of diethanoldithiocarbamate with the cations of transition metals Zn(II), Cd(II), and Hg(II): a theoretical study.

Science.gov (United States)

Bahrami, Homayoon; Farhadi, Saeed; Siadatnasab, Firouzeh

2016-07-01

The chelating properties of diethanoldithiocarbamate (DEDC) and π-electron flow from the nitrogen atom to the sulfur atom via a plane-delocalized π-orbital system (quasi ring) was studied using a density functional theory method. The molecular structure of DEDC and its complexes with Zn(II), Cd(II), and Hg(II) were also considered. First, the geometries of this ligand and DEDC-Zn(II), DEDC-Cd(II), and DEDC-Hg(II) were optimized, and the formation energies of these complexes were then calculated based on the electronic energy, or sum of electronic energies, with the zero point energy of each species. Formation energies indicated the DEDC-Zn(II) complex as the most stable complex, and DEDC-Cd(II) as the least stable. Structural data showed that the N1-C2 π-bond was localized in the complexes rather than the ligand, and a delocalized π-bond over S7-C2-S8 was also present. The stability of DEDC-Zn(II), DEDC-Cd(II), and DEDC-Hg(II) complexes increased in the presence of the non-specific effects of the solvent (PCM model), and their relative stability did not change. There was π-electron flow or resonance along N1-C2-S7 and along S7-C2-S8 in the ligand. The π-electron flow or resonance along N1-C2-S7 was abolished when the metal interacted with sulfur atoms. Energy belonging to van der Waals interactions and non-covalent delocalization effects between the metal and sulfur atoms of the ligand was calculated for each complex. The results of nucleus-independent chemical shift (NICS) indicated a decreasing trend as Zn(II) Hg(II) for the aromaticity of the quasi-rings. Finally, by ignoring van der Waals interactions and non-covalent delocalization effects between the metal and sulfur atoms of the ligand, the relative stability of the complexes was changed as follows:[Formula: see text] Graphical Abstract Huge electronic cloud localized on Hg(II) in the Hg(II)-DEDC complex.

Synthesis, structural characterization, thermal analysis, and DFT calculation of a novel zinc (II)-trifluoro-β-diketonate 3D supramolecular nano organic-inorganic compound with 1,3,5-triazine derivative

Energy Technology Data Exchange (ETDEWEB)

Mirtamizdoust, Babak, E-mail: babakm.tamizdoust@gmail.com [Department of Chemistry, Yasouj University, Yasouj, 75918-74831 (Iran, Islamic Republic of); Department of Chemistry, Faculty of Science, University of Qom, PO Box 37185-359, Qom, Islamic Republic of Iran (Iran, Islamic Republic of); Ghaedi, Mehrorang [Department of Chemistry, Yasouj University, Yasouj, 75918-74831 (Iran, Islamic Republic of); Hanifehpour, Younes, E-mail: y_hanifehpour@yu.ac.kr [School of Mechanical Engineering, WCU Nano Research Center, Yeungnam University, Gyongsan, 712-749 (Korea, Republic of); Mague, Joel T. [Department of Chemistry, Tulane University, New Orleans (United States); Joo, Sang Woo, E-mail: swjoo1@gmail.com [School of Mechanical Engineering, WCU Nano Research Center, Yeungnam University, Gyongsan, 712-749 (Korea, Republic of)

2016-10-01

A sonochemical method was used to synthesize a novel nano-structure of a zinc(II) organic-inorganic compound [Zn(dapt){sub 2}(ttfa){sub 2}] (1) [dapt = 2,4-diamino-6-phenyl-1,3,5-triazine and ttfa = 2-thenoyltrifluoroacetonate]. The new nanostructure was characterized by scanning electron microscopy, X-ray powder diffraction, elemental analysis, and thermal analysis. The single-crystal X-ray structure shows that 1 is a discrete coordination compound. Strong intra- and intermolecular hydrogen bonds are observed in the structure with the latter forming chains of molecules running parallel to (110). The chains are further extended into a three-dimensional supramolecular structure by intermolecular C−F⋯π interactions between trifluoromethyl and triazine moieties. The coordination number of the zinc(II) ion is six (ZnN{sub 2}O{sub 4}), and the coordination sphere is tetragonally elongated octahedral. The structure of the title complex was optimized by DFT calculations. - Highlights: • A new zinc(II) 3D coordination supramolecular compound was synthesized. • Ultrasound synthesis of nano coordination compound have been reported. • The X-ray crystal structure of the compound is reported.

Instability in the magnetic field penetration in type II superconductors

International Nuclear Information System (INIS)

Oliveira, Isaías G. de

2015-01-01

Under the view of the time-dependent Ginzburg–Landau theory we have investigated the penetration of the magnetic field in the type II superconductors. We show that the single vortices, situated along the borderline, between the normal region channel and the superconducting region, can escape to regions still empty of vortices. We show that the origin of this process is the repulsive nature of vortex–vortex interaction, in addition to the non-homogeneous distribution of the vortices along the normal region channel. Using London theory we explain the extra gain of kinetic energy by the vortices situated along this borderline. - Highlights: • TDGL is used to study the magnetic field penetration in type II superconductors. • Instability process is found during the magnetic field penetration. • Vortices along the front of the normal region escape to superconducting region. • We explain the extra-gain of kinetic energy by vortices along the borderline

Calculation and analysis of a HTR-pebble-bed reference core in the low enriched (U, Pu)- and (U, Th)-cycle with the new modular programme system DRACULA-II

International Nuclear Information System (INIS)

Hoffmann, K.

1975-12-01

A short description of the programme system is given. Investigations are undertaken on the burn-up and temperature dependence of the resonance adsorption and the flux lowering in a fuel ball as well as the influence of the heterogeneous fuel distribution in a ball-shaped fuel element on the neutron spectrum. The feedback of these effects on the burn-up behaviour is analysed in the subsequent calculations of the above-mentioned reference cores. Beyond this a comparison of the DRAKULA II results with the VSOP calculations for these reference cores is performed and discussed. Especially the new graphical plotting possibility has to be mentioned for the burn-up and load condition of individual fuel element balls during their flow through the core in addition with the netto balance of the isotope vector at their removal from the reactor. (orig.) [de

Analysis of Topaz-II reactor performance using MCNP and TFEHX

International Nuclear Information System (INIS)

Lee, H.H.; Klein, A.C.

1993-01-01

Data reported by Russian scientist and engineers for the TOPAZ-II Space Nuclear Power is compared with analytical results calculated using the Monte Carlo Neutron and Photon (MCNP) and TFEHX computer codes. The results of these comparisons show good agreement with the TOPAZ-II neutronics, thermionic and thermal hydraulics performance. A detailed description of the TOPAZ-II reactor and of the TFE should enhance the performance of the both codes in modeling the reactor and TFE performances

Promoting Graphical Thinking: Using Temperature and a Graphing Calculator to Teach Kinetics Concepts

Science.gov (United States)

Cortes-Figueroa, Jose E.; Moore-Russo, Deborah A.

2004-01-01

A combination of graphical thinking with chemical and physical theories in the classroom is encouraged by using the Calculator-Based Laboratory System (CBL) with a temperature sensor and graphing calculator. The theory of first-order kinetics is logically explained with the aid of the cooling or heating of the metal bead of the CBL's temperature…

Synthesis and characterisation of Cu(II), Ni(II), Mn(II), Zn(II) and VO(II ...

Indian Academy of Sciences (India)

Unknown

Synthesis and characterisation of Cu(II), Ni(II), Mn(II), Zn(II) and VO(II) Schiff base complexes derived from o-phenylenediamine and acetoacetanilide. N RAMAN*, Y PITCHAIKANI RAJA and A KULANDAISAMY. Department of Chemistry, VHNSN College, Virudhunagar 626 001, India e-mail: ra_man@123india.com.

Virtual screening of combinatorial library of novel benzenesulfonamides on mycobacterial carbonic anhydrase II

Directory of Open Access Journals (Sweden)

Dikant F.

2016-12-01

Full Text Available Combinatorial library of novel benzenesulfonamides was docked (Schrodinger Glide into mycobacterial carbonic anhydrase (mtCA II and human (hCA II isoforms with an aim to find drug candidates with selective activity on mtCA II. The predicted selectivity was calculated based on optimized MM-GBSA free energies for ligand enzyme interactions. Selectivity, LogP (o/w and interaction energy were used to calculate the selection index which determined the subset of best scoring molecules selected for further evaluation. Structure-activity relationship was found for fragment subsets, showing us the possible way regarding how to influence lipophilicity without affecting ligand-enzyme binding properties.

Methods for calculating nonconcave entropies

International Nuclear Information System (INIS)

Touchette, Hugo

2010-01-01

Five different methods which can be used to analytically calculate entropies that are nonconcave as functions of the energy in the thermodynamic limit are discussed and compared. The five methods are based on the following ideas and techniques: (i) microcanonical contraction, (ii) metastable branches of the free energy, (iii) generalized canonical ensembles with specific illustrations involving the so-called Gaussian and Betrag ensembles, (iv) the restricted canonical ensemble, and (v) the inverse Laplace transform. A simple long-range spin model having a nonconcave entropy is used to illustrate each method

Biologically active new Fe(II, Co(II, Ni(II, Cu(II, Zn(II and Cd(II complexes of N-(2-thienylmethylenemethanamine

Directory of Open Access Journals (Sweden)

C. SPÎNU

2008-04-01

Full Text Available Iron(II, cobalt(II, nickel (II, copper (II, zinc(II and cadmium(II complexes of the type ML2Cl2, where M is a metal and L is the Schiff base N-(2-thienylmethylenemethanamine (TNAM formed by the condensation of 2-thiophenecarboxaldehyde and methylamine, were prepared and characterized by elemental analysis as well as magnetic and spectroscopic measurements. The elemental analyses suggest the stoichiometry to be 1:2 (metal:ligand. Magnetic susceptibility data coupled with electronic, ESR and Mössbauer spectra suggest a distorted octahedral structure for the Fe(II, Co(II and Ni(II complexes, a square-planar geometry for the Cu(II compound and a tetrahedral geometry for the Zn(II and Cd(II complexes. The infrared and NMR spectra of the complexes agree with co-ordination to the central metal atom through nitrogen and sulphur atoms. Conductance measurements suggest the non-electrolytic nature of the complexes, except for the Cu(II, Zn(II and Cd(II complexes, which are 1:2 electrolytes. The Schiff base and its metal chelates were screened for their biological activity against Escherichia coli, Staphylococcus aureus and Pseudomonas aeruginosa and the metal chelates were found to possess better antibacterial activity than that of the uncomplexed Schiff base.

Absolute Kr I and Kr II transition probabilities

International Nuclear Information System (INIS)

Brandt, T.; Helbig, V.; Nick, K.P.

1982-01-01

Transition probabilities for 11 KrI and 9 KrII lines between 366.5 and 599.3nm were obtained from measurements with a wall-stabilised arc at atmospheric pressure in pure krypton. The population densities of the excited krypton levels were calculated under the assumption of LTE from electron densities measured by laser interferometry. The uncertainties for the KrI and the KrII data are 15 and 25% respectively. (author)

The variance of the locally measured Hubble parameter explained with different estimators

DEFF Research Database (Denmark)

Odderskov, Io Sandberg Hess; Hannestad, Steen; Brandbyge, Jacob

2017-01-01

We study the expected variance of measurements of the Hubble constant, H0, as calculated in either linear perturbation theory or using non-linear velocity power spectra derived from N-body simulations. We compare the variance with that obtained by carrying out mock observations in the N......-body simulations, and show that the estimator typically used for the local Hubble constant in studies based on perturbation theory is different from the one used in studies based on N-body simulations. The latter gives larger weight to distant sources, which explains why studies based on N-body simulations tend...... to obtain a smaller variance than that found from studies based on the power spectrum. Although both approaches result in a variance too small to explain the discrepancy between the value of H0 from CMB measurements and the value measured in the local universe, these considerations are important in light...

Fast Algorithm for Computing the Discrete Hartley Transform of Type-II

Directory of Open Access Journals (Sweden)

Mounir Taha Hamood

2016-06-01

Full Text Available The generalized discrete Hartley transforms (GDHTs have proved to be an efficient alternative to the generalized discrete Fourier transforms (GDFTs for real-valued data applications. In this paper, the development of direct computation of radix-2 decimation-in-time (DIT algorithm for the fast calculation of the GDHT of type-II (DHT-II is presented. The mathematical analysis and the implementation of the developed algorithm are derived, showing that this algorithm possesses a regular structure and can be implemented in-place for efficient memory utilization.The performance of the proposed algorithm is analyzed and the computational complexity is calculated for different transform lengths. A comparison between this algorithm and existing DHT-II algorithms shows that it can be considered as a good compromise between the structural and computational complexities.

Calculating the Candy Price Index: A Classroom Inflation Experiment.

Science.gov (United States)

Hazlett, Denise; Hill, Cynthia D.

2003-01-01

Outlines how students develop a price index based on candy-purchasing decisions made by class members. Explains that students used the index to practice calculating inflation rates and to consider the strengths and weaknesses of the consumer price index (CPI). States that the exercise has been used in introductory and intermediate macroeconomics…

Calculation of groundwater travel time

International Nuclear Information System (INIS)

Arnett, R.C.; Sagar, B.; Baca, R.G.

1984-12-01

Pre-waste-emplacement groundwater travel time is one indicator of the isolation capability of the geologic system surrounding a repository. Two distinct modeling approaches exist for prediction of groundwater flow paths and travel times from the repository location to the designated accessible environment boundary. These two approaches are: (1) the deterministic approach which calculates a single value prediction of groundwater travel time based on average values for input parameters and (2) the stochastic approach which yields a distribution of possible groundwater travel times as a function of the nature and magnitude of uncertainties in the model inputs. The purposes of this report are to (1) document the theoretical (i.e., mathematical) basis used to calculate groundwater pathlines and travel times in a basalt system, (2) outline limitations and ranges of applicability of the deterministic modeling approach, and (3) explain the motivation for the use of the stochastic modeling approach currently being used to predict groundwater pathlines and travel times for the Hanford Site. Example calculations of groundwater travel times are presented to highlight and compare the differences between the deterministic and stochastic modeling approaches. 28 refs

TERMOD II: an interactive code for analysing intake of radionuclides by man through terrestrial pathways

International Nuclear Information System (INIS)

Zach, R.

1978-11-01

An interactive code, TERMOD II, has been written in FORTRAN IV for the PDP 10. This code allows calculation of the time-dependent input of radionuclides through terrestrial pathways to man following an acute or accidental release. TERMOD II calculates daily input rates of radioactivity and the total intake rate over specified periods. To calculate these rates, TERMOD II uses the TERMOD model developed at Oak Ridge National Laboratory. This model includes three food types which can be contaminated by fallout radionuclides. Food crops and grass can be contaminated by direct foliar deposition and by root uptake. Milk and beef can be contaminated by direct foliar deposition and by root uptake. Milk and beef can be contaminated via ingestion of contaminated grass. The user of TERMOD II can choose from 78 different radionuclides. Additional radionuclides can be added as more data become available. Summaries of intake rates can be displayed at a local terminal or at an auxiliary high-speed printer. (author)

International fusion materials irradiation facility and neutronic calculations for its test modules

International Nuclear Information System (INIS)

Sokcic-Kostic, M.

1997-01-01

The International Fusion Material Irradiation Facility (IFMIF) is a projected high intensity neutron source for material testing. Neutron transport calculations for the IFMIF project are performed for variety of here explained reasons. The results of MCNP neutronic calculations for IFMIF test modules with NaK and He cooled high flux test cells are presented in this paper. (author). 3 refs., 2 figs., 3 tabs

The self shielding module of Apollo.II; Module d`autoprotection du code Apollo.II

Energy Technology Data Exchange (ETDEWEB)

Sanchez, R.

1994-06-01

This note discusses the methods used in the APOLLO.II code for the calculation of self shielded multigroup cross sections. Basically, the calculation consists in characterizing a heterogenous medium with a single parameter: the background cross section, which is in then used to interpolate reaction rates from pre tabulated values. Very fine multigroup slowing down calculations in homogenous media are used to generate these tables, which contain absorption, diffusion and production reaction rates per group, resonant isotope, temperature and background cross section. Multigroup self shielded cross sections are determined from an equivalence that preserves absorption rates at a slowing down problem with given sources. This article gives a detailed description of the PIC and ``dilution matrix`` formalisms that are used in the homogenization step, as well as the utilization of Bell macro-groups and the different quadrature formulas that may be used in the calculations. Self shielding techniques for isotopic resonant mixtures are also discussed. (author). 2 refs., 193 figs., 2 tabs.

Complexes of cobalt(II), nickel(II), copper(II), zinc(II), cadmium(II) and dioxouranium(II) with thiophene-2-aldehydethiosemicarbazone

International Nuclear Information System (INIS)

Singh, Balwan; Misra, Harihar

1986-01-01

Metal complexes of thiosemicarbazides have been known for their pharmacological applications. Significant antitubercular, fungicidal and antiviral activities have been reported for thiosemicarbazides and their derivatives. The present study describes the systhesis and characterisation of complexes of Co II , Cu II , Zn II ,Cd II and UO II with thiosemicarbazone obtained by condensing thiophene-2-aldehyde with thiosemicarbazide. 17 refs., 2 tables. (author)

Expected performance properties of the ASDEX upgrade toroidal field magnet derived from calculations and materials investigations

International Nuclear Information System (INIS)

Streibl, B.; Mukherjee, S.

1989-11-01

This is a summary of the TF-magnet calculation results for the 1984 phase-II proposal including supplements (also considering disturbances) of the performance of ASDEX Upgrade. Calculation results are as reliable as the assumptions incorporated, so that investigations of materials and design components were always used to complete the calculations. (orig.) [de

An extreme Fe II emitter the narrow line quasar PHL 1092

CERN Document Server

Bergeron, J

1980-01-01

A search for Fe II emission in a sample of radio-quiet quasars has revealed the outstanding properties of PHL 1092. Intense Fe II lines dominate the entire spectrum, and the Fe II UV multiplets are nearly as strong as the optical ones. In contrast the extreme weakness of the Balmer and Mg II lines is striking. For the first time, Fe I lines are identified in an extra-galactic object. The lines are narrow, with a FWHM of 1300 km s/sup -1/. The presence of Fe II UV lines and Fe I lines from the ground state requires moderate column densities. However Fe/sup 0/ can exist only in a region completely shielded from the UV continuum. The weakness of Mg II and H beta relative to Fe II lines is best explained by their thermalization. The emitting region is of high electron density n/sub e/ approximately=10/sup 12/ cm/sup -3/, low temperature T approximately=10000K, and has an optical depth in the Fe II UV lines tau /sub UV/ approximately=10/sup 3/-10/sup 4/. It is speculated that for higher densities all the lines wou...

Synthesis, Crystal Structures, Magnetic Properties, and Theoretical Investigation of a New Series of NiII-LnIII-WV Heterotrimetallics: Understanding the SMM Behavior of Mixed Polynuclear Complexes.

Science.gov (United States)

Vieru, Veacheslav; Pasatoiu, Traian D; Ungur, Liviu; Suturina, Elizaveta; Madalan, Augustin M; Duhayon, Carine; Sutter, Jean-Pascal; Andruh, Marius; Chibotaru, Liviu F

2016-12-05

The polynuclear compounds containing anisotropic metal ions often exhibit efficient barriers for blocking of magnetization at fairly arbitrary geometries. However, at variance with mononuclear complexes, which usually become single-molecule magnets (SMM) under the sole requirement of a highly axial crystal field at the metal ion, the factors influencing the SMM behavior in polynuclear complexes, especially, with weakly axial magnetic ions, still remain largely unrevealed. As an attempt to clarify these conditions, we present here the synthesis, crystal structures, magnetic behavior, and ab initio calculations for a new series of Ni II -Ln III -W V trimetallics, [(CN) 7 W(CN)Ni(H 2 O)(valpn)Ln(H 2 O) 4 ]·H 2 O (Ln = Y 1, Eu 2, Gd 3, Tb 4, Dy 5, Lu 6). The surprising finding is the absence of the magnetic blockage even for compounds involving strongly anisotropic Dy III and Tb III metal ions. This is well explained by ab initio calculations showing relatively large transversal components of the g-tensor in the ground exchange Kramers doublets of 1 and 4 and large intrinsic tunneling gaps in the ground exchange doublets of 3 and 5. In order to get more insight into this behavior, another series of earlier reported compounds with the same trinuclear [W V Ni II Ln III ] core structure, [(CN) 7 W(CN)Ni(dmf)(valdmpn)Ln(dmf) 4 ]·H 2 O (Ln = Gd III 7, Tb III 8a, Dy III 9, Ho III 10), [(CN) 7 W(CN)Ni(H 2 O)(valdmpn)Tb(dmf) 2.5 (H 2 O) 1.5 ]·H 2 O·0.5dmf 8b, and [(CN) 7 W(CN)Ni(H 2 O)(valdmpn)Er(dmf) 3 (H 2 O) 1 ]·H 2 O·0.5dmf 11, has been also investigated theoretically. In this series, only 8b exhibits SMM behavior which is confirmed by the present ab initio calculations. An important feature for the entire series is the strong ferromagnetic coupling between Ni(II) and W(V), which is due to an almost perfect trigonal dodecahedron geometry of the octacyano wolframate fragment. The reason why only 8b is an SMM is explained by positive zero-field splitting on the nickel

Verification of MVP-II and SRAC2006 code to the core physics vera benchmark problem

International Nuclear Information System (INIS)

Jati Susilo

2014-01-01

In this research, verification calculation for VERA core physics benchmark on the Zero Power Physical Test (ZPPT) of the nuclear reactor Watts Bar 1. The reactor is a 1000 MWe class of PWR designed by. Westinghouse, arranged from 193 unit of 17 x 17 fuel assembly consisting 3 type enrichment of UO2 that are 2.1wt%, 2.619wt% and 3.1wt%. Core power factor distribution and k-eff calculation has been done for the first cycle operation of the core at beginning of cycle (BOC) and hot zero power (HZP). In this calculation, MVP-II and CITATION module of SRAC2006 computer code has been used with ENDF/B-VII.0. cross section data library. Calculation result showed that differences value of k-eff for the core at controlled and uncontrolled condition between reference with MVP-II (-0,07% and -0,014%) and SRAC2006 (0,92% and 0,99%) are very small or below 1%. Differences value of radial power peaking factor at controlled and uncontrolled of the core between reference value with MVP-II are 0,38% and 1,53%, even though with SRAC2006 are 1,13% and -2,45%. It can be said that the calculation result by both computer code showing suitability with reference value. In order to determinate of criticality of the core, the calculation result using MVP-II code is more conservative compare with SRAC2006 code. (author)

Metalloantibiotic Mn(II)-bacitracin complex mimicking manganese superoxide dismutase

International Nuclear Information System (INIS)

Piacham, Theeraphon; Isarankura-Na-Ayudhya, Chartchalerm; Nantasenamat, Chanin; Yainoy, Sakda; Ye Lei; Buelow, Leif; Prachayasittikul, Virapong

2006-01-01

Superoxide dismutase (SOD) activities of various metallobacitracin complexes were evaluated using the riboflavin-methionine-nitro blue tetrazolium assay. The radical scavenging activity of various metallobacitracin complexes was shown to be higher than those of the negative controls, e.g., free transition metal ions and metal-free bacitracin. The SOD activity of the complex was found to be in the order of Mn(II) > Cu(II) > Co(II) > Ni(II). Furthermore, the effect of bacitracin and their complexation to metals on various microorganisms was assessed by antibiotic susceptibility testing. Moreover, molecular modeling and quantum chemical calculation of the metallobacitracin complex was performed to evaluate the correlation of electrostatic charge of transition metal ions on the SOD activity

Improvements in SISCOM II technology; Introduccion de Mejoras Tecnologicas en el SISCOM II

Energy Technology Data Exchange (ETDEWEB)

NONE

2000-07-01

This document is the Final Report for the project Introduccion de Mejoras Tecnologicas en el SISCOM II, or Improvements in SISCOM II Technology. It consists of a brief description of the activities carried out during the project, and several Annexes that explain in a deeper way each result. SISCOM II is the main telemetry system currently in use in the Spanish underground coal mining, but it was developed ten years ago and needed a technological update, which was the objective of this project. The aims of the project were: To develop Hardware and Software for the Out stations currently used (maintenance developments) To design new hardware and software, easier to use in the current and new applications of SISCOM II Both objectives were met, although not in the way originally intended. The main results were: In the field of old Out stations update: A new set of boards for the old Out stations was developed Out station's firmware was updated for the new hardware In the field new hardware and software design: SISCOM II Supervision software was completely rewritten, and now runs under Windows 3.11/Windows 95 (Originally it ran under DOS) A new hardware configuration (the RELIA 2000), easier to assembly, install and reconfigured, together with its firmware, was developed Generally speaking the activities were carried out accordingly to the original schedule, with one exception, due to changes in the market of this type of Systems. Because of the changes, which happened by the end of the project's time span, the structure of the new hardware was somehow different to the original design, although its functionality and performance is similar or even better than those of the original one.

Improvements in SISCOM II technology; Introduccion de Mejoras Tecnologicas en el SISCOM II

Energy Technology Data Exchange (ETDEWEB)

NONE

2000-07-01

This document is the Final Report for the project Introduccion de Mejoras Tecnologicas en el SISCOM II, or Improvements in SISCOM II Technology. It consists of a brief description of the activities carried out during the project, and several Annexes that explain in a deeper way each result. SISCOM II is the main telemetry system currently in use in the Spanish underground coal mining, but it was developed ten years ago and needed a technological update, which was the objective of this project. The aims of the project were: To develop Hardware and Software for the Out stations currently used (maintenance developments) To design new hardware and software, easier to use in the current and new applications of SISCOM II Both objectives were met, although not in the way originally intended. The main results were: In the field of old Out stations update: A new set of boards for the old Out stations was developed Out station's firmware was updated for the new hardware In the field new hardware and software design: SISCOM II Supervision software was completely rewritten, and now runs under Windows 3.11/Windows 95 (Originally it ran under DOS) A new hardware configuration (the RELIA 2000), easier to assembly, install and reconfigured, together with its firmware, was developed Generally speaking the activities were carried out accordingly to the original schedule, with one exception, due to changes in the market of this type of Systems. Because of the changes, which happened by the end of the project's time span, the structure of the new hardware was somehow different to the original design, although its functionality and performance is similar or even better than those of the original one.

On Phonons in Simple Metals II. Calculated Dispersion Curves In Aluminium

Energy Technology Data Exchange (ETDEWEB)

Johnson, R [AB Atomenergi, Nykoeping (Sweden); Westin, A [Dept. of Theore tical Physics, Univ. of Uppsala, Uppsala (Sweden)

1969-07-15

The real part of the dynamical matrix, derived earlier in a weak local potential ion-electron interaction model of the metal, is investigated in the case of aluminium. It is shown that the free electron, or Lindhard, dielectric function leads to a picture of the metal which is inconsistent with the dHvA observations of the Fermi surface. By adjusting one parameter, however, the experimental phonon frequencies are reproduced satisfactorily. Even some simple structure in the derivative d{omega}/dq can be reproduced in this way. Although corrections to the Lindhard dielectric matrix give no essential contributions to the dynamical matrix, the first order corrections, which are the most important, can explain the observed Fermi surface. Much of the observed structure in the phonon dispersion curves seems also to be due to these non-diagonal terms in the dielectric matrix.

CNDO/2 calculations for α-oximino-acetoacetanilide thiosemicarbazone and synthesis and characterization of some metal chelates derived from it

International Nuclear Information System (INIS)

Patel, P.S.; Ray, A.; Patel, M.M.

1992-01-01

Solid complexes of α-oximinoacetoacetanilide thiosemicarbazone (OAATS) with Ni(II), Co(II), Zn(II), Mn(II), Cd(II), Hg(II) and UO 2 (II) have been prepared and characterized on the basis of their elemental analyses, conductivity, differential scanning calorimetry, thermogravimetric analysis, infrared and electronic spectral measurements, in conjunction with magnetic susceptibility measurements. Molecular orbital calculations employing the CNDO/2 method have been made for a number of conformations of the ligand molecule to ascertain the most stable one. (author). 24 refs., 3 figs., 2 tabs

Development and application of the PBMR fission product release calculation model

International Nuclear Information System (INIS)

Merwe, J.J. van der; Clifford, I.

2008-01-01

At PBMR, long-lived fission product release from spherical fuel spheres is calculated using the German legacy software product GETTER. GETTER is a good tool when performing calculations for fuel spheres under controlled operating conditions, including irradiation tests and post-irradiation heat-up experiments. It has proved itself as a versatile reactor analysis tool, but is rather cumbersome when used for accident and sensitivity analysis. Developments in depressurized loss of forced cooling (DLOFC) accident analysis using GETTER led to the creation of FIssion Product RElease under accident (X) conditions (FIPREX), and later FIPREX-GETTER. FIPREX-GETTER is designed as a wrapper around GETTER so that calculations can be carried out for large numbers of fuel spheres with design and operating parameters that can be stochastically varied. This allows full Monte Carlo sensitivity analyses to be performed for representative cores containing many fuel spheres. The development process and application of FIPREX-GETTER in reactor analysis at PBMR is explained and the requirements for future developments of the code are discussed. Results are presented for a sample PBMR core design under normal operating conditions as well as a suite of design-base accident events, illustrating the functionality of FIPREX-GETTER. Monte Carlo sensitivity analysis principles are explained and presented for each calculation type. The plan and current status of verification and validation (V and V) is described. This is an important and necessary process for all software and calculation model development at PBMR

An evaluation of multigroup flux predictions in the EBR-II core

International Nuclear Information System (INIS)

Hill, R.N.; Fanning, T.H.; Finck, P.J.

1991-01-01

The unique physics characteristics of EBR-II which are difficult to model with conventional neutronic methodologies are identified; the high neutron leakage fraction and importance of neutron reflection cause errors when conventional calculational approximations are utilized. In this paper, various conventional and higher-order group constant evaluations and flux computation methods are compared for a simplified R-Z model of the EBR-II system. Although conventional methods do provide adequate predictions of the flux in the core region, significant mispredictions are observed in the reflector and radial blanket regions. Calculational comparisons indicate that a fine energy group structure is required for accurate predictions of the eigenvalue and flux distribution; greater detail is needed in the iron resonance scattering treatment. Calculational comparisons also indicate that transport theory with detailed anisotropic scattering treatment is required

An evaluation of multigroup flux predictions in the EBR-II core

Energy Technology Data Exchange (ETDEWEB)

Hill, R.N.; Fanning, T.H.; Finck, P.J.

1991-12-31

The unique physics characteristics of EBR-II which are difficult to model with conventional neutronic methodologies are identified; the high neutron leakage fraction and importance of neutron reflection cause errors when conventional calculational approximations are utilized. In this paper, various conventional and higher-order group constant evaluations and flux computation methods are compared for a simplified R-Z model of the EBR-II system. Although conventional methods do provide adequate predictions of the flux in the core region, significant mispredictions are observed in the reflector and radial blanket regions. Calculational comparisons indicate that a fine energy group structure is required for accurate predictions of the eigenvalue and flux distribution; greater detail is needed in the iron resonance scattering treatment. Calculational comparisons also indicate that transport theory with detailed anisotropic scattering treatment is required.

An evaluation of multigroup flux predictions in the EBR-II core

Energy Technology Data Exchange (ETDEWEB)

Hill, R.N.; Fanning, T.H.; Finck, P.J.

1991-01-01

The unique physics characteristics of EBR-II which are difficult to model with conventional neutronic methodologies are identified; the high neutron leakage fraction and importance of neutron reflection cause errors when conventional calculational approximations are utilized. In this paper, various conventional and higher-order group constant evaluations and flux computation methods are compared for a simplified R-Z model of the EBR-II system. Although conventional methods do provide adequate predictions of the flux in the core region, significant mispredictions are observed in the reflector and radial blanket regions. Calculational comparisons indicate that a fine energy group structure is required for accurate predictions of the eigenvalue and flux distribution; greater detail is needed in the iron resonance scattering treatment. Calculational comparisons also indicate that transport theory with detailed anisotropic scattering treatment is required.

Explaining clinical behaviors using multiple theoretical models

Directory of Open Access Journals (Sweden)

Eccles Martin P

2012-10-01

Full Text Available Abstract Background In the field of implementation research, there is an increased interest in use of theory when designing implementation research studies involving behavior change. In 2003, we initiated a series of five studies to establish a scientific rationale for interventions to translate research findings into clinical practice by exploring the performance of a number of different, commonly used, overlapping behavioral theories and models. We reflect on the strengths and weaknesses of the methods, the performance of the theories, and consider where these methods sit alongside the range of methods for studying healthcare professional behavior change. Methods These were five studies of the theory-based cognitions and clinical behaviors (taking dental radiographs, performing dental restorations, placing fissure sealants, managing upper respiratory tract infections without prescribing antibiotics, managing low back pain without ordering lumbar spine x-rays of random samples of primary care dentists and physicians. Measures were derived for the explanatory theoretical constructs in the Theory of Planned Behavior (TPB, Social Cognitive Theory (SCT, and Illness Representations specified by the Common Sense Self Regulation Model (CSSRM. We constructed self-report measures of two constructs from Learning Theory (LT, a measure of Implementation Intentions (II, and the Precaution Adoption Process. We collected data on theory-based cognitions (explanatory measures and two interim outcome measures (stated behavioral intention and simulated behavior by postal questionnaire survey during the 12-month period to which objective measures of behavior (collected from routine administrative sources were related. Planned analyses explored the predictive value of theories in explaining variance in intention, behavioral simulation and behavior. Results Response rates across the five surveys ranged from 21% to 48%; we achieved the target sample size for three of

Explaining clinical behaviors using multiple theoretical models.

Science.gov (United States)

Eccles, Martin P; Grimshaw, Jeremy M; MacLennan, Graeme; Bonetti, Debbie; Glidewell, Liz; Pitts, Nigel B; Steen, Nick; Thomas, Ruth; Walker, Anne; Johnston, Marie

2012-10-17

In the field of implementation research, there is an increased interest in use of theory when designing implementation research studies involving behavior change. In 2003, we initiated a series of five studies to establish a scientific rationale for interventions to translate research findings into clinical practice by exploring the performance of a number of different, commonly used, overlapping behavioral theories and models. We reflect on the strengths and weaknesses of the methods, the performance of the theories, and consider where these methods sit alongside the range of methods for studying healthcare professional behavior change. These were five studies of the theory-based cognitions and clinical behaviors (taking dental radiographs, performing dental restorations, placing fissure sealants, managing upper respiratory tract infections without prescribing antibiotics, managing low back pain without ordering lumbar spine x-rays) of random samples of primary care dentists and physicians. Measures were derived for the explanatory theoretical constructs in the Theory of Planned Behavior (TPB), Social Cognitive Theory (SCT), and Illness Representations specified by the Common Sense Self Regulation Model (CSSRM). We constructed self-report measures of two constructs from Learning Theory (LT), a measure of Implementation Intentions (II), and the Precaution Adoption Process. We collected data on theory-based cognitions (explanatory measures) and two interim outcome measures (stated behavioral intention and simulated behavior) by postal questionnaire survey during the 12-month period to which objective measures of behavior (collected from routine administrative sources) were related. Planned analyses explored the predictive value of theories in explaining variance in intention, behavioral simulation and behavior. Response rates across the five surveys ranged from 21% to 48%; we achieved the target sample size for three of the five surveys. For the predictor variables

Mn(II), Zn(II) and VO(II) Schiff

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences; Volume 113; Issue 3. Synthesis and characterisation of Cu(II), Ni(II), Mn(II), Zn(II) and VO(II) Schiff base complexes derived from o-phenylenediamine and acetoacetanilide. N Raman Y Pitchaikani Raja A Kulandaisamy. Inorganic Volume 113 Issue 3 June 2001 pp 183-189 ...

SIMMER-II analysis of transition-phase experiments

International Nuclear Information System (INIS)

Wehner, T.R.; Bell, C.R.

1985-01-01

Analyses of Los Alamos transition-phase experiments with the SIMMER-II computer code are reported. These transient boilup experiments simulated the recriticality-induced transient motion of a boiling pool of molten fuel, molten steel and steel vapor, within a subassembly duct in a liquid-metal fast breeder reactor during the transition phase of a core-disruptive accident. The two purposes of these experiments were to explore and reach a better understanding of fast reactor safety issues, and to provide data for SIMMER-II verification. Experimental data, consisting of four pressure traces and a high-speed movie, were recorded for four sets of initial conditions. For three of the four cases, SIMMER-II-calculated pressures compared reasonably well with the experimental pressures. After a modification to SIMMER-II's liquid-vapor drag correlation, the comparison for the fourth case was reasonable also. 12 refs., 4 figs

Mode-coupling theory and bunch lengthening in SPEAR II

International Nuclear Information System (INIS)

Suzuki, T.; Chin, Y.; Satoh, K.

1983-01-01

A mode-coupling theory of bunched-beam instabilities is developed for a Gaussian bunch. The theory converts Sacherer's integral equation with mode coupling into a matrix eigenvalue problem. The present theory assumes well-defined azimuthal modes and takes into account radial modes which are expressed as superpositions of orthogonal functions. The theory is applied to bunch lengthening observed at SPEAR II. The theory explains qualitative features of the experimental results fairly well, but quantitative agreement is not too good. This is ascribed to insufficient knowledge of the coupling impedance of SPEAR II or to the possibility that such effects as radiation damping and quantum excitation should be included. (author)

Monte Carlo calculations of kQ, the beam quality conversion factor

International Nuclear Information System (INIS)

Muir, B. R.; Rogers, D. W. O.

2010-01-01

Purpose: To use EGSnrc Monte Carlo simulations to directly calculate beam quality conversion factors, k Q , for 32 cylindrical ionization chambers over a range of beam qualities and to quantify the effect of systematic uncertainties on Monte Carlo calculations of k Q . These factors are required to use the TG-51 or TRS-398 clinical dosimetry protocols for calibrating external radiotherapy beams. Methods: Ionization chambers are modeled either from blueprints or manufacturers' user's manuals. The dose-to-air in the chamber is calculated using the EGSnrc user-code egs c hamber using 11 different tabulated clinical photon spectra for the incident beams. The dose to a small volume of water is also calculated in the absence of the chamber at the midpoint of the chamber on its central axis. Using a simple equation, k Q is calculated from these quantities under the assumption that W/e is constant with energy and compared to TG-51 protocol and measured values. Results: Polynomial fits to the Monte Carlo calculated k Q factors as a function of beam quality expressed as %dd(10) x and TPR 10 20 are given for each ionization chamber. Differences are explained between Monte Carlo calculated values and values from the TG-51 protocol or calculated using the computer program used for TG-51 calculations. Systematic uncertainties in calculated k Q values are analyzed and amount to a maximum of one standard deviation uncertainty of 0.99% if one assumes that photon cross-section uncertainties are uncorrelated and 0.63% if they are assumed correlated. The largest components of the uncertainty are the constancy of W/e and the uncertainty in the cross-section for photons in water. Conclusions: It is now possible to calculate k Q directly using Monte Carlo simulations. Monte Carlo calculations for most ionization chambers give results which are comparable to TG-51 values. Discrepancies can be explained using individual Monte Carlo calculations of various correction factors which are more

Design, synthesis, characterization and antibacterial and antifungal activity of a new 2-{(E-[(4-aminophenylimino]-methyl}-4,6-dichlorophenol and its complexes with Co(II, Ni(II, Cu(II and Zn(II: An experimental and DFT study

Directory of Open Access Journals (Sweden)

Bakirdere Emine Gulhan

2016-01-01

Full Text Available In this study, the complexes of Co (II, Ni (II, Cu (II and Zn (II with 2-(E-(4-aminophenyliminomethyl-4,6-dichlorophenol were prepared and characterized by physical, spectral and analytical data. The metal: ligand stoichiometric ratio is 1:2 in all the complexes. The results suggested that the Schiff bases are coordinated to the metal ions through the phenolic oxygens and azomethine nitrogen to give mononuclear complexes. Their structures were elucidated on the basis of elemental analysis, IR, 1H and 13C NMR spectra, UV-VIS, magnetic susceptibility measurements and thermogravimetric analyses. Both the antibacterial and antifungal activities and MIC values of compounds were reported. Among the tested compounds, the most effective compound providing a MIC value of 64 μg/mL is Zn(L2 against C. tropicalis and B. subtilis. The theoretically optimized geometries of complexes have tetrahedral structures. The computed stretching frequencies of C=N, C-O and N-H bonds were found to be in good agreement with experimental data. All calculated frequencies fall within about 5% of the experimental frequency regions.

JOYO MK-II core characteristics database

International Nuclear Information System (INIS)

Ohkawachi, Yasushi; Maeda, Shigetaka; Sekine, Takashi; Aoyama, Takafumi

2003-04-01

The 'JOYO' MK-II core characteristics database was compiled and published in 1998. Comments and requests from many users led to the creation of a revised edition. The revisions include changes to the MAGI calculation code system to use the 70 group JFS-3-J3.2 constant set processed from the JENDL-3.2 library. Total control rod worth, reactor kinetic parameters and the MK-II core performance test results were included per user's requests. The core characteristics obtained from the 32 nd to 35 th operational cycles, which were conducted in the MK-III transition core, were newly added in this revised version. The MK-II core management data and core characteristics data were recorded to CD-ROM for user convenience. The Configuration Data' include the core arrangement and refueling record for each operational cycle. The 'Subassembly Library Data' include the atomic number density, neutron fluence, burn-up, integral power of 362 driver fuel subassemblies and 69 irradiation test subassemblies. The 'Output Data' contain the calculated neutron flux, gamma flux, power density, linear heat rate, coolant and fuel temperature distribution of all the fuel subassemblies at the beginning and end of each operational cycle. The 'Core Characteristics Data' include the measured excess reactivity, control rod worth calibration curve, and reactivity coefficients of temperature, power and burn-up. (author)

Mice take calculated risks.

Science.gov (United States)

Kheifets, Aaron; Gallistel, C R

2012-05-29

Animals successfully navigate the world despite having only incomplete information about behaviorally important contingencies. It is an open question to what degree this behavior is driven by estimates of stochastic parameters (brain-constructed models of the experienced world) and to what degree it is directed by reinforcement-driven processes that optimize behavior in the limit without estimating stochastic parameters (model-free adaptation processes, such as associative learning). We find that mice adjust their behavior in response to a change in probability more quickly and abruptly than can be explained by differential reinforcement. Our results imply that mice represent probabilities and perform calculations over them to optimize their behavior, even when the optimization produces negligible material gain.

Crystal structure, solvothermal synthesis, thermogravimetric studies and DFT calculations of a five-coordinate cobalt(II) compound based on the N,N-bis-(2-hy-droxy-eth-yl)glycine anion.

Science.gov (United States)

Zhou, Yanling; Liu, Xianrong; Wang, Qijun; Wang, Lisheng; Song, Baoling

2016-10-01

The reaction of CoCl 2 ·6H 2 O, N , N -bis-(2-hy-droxy-eth-yl)glycine and tri-ethyl-amine (Et 3 N) in ethanol solution under solvothermal conditions produced crystals of [ N , N -bis-(2-hy-droxy-eth-yl)glycinato]chloridocobalt(II), [Co(C 6 H 12 NO 4 )Cl]. The Co II ion is coordinated in a slightly distorted trigonal-bipyramidal environment which is defined by three O atoms occupying the equatorial plane and the N and Cl atoms in the apical sites. In the crystal, two types of O-H⋯O hydrogen bonds connect the mol-ecules, forming a two-dimensional network parallel to (001). The mol-ecular structure of the title compound confirms the findings of FTIR, elemental analysis, ESI-MS analysis and TG analysis. By using the density functional theory (DFT) (B3LYP) method with 6-31G(d) basis set, the molecular structure has been calculated and optimized.

THE LIFETIME AND POWERS OF FR IIs IN GALAXY CLUSTERS

International Nuclear Information System (INIS)

Antognini, Joe; Bird, Jonathan; Martini, Paul

2012-01-01

We have identified and studied a sample of 151 FR IIs found in brightest cluster galaxies (BCGs) in the MaxBCG cluster catalog with data from FIRST and NVSS. We have compared the radio luminosities and projected lengths of these FR IIs to the projected length distribution of a range of mock catalogs generated by an FR II model and estimate the FR II lifetime to be 1.9 × 10 8 yr. The uncertainty in the lifetime calculation is a factor of two, primarily due to uncertainties in the intracluster medium (ICM) density and the FR II axial ratio. We furthermore measure the jet power distribution of FR IIs in BCGs and find that it is well described by a log-normal distribution with a median power of 1.1 × 10 37 W and a coefficient of variation of 2.2. These jet powers are nearly linearly related to the observed luminosities, and this relation is steeper than many other estimates, although it is dependent on the jet model. We investigate correlations between FR II and cluster properties and find that galaxy luminosity is correlated with jet power. This implies that jet power is also correlated with black hole mass, as the stellar luminosity of a BCG should be a good proxy for its spheroid mass and therefore the black hole mass. Jet power, however, is not correlated with cluster richness, nor is FR II lifetime strongly correlated with any cluster properties. We calculate the enthalpy of the lobes to examine the impact of the FR IIs on the ICM and find that heating due to adiabatic expansion is too small to offset radiative cooling by a factor of at least six. In contrast, the jet power is approximately an order of magnitude larger than required to counteract cooling. We conclude that if feedback from FR IIs offsets cooling of the ICM, then heating must be primarily due to another mechanism associated with FR II expansion.

THE LIFETIME AND POWERS OF FR IIs IN GALAXY CLUSTERS

Energy Technology Data Exchange (ETDEWEB)

Antognini, Joe; Bird, Jonathan; Martini, Paul, E-mail: antognini@astronomy.ohio-state.edu, E-mail: bird@astronomy.ohio-state.edu, E-mail: martini@astronomy.ohio-state.edu [Department of Astronomy, Ohio State University, 140 W 18th Avenue, Columbus, OH 43210 (United States)

2012-09-10

We have identified and studied a sample of 151 FR IIs found in brightest cluster galaxies (BCGs) in the MaxBCG cluster catalog with data from FIRST and NVSS. We have compared the radio luminosities and projected lengths of these FR IIs to the projected length distribution of a range of mock catalogs generated by an FR II model and estimate the FR II lifetime to be 1.9 Multiplication-Sign 10{sup 8} yr. The uncertainty in the lifetime calculation is a factor of two, primarily due to uncertainties in the intracluster medium (ICM) density and the FR II axial ratio. We furthermore measure the jet power distribution of FR IIs in BCGs and find that it is well described by a log-normal distribution with a median power of 1.1 Multiplication-Sign 10{sup 37} W and a coefficient of variation of 2.2. These jet powers are nearly linearly related to the observed luminosities, and this relation is steeper than many other estimates, although it is dependent on the jet model. We investigate correlations between FR II and cluster properties and find that galaxy luminosity is correlated with jet power. This implies that jet power is also correlated with black hole mass, as the stellar luminosity of a BCG should be a good proxy for its spheroid mass and therefore the black hole mass. Jet power, however, is not correlated with cluster richness, nor is FR II lifetime strongly correlated with any cluster properties. We calculate the enthalpy of the lobes to examine the impact of the FR IIs on the ICM and find that heating due to adiabatic expansion is too small to offset radiative cooling by a factor of at least six. In contrast, the jet power is approximately an order of magnitude larger than required to counteract cooling. We conclude that if feedback from FR IIs offsets cooling of the ICM, then heating must be primarily due to another mechanism associated with FR II expansion.

Calculation of displacement and helium production at the Clinton P. Anderson Los Alamos Meson Physics Facility (LAMPF) irradiation facility

International Nuclear Information System (INIS)

Wechsler, M.S.; Davidson, D.R.; Greenwood, L.R.; Sommer, W.F.

1984-01-01

CT: Differential and total displacement and helium production rates are calculated for copper irradiated by spallation neutrons and 760 MeV protons at the Clinton P. Anderson Los Alamos Meson Physics Facility (LAMPF). The calculations are performed using the SPECTER and VNMTC computer codes, the latter being specially designed for spallation radiation damage calculations. For comparison, similar SPECTER calculations are also described for irradiation of copper in EBR-II and RTNS-II. The results indicate substantial contributions to the displacement and helium production rates due to neutrons in the high-energy tail (above 20 MeV) of the LAMPF spallation neutron spectrum. Still higher production rates are calculated for irradiations in the direct proton beam. These results will provide useful background information for research to be conducted at a new irradiation facility at LAMPF

Search for Quasi-isodynamic Effects in TJ-II; Busqueda de efectos quasi-isodinamicos en el TJ-II

Energy Technology Data Exchange (ETDEWEB)

Guasp, J.; Liniers, M. [Ciemat. Madrid (Spain)

2000-07-01

The possibility of quasi-isodynamics effects (QID) in the TJ-II helical axis Stellarator has been explored maintaining the present setting for the toroidal field coils (TFC). In order to do this it has been necessary to implement a new method of calculation, using real space coordinates to follow the particle trajectories, instated the Boozer coordinates as was usual formerly. The result for the exploration of the flexibility diagram of TJ-II, including magnetic axis a shift effects, has been negative. It seems that there are not useful QID regions in TJ-II with the present setting of TFC carrying equal currents in all coils. Nevertheless, in spite of this negative result, the calculation in real space and, mainly, the grater number of configurations analysed, have produced a series of new important results, some of them unexpected. The influence of rational surfaces is very important. Optima and minima of confinement alternate at both sides of the rational values (mainly for the 1/2 by period) in a way very similar to the radial electric field resonance cases. This effect originates in the peculiar orbit topology in the presence of diffusion. Some lines of study are proposed to deal with this problem. Finally, the negative result of the QID search suggests the convenience to start a similar search without the restriction of equal currents on all the TEC. (Author) 18 refs.

High-speed vector-processing system of the MELCOM-COSMO 900II

Energy Technology Data Exchange (ETDEWEB)

Masuda, K; Mori, H; Fujikake, J; Sasaki, Y

1983-01-01

Progress in scientific and technical calculations has lead to a growing demand for high-speed vector calculations. Mitsubishi electric has developed an integrated array processor and automatic-vectorizing fortran compiler as an option for the MELCOM-COSMO 900II computer system. This facilitates the performance of vector calculations and matrix calculations, achieving significant gains in cost-effectiveness. The article outlines the high-speed vector system, includes discussion of compiler structuring, and cites examples of effective system application. 1 reference.

Calculation of parameters for an iron shield experiment

International Nuclear Information System (INIS)

Gavazza, S.

1986-01-01

In this text is carreid out the evaluation of radiation transport methodology, comparying the calculated reactions and dose rates, for neutrons and gama-rays, with the experimental measurements obtained on iron shield, irradiated in YAYOI reactor. Were employed the ENDF/B-IV and VITAMIN-C libraries and the AMPX-II modular system for generation of cross sections, collapsed by the ANISN code. The tranpsort calculations were made by using the DOT 3.5 code, adjusting the spectrum of the iron shield boundary source to the reaction and doses rates, measured at the beginning of shield. The distributions calculated for neutrons and gamma-rays, on iron shield, presented reasonable concordance with the experimental measurements. Finally, is presented a proposal for setting up of an experimental arrangement, using the IEA-R1 reactor, with the purpose of lay down a shielding benchmark. (Author) [pt

The theoretical and computational models of the GASFLOW-II code

International Nuclear Information System (INIS)

Travis, J.R.

1999-01-01

GASFLOW-II is a finite-volume computer code that solves the time-dependent compressible Navier-Stokes equations for multiple gas species in a dispersed liquid water two-phase medium. The fluid-dynamics algorithm is coupled to the chemical kinetics of combusting gases to simulate diffusion or propagating flames in complex geometries of nuclear containments. GASFLOW-II is therefore able to predict gaseous distributions and thermal and pressure loads on containment structures and safety related equipment in the event combustion occurs. Current developments of GASFLOW-II are focused on hydrogen distribution, mitigation measures including carbon dioxide inerting, and possible combustion events in nuclear reactor containments. Fluid turbulence is calculated to enhance the transport and mixing of gases in rooms and volumes that may be connected by a ventilation system. Condensation, vaporization, and heat transfer to walls, floors, ceilings, internal structures, and within the fluid are calculated to model the appropriate mass and energy sinks. (author)

Stark broadening parameters and transition probabilities of persistent lines of Tl II

Science.gov (United States)

de Andrés-García, I.; Colón, C.; Fernández-Martínez, F.

2018-05-01

The presence of singly ionized thallium in the stellar atmosphere of the chemically peculiar star χ Lupi was reported by Leckrone et al. in 1999 by analysis of its stellar spectrum obtained with the Goddard High Resolution Spectrograph (GHRS) on board the Hubble Space Telescope. Atomic data about the spectral line of 1307.50 Å and about the hyperfine components of the spectral lines of 1321.71 Å and 1908.64 Å were taken from different sources and used to analyse the isotopic abundance of thallium II in the star χ Lupi. From their results the authors concluded that the photosphere of the star presents an anomalous isotopic composition of Tl II. A study of the atomic parameters of Tl II and of the broadening by the Stark effect of its spectral lines (and therefore of the possible overlaps of these lines) can help to clarify the conclusions about the spectral abundance of Tl II in different stars. In this paper we present calculated values of the atomic transition probabilities and Stark broadening parameters for 49 spectral lines of Tl II obtained by using the Cowan code including core polarization effects and the Griem semiempirical approach. Theoretical values of radiative lifetimes for 11 levels (eight with experimental values in the bibliography) are calculated and compared with the experimental values in order to test the quality of our results. Theoretical trends of the Stark width and shift parameters versus the temperature for spectral lines of astrophysical interest are displayed. Trends of our calculated Stark width for the isoelectronic sequence Tl II-Pb III-Bi IV are also displayed.

Stress calculations for RTNS-iI 50-cm targets

International Nuclear Information System (INIS)

Schumacher, B.J.; House, P.A.

1981-04-01

Structural calculations made during design of a 50-cm target for the Rotating Target Neutron Source (RTNS-II) are detailed. The limited ability of the current 23-cm diameter target to dissipate the additional beam power required for a yield increase from 2 x 10 13 to 4 x 10 13 neutrons/second has resulted in the need for a larger target. The stresses of several design configurations for a 50-cm target were calculated. The stress contours that would occur in several different target designs with and without various types of structural reinforcement that reduce stress and deflection are presented

Adsorption of Pb(II), Cu(II), Cd(II), Zn(II), Ni(II), Fe(II), and As(V) on bacterially produced metal sulfides.

Science.gov (United States)

Jong, Tony; Parry, David L

2004-07-01

The adsorption of Pb(II), Cu(II), Cd(II), Zn(II), Ni(II), Fe(II) and As(V) onto bacterially produced metal sulfide (BPMS) material was investigated using a batch equilibrium method. It was found that the sulfide material had adsorptive properties comparable with those of other adsorbents with respect to the specific uptake of a range of metals and, the levels to which dissolved metal concentrations in solution can be reduced. The percentage of adsorption increased with increasing pH and adsorbent dose, but decreased with increasing initial dissolved metal concentration. The pH of the solution was the most important parameter controlling adsorption of Cd(II), Cu(II), Fe(II), Ni(II), Pb(II), Zn(II), and As(V) by BPMS. The adsorption data were successfully modeled using the Langmuir adsorption isotherm. Desorption experiments showed that the reversibility of adsorption was low, suggesting high-affinity adsorption governed by chemisorption. The mechanism of adsorption for the divalent metals was thought to be the formation of strong, inner-sphere complexes involving surface hydroxyl groups. However, the mechanism for the adsorption of As(V) by BPMS appears to be distinct from that of surface hydroxyl exchange. These results have important implications to the management of metal sulfide sludge produced by bacterial sulfate reduction.

Characteristics of coronal mass ejections associated with solar frontside and backside metric type II bursts

International Nuclear Information System (INIS)

Kahler, S.W.; Cliver, E.W.; Sheeley, N.R. Jr.; Howard, R.A.; Koomen, M.J.; Michels, D.J.

1985-01-01

We compare fast (v> or =500 km s -1 ) coronal mass ejections (CME's) with reported metric type II bursts to study the properties of CME's associated with coronal shocks. We confirm an earlier report of fast frontside CME's with no associated metric type II bursts and calculate that 33 +- 15% of all fast frontside CME's are not associated with such bursts. Faster CME's are more likely to be associated with type II bursts, as expected from the hypothesis of piston-driven shocks. However, CME brightness and associated peak 3-cm burst intensity are also important factors, as might be inferred from the Wagner and MacQueen (1983) view of type II shocks decoupled from associated CME's. We use the equal visibility of solar frontside and backside CME's to deduce the observability of backside type II bursts. We calculate that 23 +- 7% of all backside type II bursts associated with fast CME's can be observed at the earth and that 13 +- 4% of all type II bursts originate in backside flares. CME speed again is the most important factor in the observability of backside type II bursts

Calculated Bulk Properties of the Actinide Metals

DEFF Research Database (Denmark)

Skriver, Hans Lomholt; Andersen, O. K.; Johansson, B.

1978-01-01

Self-consistent relativistic calculations of the electronic properties for seven actinides (Ac-Am) have been performed using the linear muffin-tin orbitals method within the atomic-sphere approximation. Exchange and correlation were included in the local spin-density scheme. The theory explains...... the variation of the atomic volume and the bulk modulus through the 5f series in terms of an increasing 5f binding up to plutonium followed by a sudden localisation (through complete spin polarisation) in americium...

Determination of static and dynamic reactivity effects in KNK II

International Nuclear Information System (INIS)

Essig, C.

1987-11-01

In the frame of a pre-study of the KNK II test program two series of experiments related to inherent safety characteristics of sodium cooled breeder reactors have been elaborated, which are one basis for the performance of experiments of the Loss Of Flow (LOF) type and the Loss Of Heat Sink (LOHS) type. Tests of this type at KNK II would -different from the earlier tests at RAPSODIE and EBR-II- provide a demonstration of the inherently safe performance in case of a significantly non-zero Doppler effect. With a suitable execution, the foreseen series of experiments allow, as explained in this report, a substantial separation of the reactivity contributions and the determination of reactivity effects, i.e. the time constants of the recouplings. The performance and evaluation of these experiments with respect to the inherent safety potential will once more underline the distinguished role of KNK II for the development of fast breeders [de

VERIFIKASI PAKET PROGRAM MVP-II DAN SRAC2006 PADA KASUS TERAS REAKTOR VERA BENCHMARK.

Directory of Open Access Journals (Sweden)

Jati Susilo

2015-03-01

Full Text Available Dalam penelitian ini dilakukan verifikasi perhitungan benchmark VERA pada kasus Zero Power Physical Test (ZPPT teras reaktor Watts Bar 1. Reaktor tersebut merupakan jenis PWR kelas 1000 MWe yang didesain oleh Westinghouse, tersusun dari 193 perangkat bahan bakar 17×17 dengan 3 jenis pengkayaan UO2 yaitu 2,1wt%, 2,619wt% dan 3,1wt%. Perhitungan nilai k-eff dan distribusi faktor daya dilakukan pada siklus operasi pertama teras dengan kondisi beginning of cycle (BOC dan hot zero power (HZP. Posisi batang kendali dibedakan menjadi uncontrolled (semua batang kendali berada di luar teras, dan controlled (batang kendali Bank D didalam teras. Paket program komputer yang digunakan dalam perhitungan adalah MVP-II dan SRAC2006 modul CITATION dengan data pustaka tampang lintang ENDF/B-VII.0. Hasil perhitungan menunjukkan bahwa perbedaan nilai k-eff teras pada kondisi controlled dan uncontrolled antara referensi dengan MVP-II (-0,07% dan -0,014% dan SRAC2006 (0,92% dan 0,99% sangat kecil atau masih dibawah 1%. Perbedaan faktor daya maksimum teras pada kondisi controlled dan uncontrolled dengan referensi dengan MVP-II adalah 0,38% dan 1,53%, sedangkan dengan SRAC2006 adalah 1,13% dan -2,45%. Dapat dikatakan bahwa kedua paket program komputer menunjukkan hasil perhitungan yang sesuai dengan nilai referensi. Dalam hal penentuan kekritisan teras, maka hasil perhitungan MVP-II lebih konservatif dibandingkan dengan SRAC2006. Kata kunci : MVP-II, SRAC2006, PWR, VERA   In this research, verification calculation for VERA core physics benchmark on the Zero Power Physical Test (ZPPT of the nuclear reactor Watts Bar 1. The reactor is a 1000 MWe class of PWR designed by Westinghouse, arranged from 193 unit of 17×17 fuel assembly consisting 3 type enrichment of UO2 that are 2.1wt%, 2.619wt% and 3.1wt%. Core power factor distribution and k-eff calculation has been done for the first cycle operation of the core at beginning of cycle (BOC and hot zero power (HZP. In this

Internet calculations of thermodynamic properties of substances: Some problems and results

International Nuclear Information System (INIS)

Ustyuzhanin, E E; Ochkov, V F; Shishakov, V V; Rykov, S V

2016-01-01

Internet resources (databases, web sites and others) on thermodynamic properties R = ( p,T,s ,...) of technologically important substances are analyzed. These databases put online by a number of organizations (the Joint Institute for High Temperatures of the Russian Academy of Sciences, Standartinform, the National Institute of Standards and Technology USA, the Institute for Thermal Physics of the Siberian Branch of the Russian Academy of Sciences, etc ) are investigated. Software codes are elaborated in the work in forms of “client functions” those have such characteristics: (i) they are placed on a remote server, (ii) they serve as open interactive Internet resources. A client can use them for a calculation of R properties of substances. “Complex client functions” are considered. They are focused on sharing (i) software codes elaborated to design of power plants (PP) and (ii) client functions those can calculate R properties of working fluids for PP. (paper)

Removal of Ca(II) and Mg(II) from potassium chromate solution on Amberlite IRC 748 synthetic resin by ion exchange

International Nuclear Information System (INIS)

Yu Zhihui; Qi Tao; Qu Jingkui; Wang Lina; Chu Jinglong

2009-01-01

Experimental measurements have been made on the batch ion exchange of Ca(II) and Mg(II) from potassium chromate solution using cation exchanger of Amberlite IRC 748 as K + form. The ion exchange behavior of two alkaline-earth metals on the resin, depending on contact time, pH, temperature and resin dosage was studied. The adsorption isotherms were described by means of the Langmuir and Freundlich isotherms. For Ca(II) ion, the Langmuir model represented the adsorption process better than the Freundlich model. The maximum ion exchange capacity was found to be 47.21 mg g -1 for Ca(II) and 27.70 mg g -1 for Mg(II). The kinetic data were tested using Lagergren-first-order and pseudo-second-order kinetic models. Kinetic data correlated well with the pseudo-second-order kinetic model, indicating that the chemical adsorption was the rate-limiting step. Various thermodynamic parameters such as Gibbs free energy (ΔG o ), enthalpy (ΔH o ) and entropy (ΔS o ) were also calculated. These parameters showed that the ion exchange of Ca(II) and Mg(II) from potassium chromate solution was feasible, spontaneous and endothermic process in nature. The activation energy of ion-exchange (E a ) was determined as 12.34 kJ mol -1 for Ca(II) and 9.865 kJ mol -1 for Mg(II) according to the Arrhenius equation.

New Cu (II), Co(II) and Ni(II) complexes of chalcone derivatives: Synthesis, X-ray crystal structure, electrochemical properties and DFT computational studies

Science.gov (United States)

Tabti, Salima; Djedouani, Amel; Aggoun, Djouhra; Warad, Ismail; Rahmouni, Samra; Romdhane, Samir; Fouzi, Hosni

2018-03-01

The reaction of nickel(II), copper(II) and cobalt(II) with 4-hydroxy-3-[(2E)-3-(1H-indol-3-yl)prop-2-enoyl]-6-methyl-2H-pyran-2-one (HL) leads to a series of new complexes: Ni(L)2(NH3), Cu(L)2(DMF)2 and Co(L)2(H2O). The crystal structure of the Cu(L)2(DMF)2 complex have been determined by X-ray diffraction methods. The Cu(II) lying on an inversion centre is coordinated to six oxygen atoms forming an octahedral elongated. Additionally, the electrochemical behavior of the metal complexes were investigated by cyclic voltammetry at a glassy carbon electrode (GC) in CH3CN solutions, showing the quasi-reversible redox process ascribed to the reduction of the MII/MI couples. The X-ray single crystal structure data of the complex was matched excellently with the optimized monomer structure of the desired compound; Hirschfeld surface analysis supported the packed crystal lattice 3D network intermolecular forces. HOMO/LUMO energy level and the global reactivity descriptors quantum parameters are also calculated. The electrophilic and nucleophilic potions in the complex surface are theoretically evaluated by molecular electrostatic potential and Mulliken atomic charges analysis.

For effective thermodynamic calculation of turbines flow-through by gas and steam

Energy Technology Data Exchange (ETDEWEB)

Fischer, S; Hultsch, M

1982-03-01

A programme system for the medium and multiple section calculation of axial-flow turbines is explained. It allows calculations of turbine flow-through by gas and steam at designing and partial load states. The algorithms are independent upon the formulation of thermodynamic function, so that the programmes can be used for any means of production. The highest accuracy and efficiency can be guaranteed by the use of formulations of thermodynamic functions of water.

The simulation library of the Belle II software system

Science.gov (United States)

Kim, D. Y.; Ritter, M.; Bilka, T.; Bobrov, A.; Casarosa, G.; Chilikin, K.; Ferber, T.; Godang, R.; Jaegle, I.; Kandra, J.; Kodys, P.; Kuhr, T.; Kvasnicka, P.; Nakayama, H.; Piilonen, L.; Pulvermacher, C.; Santelj, L.; Schwenker, B.; Sibidanov, A.; Soloviev, Y.; Starič, M.; Uglov, T.

2017-10-01

SuperKEKB, the next generation B factory, has been constructed in Japan as an upgrade of KEKB. This brand new e+ e- collider is expected to deliver a very large data set for the Belle II experiment, which will be 50 times larger than the previous Belle sample. Both the triggered physics event rate and the background event rate will be increased by at least 10 times than the previous ones, and will create a challenging data taking environment for the Belle II detector. The software system of the Belle II experiment is designed to execute this ambitious plan. A full detector simulation library, which is a part of the Belle II software system, is created based on Geant4 and has been tested thoroughly. Recently the library has been upgraded with Geant4 version 10.1. The library is behaving as expected and it is utilized actively in producing Monte Carlo data sets for various studies. In this paper, we will explain the structure of the simulation library and the various interfaces to other packages including geometry and beam background simulation.

The DFT calculations of structures and EPR parameters for the dinuclear paddle-wheel copper(II) complex {Cu_2(μ_2-O_2CCH_3)_4}(OCNH{sub 2}CH{sub 3}) as powder or single crystal

Energy Technology Data Exchange (ETDEWEB)

Ding, Chang-Chun; Wu, Shao-Yi; Xu, Yong-Qiang; Zhang, Li-Juan; Zhang, Zhi-Hong; Zhu, Qin-Sheng; Wu, Ming-He; Teng, Bao-Hua [Univ. of Electronic Science and Technology of China, Chengdu (China). School of Physical Electronics

2017-07-01

Density functional theory (DFT) calculations of the structures and the Cu{sup 2+} g factors (g{sub x}, g{sub y} and g{sub z}) and hyperfine coupling tensor A (A{sub x}, A{sub y} and A{sub z}) were performed for the paddle-wheel (PW)-type binuclear copper(II) complex {Cu_2(μ_2-O_2CCH_3)_4}(OCNH{sub 2}CH{sub 3}) powder and single crystal. Calculations were carried out with the ORCA software using the functionals BHandHlyp, B3P86 and B3LYP with five different basis sets: 6-311g, 6-311g(d,p), VTZ, def-2 and def2-TZVP. Results were tested by the MPAD analysis to find the most suitable functional and basis sets. The electronic structure and covalency between copper and oxygen were investigated by the electron localisation function and the localised orbital locator as well as the Mayer bond order for the [CuO{sub 5}] group. The optical spectra were theoretically calculated by the time-dependent DFT module and plotted by the Multiwfn program for the [CuO{sub 5}] group and reasonably associated with the local structure in the vicinity of the central ion copper. In addition, the interactions between the OCNH{sub 2}CH{sub 3}, NH{sub 3} and H{sub 2}O molecules and the uncoordinated PW copper(II) complex were studied, and the corresponding adsorption energies, the frequency shifts with respect to the free molecules and the changes of the Cu-Cu distances were calculated and compared with the relevant systems.

Calculation of uncertainties associated to environmental radioactivity measurements and their functions. Practical Procedure II

International Nuclear Information System (INIS)

Gascon, C.; Anton, M.P.

1997-01-01

Environmental radioactivity measurements are mainly affected by counting uncertainties. In this report the uncertainties associated to certain functions related to activity concentration calculations are determined. Some practical exercise are presented to calculate the uncertainties associated to: a) Chemical recovery of a radiochemical separation when employing tracers (i.e. Pu and Am purification from a sediment sample). b) Indirect determination of a mother radionuclide through one of its daughters (i. e. ''210 Pb quantification following its daughter ''210 Po building-up activity). c) Time span from last separation date of one of the components of a disintegration chain (i.e. Am last purification date from a nuclear weapons following ''241 Am and ''241 Pu measurements). Calculations concerning example b) and c) are based on Baterman equations, regulating radioactive equilibria. Although the exercises here presented are performed with certain radionuclides, they could be applied as generic procedures for other alpha-emitting radioelements

Heat flow in a He II filled fin

International Nuclear Information System (INIS)

Warren, R.P.

1984-01-01

This chapter demonstrates the influence of diameter, length, Kapitza conductance and temperature on the heat carrying capacity of an externally cooled, circular He II filled channel with zero net mass flow and of negligible wall thermal resistance. Topics considered include the internal convection mechanism and the heat transfer model (boundary conditions, solution procedure). The large apparent thermal conductivity of He-II is explained by the two fluid model as an internal convection in which there is a counter flow of the normal and superfluids with no net mass flow. A separate bath is considered in which an He-IIp (pressurized superfluid helium) filled fin is immersed which extends from the heated reservoir. A single heat sink can serve multiple heat sources

Modeling of He-N(+) clusters. II. Calculation of He-3(+) vibrational spectrum

Czech Academy of Sciences Publication Activity Database

Karlický, F.; Lepetit, B.; Kalus, R.; Paidarová, Ivana; Gadéa, F. X.

2008-01-01

Roč. 128, č. 12 (2008), 124303-1-11 ISSN 0021-9606 R&D Projects: GA ČR GA203/04/2146 Institutional research plan: CEZ:AV0Z40400503 Keywords : potential energy surface * ab-initio calculation * near-infrared spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.149, year: 2008

Improvements in SISCOM II Technology; Introduccion de Mejoras Tecnologicas en el SISCOM II

Energy Technology Data Exchange (ETDEWEB)

NONE

1998-12-31

This document is the Final Report for the project. Improvements in SISCOM II Technology. It consists of a brief description of the activities carried out during the project, and several Annexes that explain in a deeper way each result. SISCOM II is the main telemetry system currently in use in the Spanish underground coal mining, but it was developed ten years ago and needed a technological update, which was the objective of this project. The aims of the project were: - To develop Hardware and Software for the Outstations currently used (maintenance developments) - To design new hardware and software, easier to use in the current and new applications of SISCOM II Both objectives were met, although not in the way originally intended. The main results were: In the field of old Outstations update: - A new set of boards for the old Outstations was developed - Outstations`s firmware was updated for the new hardware In the field new hardware and software design: - SISCOM II Supervision software was completely rewritten, and now runs under Windows 3.11/Windows 95 (Originally it ran under DOS) - A new hardware configuration (the RELIA 2000), easier to assembly, install and re configure, together with its firmware, was developed Generally speaking the activities were carried out accordingly to the original schedule, with one exception, due to changes in the market of this type of Systems. Because of the changes, which happened by the end of the project`s time span, the structure of the new hardware was somehow different to the original design, although its functionality and performance is similar or even better than those of the original one. (Author)

Improvements in SISCOM II Technology; Introduccion de Mejoras Tecnologicas en el SISCOM II

Energy Technology Data Exchange (ETDEWEB)

NONE

1999-12-31

This document is the Final Report for the project. Improvements in SISCOM II Technology. It consists of a brief description of the activities carried out during the project, and several Annexes that explain in a deeper way each result. SISCOM II is the main telemetry system currently in use in the Spanish underground coal mining, but it was developed ten years ago and needed a technological update, which was the objective of this project. The aims of the project were: - To develop Hardware and Software for the Outstations currently used (maintenance developments) - To design new hardware and software, easier to use in the current and new applications of SISCOM II Both objectives were met, although not in the way originally intended. The main results were: In the field of old Outstations update: - A new set of boards for the old Outstations was developed - Outstations`s firmware was updated for the new hardware In the field new hardware and software design: - SISCOM II Supervision software was completely rewritten, and now runs under Windows 3.11/Windows 95 (Originally it ran under DOS) - A new hardware configuration (the RELIA 2000), easier to assembly, install and re configure, together with its firmware, was developed Generally speaking the activities were carried out accordingly to the original schedule, with one exception, due to changes in the market of this type of Systems. Because of the changes, which happened by the end of the project`s time span, the structure of the new hardware was somehow different to the original design, although its functionality and performance is similar or even better than those of the original one. (Author)

Coin Tossing Explains the Activity of Opposing Microtubule Motors on Phagosomes.

Science.gov (United States)

Sanghavi, Paulomi; D'Souza, Ashwin; Rai, Ashim; Rai, Arpan; Padinhatheeri, Ranjith; Mallik, Roop

2018-05-07

How the opposing activity of kinesin and dynein motors generates polarized distribution of organelles inside cells is poorly understood and hotly debated [1, 2]. Possible explanations include stochastic mechanical competition [3, 4], coordinated regulation by motor-associated proteins [5-7], mechanical activation of motors [8], and lipid-induced organization [9]. Here, we address this question by using phagocytosed latex beads to generate early phagosomes (EPs) that move bidirectionally along microtubules (MTs) in an in vitro assay [9]. Dynein/kinesin activity on individual EPs is recorded as real-time force generation of the motors against an optical trap. Activity of one class of motors frequently coincides with, or is rapidly followed by opposite motors. This leads to frequent and rapid reversals of EPs in the trap. Remarkably, the choice between dynein and kinesin can be explained by the tossing of a coin. Opposing motors therefore appear to function stochastically and independently of each other, as also confirmed by observing no effect on kinesin function when dynein is inhibited on the EPs. A simple binomial probability calculation based on the geometry of EP-microtubule contact explains the observed activity of dynein and kinesin on phagosomes. This understanding of intracellular transport in terms of a hypothetical coin, if it holds true for other cargoes, provides a conceptual framework to explain the polarized localization of organelles inside cells. Copyright © 2018 The Author(s). Published by Elsevier Ltd.. All rights reserved.

Synthesis and spectroscopic studies of biologically active tetraazamacrocyclic complexes of Mn(II, Co(II, Ni(II, Pd(II and Pt(II

Directory of Open Access Journals (Sweden)

Monika Tyagi

2014-01-01

Full Text Available Complexes of Mn(II, Co(II, Ni(II, Pd(II and Pt(II were synthesized with the macrocyclic ligand, i.e., 2,3,9,10-tetraketo-1,4,8,11-tetraazacycoletradecane. The ligand was prepared by the [2 + 2] condensation of diethyloxalate and 1,3-diamino propane and characterized by elemental analysis, mass, IR and 1H NMR spectral studies. All the complexes were characterized by elemental analysis, molar conductance, magnetic susceptibility measurements, IR, electronic and electron paramagnetic resonance spectral studies. The molar conductance measurements of Mn(II, Co(II and Ni(II complexes in DMF correspond to non electrolyte nature, whereas Pd(II and Pt(II complexes are 1:2 electrolyte. On the basis of spectral studies an octahedral geometry has been assigned for Mn(II, Co(II and Ni(II complexes, whereas square planar geometry assigned for Pd(II and Pt(II. In vitro the ligand and its metal complexes were evaluated against plant pathogenic fungi (Fusarium odum, Aspergillus niger and Rhizoctonia bataticola and some compounds found to be more active as commercially available fungicide like Chlorothalonil.

Prenatal radiation exposure. Dose calculation

International Nuclear Information System (INIS)

Scharwaechter, C.; Schwartz, C.A.; Haage, P.; Roeser, A.

2015-01-01

The unborn child requires special protection. In this context, the indication for an X-ray examination is to be checked critically. If thereupon radiation of the lower abdomen including the uterus cannot be avoided, the examination should be postponed until the end of pregnancy or alternative examination techniques should be considered. Under certain circumstances, either accidental or in unavoidable cases after a thorough risk assessment, radiation exposure of the unborn may take place. In some of these cases an expert radiation hygiene consultation may be required. This consultation should comprise the expected risks for the unborn while not perturbing the mother or the involved medical staff. For the risk assessment in case of an in-utero X-ray exposition deterministic damages with a defined threshold dose are distinguished from stochastic damages without a definable threshold dose. The occurrence of deterministic damages depends on the dose and the developmental stage of the unborn at the time of radiation. To calculate the risks of an in-utero radiation exposure a three-stage concept is commonly applied. Depending on the amount of radiation, the radiation dose is either estimated, roughly calculated using standard tables or, in critical cases, accurately calculated based on the individual event. The complexity of the calculation thereby increases from stage to stage. An estimation based on stage one is easily feasible whereas calculations based on stages two and especially three are more complex and often necessitate execution by specialists. This article demonstrates in detail the risks for the unborn child pertaining to its developmental phase and explains the three-stage concept as an evaluation scheme. It should be noted, that all risk estimations are subject to considerable uncertainties.

SCINFI II A program to calculate the standardization curve in liquid scintillation counting

Energy Technology Data Exchange (ETDEWEB)

Grau Carles, A.; Grau Malonda, A.

1985-07-01

A code, SCINFI II, written in BASIC, has been developed to compute the efficiency-quench standardization curve for any beta radionuclide. The free parameter method has been applied. The program requires the standardization curve for 3{sup H} and the polynomial or tabulated relating counting efficiency as figure of merit for both 3{sup H} and the problem radionuclide. The program is applied to the computation, of the counting efficiency for different values of quench when the problem is 14{sup C}. The results of four different computation methods are compared. (Author) 17 refs.

SCINFI II A program to calculate the standardization curve in liquid scintillation counting

International Nuclear Information System (INIS)

Grau Carles, A.; Grau Malonda, A.

1985-01-01

A code, SCINFI II, written in BASIC, has been developed to compute the efficiency-quench standardization curve for any beta radionuclide. The free parameter method has been applied. The program requires the standardization curve for 3 H and the polynomial or tabulated relating counting efficiency as figure of merit for both 3 H and the problem radionuclide. The program is applied to the computation, of the counting efficiency for different values of quench when the problem is 14 C . The results of four different computation methods are compared. (Author) 17 refs

The decline and fall of Type II error rates

Science.gov (United States)

Steve Verrill; Mark Durst

2005-01-01

For general linear models with normally distributed random errors, the probability of a Type II error decreases exponentially as a function of sample size. This potentially rapid decline reemphasizes the importance of performing power calculations.

Fe(II)/Fe(III)-Catalyzed Intramolecular Didehydro-Diels-Alder Reaction of Styrene-ynes.

Science.gov (United States)

Mun, Hyeon Jin; Seong, Eun Young; Ahn, Kwang-Hyun; Kang, Eun Joo

2018-02-02

The intramolecular didehydro-Diels-Alder reaction of styrene-ynes was catalyzed by Fe(II) and Fe(III) to produce various naphthalene derivatives under microwave heating conditions. Mechanistic calculations found that the Fe(II) catalyst activates the styrenyl diene in an inverse-electron-demand Diels-Alder reaction, and the consecutive dehydrogenation reaction can be promoted by either Fe(II)-catalyzed direct dehydrogenation or an Fe(III)-catalyzed rearomatization/dehydrogenation pathway.

Calculation of the Reaction Cross Section for Several Actinides

International Nuclear Information System (INIS)

Hambsch, Franz-Josef; Oberstedt, Stephan; Vladuca, Gheorghita; Tudora, Anabella; Filipescu, Dan

2005-01-01

New, self-consistent, neutron-induced reaction cross-section calculations for 235,238U, 237Np, and 231,232,233Pa have been performed. The statistical model code STATIS was extended to take into account the multi-modality of the fission process. The three most dominant fission modes, the two asymmetric standard I (S1) and standard II (S2) modes, and the symmetric superlong (SL) mode have been taken into account. De-convoluted fission cross sections for these modes in 235,238U(n,f) and 237Np(n,f) based on experimental branching ratios, were calculated for the first time up to the second chance fission threshold. For 235U(n,f) and 233Pa(n,f), the calculations being made up to 50 MeV and 20 MeV incident neutron energy, respectively, higher fission chances have been considered. This implied the need for additional calculations for the neighbouring isotopes.As a side product also mass yield distributions could be calculated at energies hitherto not accessible by experiment. Experimental validation of the predictions is being envisaged

Perencanaan Kegiatan Maintenance Dengan Metode Reability Centered Maintenance (Rcm) II

OpenAIRE

Rachmad Hidayat; Nachnul Ansori; Ali Imron

2010-01-01

Maintenance Activity Planning by Reability Centered Maintenance (RCM) II Method. This research discussmaintenance activity by using RCM II method to determine failure function risk at compresor screw. Calculation isgiven to magnitude optimum time maintenance interval by considering the cost maintenance and the cost reparation.From the research results with RPN points out that critical component that needs to get main priority in givemaintenance on compresor screw are bust logistic on timeworn...

A longitudinal study on predictors of early calculation development among young children at risk for learning difficulties.

Science.gov (United States)

Peng, Peng; Namkung, Jessica M; Fuchs, Douglas; Fuchs, Lynn S; Patton, Samuel; Yen, Loulee; Compton, Donald L; Zhang, Wenjuan; Miller, Amanda; Hamlett, Carol

2016-12-01

The purpose of this study was to explore domain-general cognitive skills, domain-specific academic skills, and demographic characteristics that are associated with calculation development from first grade to third grade among young children with learning difficulties. Participants were 176 children identified with reading and mathematics difficulties at the beginning of first grade. Data were collected on working memory, language, nonverbal reasoning, processing speed, decoding, numerical competence, incoming calculations, socioeconomic status, and gender at the beginning of first grade and on calculation performance at four time points: the beginning of first grade, the end of first grade, the end of second grade, and the end of third grade. Latent growth modeling analysis showed that numerical competence, incoming calculation, processing speed, and decoding skills significantly explained the variance in calculation performance at the beginning of first grade. Numerical competence and processing speed significantly explained the variance in calculation performance at the end of third grade. However, numerical competence was the only significant predictor of calculation development from the beginning of first grade to the end of third grade. Implications of these findings for early calculation instructions among young at-risk children are discussed. Copyright © 2016 Elsevier Inc. All rights reserved.

Fission cross-section calculations and the multi-modal fission model

International Nuclear Information System (INIS)

Hambsch, F.J.

2004-01-01

New, self consistent, neutron-induced reaction cross section calculations for 235,238 U, 237 Np have been performed. The statistical model code STATIS was improved to take into account the multimodality of the fission process. The three most dominant fission modes, the two asymmetric standards I (S1) and standard II (S2) modes and the symmetric superlong (SL) mode have been taken into account. De-convoluted fission cross sections for those modes for 235,238 U(n,f) and 237 Np(n,f) based on experimental branching ratios, were calculated for the first time up to the second chance fission threshold. For 235 U(n,f), the calculations being made up to 28 MeV incident neutron energy, higher fission chances have been considered. This implied the need for additional calculations for the neighbouring isotopes. As a side product also mass yield distributions could be calculated at energies hitherto not accessible by experiment. Experimental validation of the predictions is being envisaged

Revised analysis of singly ionized xenon, Xe II

International Nuclear Information System (INIS)

Hansen, J.E.; Persson, W.

1987-01-01

We present a revised analysis of the spectrum of singly ionized xenon, Xe II. This spectrum has been reanalyzed on the basis of the wavelength material published by Drs J. C. Boyce and C. J. Humphreys. The latter has kindly placed the original wavelength list covering the wavelength range 10220-390 A at our disposal. We report 161 energy levels which have been identified on the basis of classifications of 950 lines. We report first f and g levels in Xe II. Also a number of g-factors have been determined for the first time and we give in total 75 g-factors. We have carried out least-squares fits to the even configurations and report the resulting parameter values and eigenvector compositions. A least-squares fit to the 5p 4 6p configuration is also reported. The levels have been named in jK and for many levels also in LS coupling. The former is the better coupling scheme for Xe II. We present an analysis of the 5s photoelectron satellite spectrum of Xe based on our calculated eigenvector compositions and calculations of transition probabilities for ground state transitions as well as lifetimes for the 6p levels. The latter are compared to recent experimental measurements. A list of wavelengths for observed laser transitions showing the present classifications and a discussion of the determination of the ionization potential of Xe II concludes the paper. (orig.)

Mutual effects of copper and phosphate on their interaction with γ-Al2O3: combined batch macroscopic experiments with DFT calculations.

Science.gov (United States)

Ren, Xuemei; Yang, Shitong; Tan, Xiaoli; Chen, Changlun; Sheng, Guodong; Wang, Xiangke

2012-10-30

The mutual effects of Cu(II) and phosphate on their interaction with γ-Al(2)O(3) are investigated by using batch experiments combined with density functional theory (DFT) calculations. The results of batch experiments show that coexisting phosphate promotes the retention of Cu(II) on γ-Al(2)O(3), whereas phosphate retention is not affected by coexisting Cu(II) at low initial phosphate concentrations (≤ 3.6 mg P/L). Cu-phosphate aqueous complexes control Cu(II) retention through the formation of type B ternary surface complexes (where phosphate bridges γ-Al(2)O(3) and Cu(II)) at pH 5.5. This deduction is further supported by the results of DFT calculations. More specifically, the DFT calculation results indicate that the type B ternary surface complexes prefer to form outer-sphere or monodentate inner-sphere binding mode under our experimental conditions. The enhancement of phosphate retention on γ-Al(2)O(3) in the presence of Cu(II) at high initial phosphate concentrations (>3.6 mg P/L) may be attributed to the formation of 1:2 Cu(II)-phosphate species and/or surface precipitates. Understanding the mutual effects of phosphate and Cu(II) on their mobility and transport in mineral/water environments is more realistic to design effective remediation strategies for reducing their negative impacts on aquatic/terrestrial environments. Copyright © 2012 Elsevier B.V. All rights reserved.

The effect of Cu{sup II} ions in L-asparagine single crystals

Energy Technology Data Exchange (ETDEWEB)

Santana, Ricardo C., E-mail: santana@ufg.br; Gontijo, Henrique O.; Menezes, Arthur F.; Martins, José A.; Carvalho, Jesiel F., E-mail: carvalho@ufg.br

2016-11-15

We report the synthesis, crystal growth, and spectroscopic characterization of L-asparagine monohydrate (LAM) single crystals doped with CuII. The crystals were successfully grown by slow cooling from a supersaturated aqueous solution up to size of 16×12×2 mm{sup 3};the effect of copper impurities in the crystals morphology was discussed. Electron Paramagnetic Resonance (EPR) was used to calculate the g and hyperfine coupling (A) tensors of the CuII ions (g{sub 1}=2.044, g{sub 2}=2.105, g{sub 3}=2.383and A{sub 1}≈0, A{sub 2}=35, A{sub 3}=108 Gauss). The EPR spectra for certain orientations of the magnetic field suggest that CuII ions are coordinated to two {sup 14}N atoms. Correlating the EPR and optical absorption results, the crystal field and the Cu{sup II} orbital bond parameters were calculated. The results indicate that the paramagnetic center occupies interstitial rhombic distorted site and the ground orbital state for the unpaired electron is the d(x{sup 2}-y{sup 2}).

Characterization of Cu(II)-reconstituted ACC Oxidase using experimental and theoretical approaches.

Science.gov (United States)

El Bakkali-Tahéri, Nadia; Tachon, Sybille; Orio, Maylis; Bertaina, Sylvain; Martinho, Marlène; Robert, Viviane; Réglier, Marius; Tron, Thierry; Dorlet, Pierre; Simaan, A Jalila

2017-06-01

1-Aminocyclopropane-1-carboxylic acid oxidase (ACCO) is a non heme iron(II) containing enzyme that catalyzes the final step of the ethylene biosynthesis in plants. The iron(II) ion is bound in a facial triad composed of two histidines and one aspartate (H177, D179 and H234). Several active site variants were generated to provide alternate binding motifs and the enzymes were reconstituted with copper(II). Continuous wave (cw) and pulsed Electron Paramagnetic Resonance (EPR) spectroscopies as well as Density Functional Theory (DFT) calculations were performed and models for the copper(II) binding sites were deduced. In all investigated enzymes, the copper ion is equatorially coordinated by the two histidine residues (H177 and H234) and probably two water molecules. The copper-containing enzymes are inactive, even when hydrogen peroxide is used in peroxide shunt approach. EPR experiments and DFT calculations were undertaken to investigate substrate's (ACC) binding on the copper ion and the results were used to rationalize the lack of copper-mediated activity. Copyright © 2017 Elsevier Inc. All rights reserved.

Preparation of phenacylchloride, morpholinophenacyl and N-Piperidinophenacyl oximes and study of their complexation with Copper (II) and Cobalt (II) ions

International Nuclear Information System (INIS)

Ali, Kamal Eldin Ahmed

1999-01-01

The aim of the present work is to prepare phenacyl chloride oxime and phenacyl of N-Piperidine and morpholine derivatives, and mainly to study their complexes with Cu(II) and Co(II) ions with objective ascertaining that one of these ligands can be used in quantitative extraction of these metal ions from the aqueous solution. Copper (II) salts form 1:1 complexes with the phenyacyl oximes of N-piperidine and morpholine and 1:2 complex with phenacyl chloride oxime. However, cobalt(II) salts form 1:2 complexes with phenacyl oxime of N-piperidine and morpholine but does not complex with phenacyl chloride oxime. The stoichiometry of these complexes were determined by UV/VIS spectrophotometry using the mole ratio, continuous variation and slope ratio methods.The stability constants of the five complexes were calculated from aberrances using Job's method. They showed that the copper (II) and cobalt (II) complexes with N-piperidinophenacy oxime are more stable than those with morpholinophenacyl oxime. Copper (II) complexes with any of these two ligands are more stable than those of cobalt (II). IR spectra of the complexes of copper (II) and cobalt (II) with phenacyl oxime of N-piperidine and morpholine show diminished peaks of hydrogen bonds between N and O atoms of the ligand. Specific extractabilities using amylalcohol of copper (II) complexes with the three ligands increase from PH4 to reach its maximum at PH8. The high value for N-piperidinophenacyl oxime ligand (96%-97%) indicates that, this ligand can be used as analytical reagent for the quantitative spectrophotometric determination of copper (II) salts in aqueous media. Cobalt (II) complexes were formed and extracted from solution only at PH6 (specific PH). The extractabilities ranging from 81.6-87.2% warrants the use of these ligands in quantitative spectrophotometric determination of cobalt (II).(Author)

Time constants and feedback transfer functions of EBR-II subassembly types

International Nuclear Information System (INIS)

Grimm, K.N.; Meneghetti, D.

1986-01-01

Time constants, feedback reactivity transfer functions and power coefficients are calculated for stereotypical subassemblies in the EBR-II reactor. These quantities are calculated from nodal reactivities obtained from a reactor kinetic code analysis for a step change in power. Due to the multiplicity of eigenvalues, there are several time constants for each nodal position in a subassembly. Compared with these calculated values are analytically derived values for the initial node of a given channel

Time constants and feedback transfer functions of EBR-II subassembly types

International Nuclear Information System (INIS)

Grimm, K.N.; Meneghetti, D.

1987-01-01

Time constants, feedback reactivity transfer functions and power coefficients are calculated for stereotypical subassemblies in the EBR-II reactor. These quantities are calculated from nodal reactivities obtained from a reactor kinetic code analysis for a step change in power. Due to the multiplicity of eigenvalues, there are several time constants for each nodal position in a subassembly. Compared with these calculated values are analytically derived values for the initial node of a given channel. (author)

Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II).

Science.gov (United States)

Jankowski, Wojciech; Kurek, Joanna; Barczyński, Piotr; Hoffmann, Marcin

2017-04-01

Colchicine is a tropolone alkaloid from Colchicinum autumnale. It shows antifibrotic, antimitotic, and anti-inflammatory activities, and is used to treat gout and Mediterranean fever. In this work, complexes of colchicine with zinc(II) nitrate were synthesized and investigated using DFT, 1 H and 13 C NMR, FT IR, and ESI MS. The counterpoise-corrected and uncorrected interaction energies of these complexes were calculated. We also calculated their 1 H, 13 C NMR, and IR spectra and compared them with the corresponding experimentally obtained data. According to the ESI MS mass spectra, colchicine forms stable complexes with zinc(II) nitrate that have various stoichiometries: 2:1, 1:1:1, and 2:1:1 with respect to colchichine, Zn(II), and nitrate ion. All of the complexes were investigated using the quantum theory of atoms in molecules (QTAIM). The calculated and the measured spectra showed differences before and after the complexation process. Calculated electron densities and bond critical points indicated the presence of bonds between the ligands and the central cation in the investigated complexes that satisfied the quantum theory of atoms in molecules. Graphical Abstract DFT, NMR, FT IR, ESI MS, QTAIM and puckering studies of complexes of colchicine with Zn(II).

Geometry of the TJ-II in Astra 6.0

International Nuclear Information System (INIS)

Lopez-Bruna, D.; Romero, J.A.; Castejon, F.

2006-01-01

One of the most exploited features of the TJ-II Heliac, a facility in the Laboratorio Nacional de Fusion (CIEMAT, Madrid), is its ability to explore plasmas in different magnetic configurations. For this reason, there are available libraries that provide the metrics and associated magnitudes for many among all possible configurations. On the other hand, the transport codes that can normally be used to perform transport calculations cannot dea properly with these geometries, which is especially delicate when there are induced plasma currents. In the present work we adopt ASTRA, a transport analysis shell, to study the approximations performed when calculations that impose axi-symmetry (as ASTRA does) are performed on magnetic configurations that are not really axi-symmetric. After describing how we obtain those TJ-II metric averages that must be set in ASTRA, we perform two comparisons: (i) we obtain the vacuum rotational transform as deduced from the metric coefficients but imposing axisymmetry, and compare the results with the rotational transform yielded by the existing libraries; and (ii) we build a ID transport code with TJ-II metrics so its results can be compared with those of ASTRA. In both cases, the differences found indicate that evaluating the evolution of the rotational transform under ohmic induction and transport evolution is acceptable assuming that the geometry itself does not evolve. (Author) 11 refs

SIMPLANT: analytic calculation of ion implantation within the Tadpance system

International Nuclear Information System (INIS)

Fawcett, R.J.

1988-04-01

An analytic method for calculating the concentration distribution of dopant atoms introduced into a multilayer semiconductor device by ion beam implantation is explained. Computer software written to apply the method is described. The operation of the software within a semiconductor process and device modelling package is outlined. Implantation distributions generated by the software are illustrated. (author)

Calculation of shielding needed at the wall where cobalt therapy unit Alcyon II is installed

International Nuclear Information System (INIS)

Morales M, F.

1994-01-01

Calculations of shielding at the wall to avoid scattering radiation for the personnel and population were performed. The position of the shielding door was corrected because before it had been placed in front of the beams, thus producing excessive radiation to the operator and personnel and patients. The calculations were based on the German standard (DIN)

Molecular analysis of carnitine palmitoyltransferase II deficiency with hepatocardiomuscular expression

Energy Technology Data Exchange (ETDEWEB)

Bonnefont, J.P.; Cepanec, C.; Leroux, J.P. [Unite INSERM, Paris (France)] [and others

1996-05-01

Carnitine palmitoyltransferase (CPT) II deficiency, an inherited disorder of mitochondrial long-chain fatty-acid (LCFA) oxidation, results in two distinct clinical act phenotypes, namely, an adult (muscular) form and an infantile (hepatocardiomuscular) form. The rationale of this phenotypic heterogeneity is poorly understood. The adult form of the disease is commonly ascribed to the Ser-113-Leu substitution in CPT II. Only few data are available regarding the molecular basis of the infantile form of the disease. We report herein a homozygous A-2399-C transversion predicting a Tyr-628-Ser substitution in a CPT II-deficient infant. In vitro expression of mutant cDNA in COS-1 cells demonstrated the responsibility of this mutation for the disease. Metabolic consequences of the Ser-113-Leu and Tyr-628-Ser substitutions were studied in fibroblasts. The Tyr-628-Ser substitution (infantile form) resulted in a 10% CPT II residual activity, markedly impairing LCFA oxidation, whereas the Ser-113-Leu substitution (adult form) resulted in a 20% CPT II residual activity, without consequence on LCFA oxidation. These data show that CPT II activity has to be reduced below a critical threshold in order for LCFA oxidation in fibroblasts to be impaired. The hypothesis that this critical threshold differs among tissues could provide a basis to explain phenotypic heterogeneity of CPT II deficiency. 32 refs., 5 figs.

Thermodynamic calculations of self- and hetero-diffusion parameters in germanium

International Nuclear Information System (INIS)

Saltas, V.; Vallianatos, F.

2015-01-01

In the present work, the diffusion coefficients of n- and p-type dopants (P, As, Sb, Al) and self-diffusion in crystalline germanium are calculated from the bulk elastic properties of the host material based on the cBΩ thermodynamic model. The calculated diffusion coefficients as a function of temperature and the activation enthalpies prove to be in full agreement with the reported experimental results. Additional point defect parameters such as activation entropy, activation volume and activation Gibbs free energy are also calculated for each diffusing element. The pressure dependence of self-diffusion coefficients in germanium is also verified at high temperatures (876 K–1086 K), in agreement with reported results ranging from ambient pressure up to 600 MPa and is further calculated at pressures up to 3 GPa, where the phase transition to Ge II occurs. - Highlights: • Calculation of diffusivities of n- and p-type dopants in Ge from elastic properties. • Calculation of point defect parameters according to the cBΩ thermodynamic model. • Prediction of the pressure dependence of self-diffusion coefficients in Ge

Model calculations on LIS. II1. 2-, 3- and 7-substituted indanones

International Nuclear Information System (INIS)

Hofer, O.

1979-01-01

The space close to the coordination site of 1-indanone is modified systematically by placing alkyl groups of different bulkiness on C-2, C-3 and C-7, resp. The 1 H-LIS for the compounds are interpreted using the one site and two site model for carbonyl. Precautionary measures are discussed for both models to give reliable results in the calculation. (author)

FRM-II conversion revisited

International Nuclear Information System (INIS)

Glaser, A.; Pistner, C.; Liebert, W.

2000-01-01

The possibilities for a conversion of the currently constructed research reactor FRM-II has been extensively discussed at various RERTR meetings over the past years. In order to support the ongoing decision-making process in Germany, we prepared computer simulations providing extra information on the scientific usability of the converted reactor based on designs proposed by ANL and TUM. The most important results of these calculations are presented and discussed. Special attention is thereby given to the specific German context. (author)

An assessment of methods of calculating sodium-voiding reactivity in plutonium-fuelled fast reactors

International Nuclear Information System (INIS)

Butland, A.T.D.; Simmons, W.N.; Stevenson, J.M.

1980-01-01

After a survey of the requirements an assessment of the accuracy of calculations of the sodium-void effect using UK methods and data is made on the basis of the following work: (a) The analysis of small and large sodium voids in the MOZART and Zebra 13 small (300 MW(e)) fast reactor mock-ups and the BIZET large fast reactor mock-ups, all of conventional design. The analysis was carried out using the UK FGL5 fine group nuclear data library, the MURAL cell code, whole reactor diffusion theory calculations of the neutron flux and perturbation theory methods. Exact perturbation theory was used in many cases, otherwise first-order perturbation theory calculations were adjusted to give results equivalent to exact perturbation theory. (b) Theoretical studies of some effects, including the following: (i) The effects of extrapolating to fuel operating temperature; (ii) Fuel-cycle and burnup effects, including the gradual replacement through a fuel cycle of control-rod absorption by fission product absorption, the loss of fissile material and the change in fuel nuclide relative composition; (iii) The heterogeneity effects of large fuelled subassemblies in pin geometry. (c) Theoretical studies of approximations in the calculational methods, including the following: (i) The importance in the whole reactor calculation of the energy group structure and the spatial mesh, including comparisons of calculations in two (RZ) and three-dimensional geometry; (ii) The importance of reactor material boundaries in the calculation of resonance shielding effects; (iii) The use of neutron fluxes calculated using neutron diffusion theory rather than transport theory. (author)

Effect of Cu(II), Cd(II) and Zn(II) on Pb(II) biosorption by algae Gelidium-derived materials.

Science.gov (United States)

Vilar, Vítor J P; Botelho, Cidália M S; Boaventura, Rui A R

2008-06-15

Biosorption of Pb(II), Cu(II), Cd(II) and Zn(II) from binary metal solutions onto the algae Gelidium sesquipedale, an algal industrial waste and a waste-based composite material was investigated at pH 5.3, in a batch system. Binary Pb(II)/Cu(II), Pb(II)/Cd(II) and Pb(II)/Zn(II) solutions have been tested. For the same equilibrium concentrations of both metal ions (1 mmol l(-1)), approximately 66, 85 and 86% of the total uptake capacity of the biosorbents is taken by lead ions in the systems Pb(II)/Cu(II), Pb(II)/Cd(II) and Pb(II)/Zn(II), respectively. Two-metal results were fitted to a discrete and a continuous model, showing the inhibition of the primary metal biosorption by the co-cation. The model parameters suggest that Cd(II) and Zn(II) have the same decreasing effect on the Pb(II) uptake capacity. The uptake of Pb(II) was highly sensitive to the presence of Cu(II). From the discrete model it was possible to obtain the Langmuir affinity constant for Pb(II) biosorption. The presence of the co-cations decreases the apparent affinity of Pb(II). The experimental results were successfully fitted by the continuous model, at different pH values, for each biosorbent. The following sequence for the equilibrium affinity constants was found: Pb>Cu>Cd approximately Zn.

Factors explaining priority setting at community mental health centres: a quantitative analysis of referral assessments.

Science.gov (United States)

Grepperud, Sverre; Holman, Per Arne; Wangen, Knut Reidar

2014-12-14

Clinicians at Norwegian community mental health centres assess referrals from general practitioners and classify them into three priority groups (high priority, low priority, and refusal) according to need where need is defined by three prioritization criteria (severity, effect, and cost-effectiveness). In this study, we seek to operationalize the three criteria and analyze to what extent they have an effect on clinical-level priority setting after controlling for clinician characteristics and organisational factors. Twenty anonymous referrals were rated by 42 admission team members employed at 14 community mental health centres in the South-East Health Region of Norway. Intra-class correlation coefficients were calculated and logistic regressions were performed. Variation in clinicians' assessments of the three criteria was highest for effect and cost-effectiveness. An ordered logistic regression model showed that all three criteria for prioritization, three clinician characteristics (education, being a manager or not, and "guideline awareness"), and the centres themselves (fixed effects), explained priority decisions. The relative importance of the explanatory factors, however, depended on the priority decision studied. For the classification of all admitted patients into high- and low-priority groups, all clinician characteristics became insignificant. For the classification of patients, into those admitted and non-admitted, one criterion (effect) and "being a manager or not" became insignificant, while profession ("being a psychiatrist") became significant. Our findings suggest that variation in priority decisions can be reduced by: (i) reducing the disagreement in clinicians' assessments of cost-effectiveness and effect, and (ii) restricting priority decisions to clinicians with a similar background (education, being a manager or not, and "guideline awareness").

The physics design of EBR-II; Physique du reacteur EBR-II; Fizicheskij raschet ehksperimental'nogo reaktora - razmnozhitelya EVR-II; Aspectos fisicos del reactor EBR-II

Energy Technology Data Exchange (ETDEWEB)

Loewenstein, W. B. [Argonne National Laboratory, Argonne, IL (United States)

1962-03-15

The physics design oi EBR-II. Calculations of the static, dynamic and long-term reactivity behaviour of EBR-II are reported together with results and analysis of EBR-II dry critical and ZPR-III mock-up experiments. Particular emphasis is given to reactor-physics design problems which arise after the conceptual design is established and before the reactor is built or placed into operation. Reactor-safety analyses and hazards-evaluation considerations are described with their influence on the reactor design. The manner of utilizing the EBR-II mock-up on ZPR-III data and the EBR-II dry critical data is described. These experiments, their analysis and theoretical predictions are the basis for predetermining the physics behaviour of the reactor system. The limitations inherent in applying the experimental data to the performance of the power-reactor system are explored in some detail. This includes the specification of reactor core size and/or fuel-alloy enrichment, provisions for adequate operating and shut-down reactivity, determination of operative temperature and power coefficients of reactivity, and details of power- and flux-distribution as a function of position within the reactor structure. The overall problem of transferring information from simple idealized analytical or experimental geometry to actual hexagonal reactor geometry is described. Nuclear performance, including breeding, of the actual reactor system is compared with that of the idealized conceptual system. The long-term reactivity and power behaviour of the reactor blanket is described within the framework of the proposed cycling of the fuel and blanket alloy. Safety considerations, including normal and abnormal rates of reactivity-insertion, the implication of postulated reactivity effects based on the physical behaviour of the fuel alloy and reactor structure as well as extrapolation of TREAT experiments to the EBR-II system are analysed. The EBR-II core melt-down problem is reviewed. (author

Characterization of the Sr(2+)- and Cd(2+)-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations.

Science.gov (United States)

Pitari, Fabio; Bovi, Daniele; Narzi, Daniele; Guidoni, Leonardo

2015-09-29

The Mn4CaO5 cluster in the oxygen-evolving complex is the catalytic core of the Photosystem II (PSII) enzyme, responsible for the water splitting reaction in oxygenic photosynthesis. The role of the redox-inactive ion in the cluster has not yet been fully clarified, although several experimental data are available on Ca2+-depleted and Ca2+-substituted PSII complexes, indicating Sr2+-substituted PSII as the only modification that preserves oxygen evolution. In this work, we investigated the structural and electronic properties of the PSII catalytic core with Ca2+ replaced with Sr2+ and Cd2+ in the S2 state of the Kok−Joliot cycle by means of density functional theory and ab initio molecular dynamics based on a quantum mechanics/ molecular mechanics approach. Our calculations do not reveal significant differences between the substituted and wild-type systems in terms of geometries, thermodynamics, and kinetics of two previously identified intermediate states along the S2 to S3 transition, namely, the open cubane S2 A and closed cubane S2 B conformers. Conversely, our calculations show different pKa values for the water molecule bound to the three investigated heterocations. Specifically, for Cd-substituted PSII, the pKa value is 5.3 units smaller than the respective value in wild type Ca-PSII. On the basis of our results, we conclude that, assuming all the cations sharing the same binding site, the induced difference in the acidity of the binding pocket might influence the hydrogen bonding network and the redox levels to prevent the further evolution of the cycle toward the S3 state.

Calculation of the dose caused by internal radiation

Energy Technology Data Exchange (ETDEWEB)

NONE

2000-07-01

For the purposes of monitoring radiation exposure it is necessary to determine or to estimate the dose caused by both external and internal radiation. When comparing the value of exposure to the dose limits, account must be taken of the total dose incurred from different sources. This guide explains how to calculate the committed effective dose caused by internal radiation and gives the conversion factors required for the calculation. Application of the maximum values for radiation exposure is dealt with in ST guide 7.2, which also sets out the definitions of the quantities and concepts most commonly used in the monitoring of radiation exposure. The monitoring of exposure and recording of doses are dealt with in ST Guides 7.1 and 7.4.

Calculating earth dam seepage using HYDRUS software applications

Directory of Open Access Journals (Sweden)

Jakub Nieć

2017-06-01

Full Text Available This paper presents simulations of water seepage within and under the embankment dam of Lake Kowalskie reservoir. The aim of the study was to compare seepage calculation results obtained using analytical and numerical methods. In April 1985, after the first filling of the reservoir to normal storage levels, water leaks was observed at the base of the escarpment, on the air side of the dam. In order to control seepage flow, drainage was performed and additional piezometers installed. To explain the causes of increased pressure in the aquifer under the dam in May 1985 a simplified calculation of filtration was performed. Now, on the basis of archived data from the Department of Hydraulic and Sanitary Engineering using 3D HYDRUS STANDARD software, the conditions of seepage under the dam have been recreated and re-calculated. Piezometric pressure was investigated in three variants of drainage, including drainage before and after modernization.

Self-explaining roads

NARCIS (Netherlands)

Horst, A.R.A. van der; Kaptein, N.

1999-01-01

As a means to a sustainable safe traffic environment the concept of Self-Explaining Roads (SER) has been developed. The SER concept advocates a traffic environment that elicits safe driving behaviour simply by its design. In order to support safe driving behaviour and appropriate speed choice,

Electron internal transport barrier formation and dynamics in the plasma core of the TJ-II stellarator

Energy Technology Data Exchange (ETDEWEB)

Estrada, T [Laboratorio Nacional de Fusion por Confinamiento Magnetico, Asociacion Euratom-CIEMAT, 28040 Madrid (Spain); Krupnik, L [Institute of Plasma Physics, NSC ' KIPT' , Kharkov (Ukraine); Dreval, N [Institute of Plasma Physics, NSC ' KIPT' , Kharkov (Ukraine); Melnikov, A [Institute of Nuclear Fusion, RRC ' Kurchatov Institute' , Moscow, Russia (Russian Federation); Khrebtov, S M [Institute of Plasma Physics, NSC ' KIPT' , Kharkov (Ukraine); Hidalgo, C [Laboratorio Nacional de Fusion por Confinamiento Magnetico, Asociacion Euratom-CIEMAT, 28040 Madrid (Spain); Milligen, B van [Laboratorio Nacional de Fusion por Confinamiento Magnetico, Asociacion Euratom-CIEMAT, 28040 Madrid (Spain); Castejon, F [Laboratorio Nacional de Fusion por Confinamiento Magnetico, Asociacion Euratom-CIEMAT, 28040 Madrid (Spain); AscasIbar, E [Laboratorio Nacional de Fusion por Confinamiento Magnetico, Asociacion Euratom-CIEMAT, 28040 Madrid (Spain); Eliseev, L [Institute of Nuclear Fusion, RRC ' Kurchatov Institute' , Moscow, Russia (Russian Federation); Chmyga, A A [Institute of Plasma Physics, NSC ' KIPT' , Kharkov (Ukraine); Komarov, A D [Institute of Plasma Physics, NSC ' KIPT' , Kharkov (Ukraine); Kozachok, A S [Institute of Plasma Physics, NSC ' KIPT' , Kharkov (Ukraine); Tereshin, V [Institute of Plasma Physics, NSC ' KIPT' , Kharkov (Ukraine)

2004-01-01

The influence of magnetic topology on the formation of electron internal transport barriers (e-ITBs) has been studied experimentally in electron cyclotron heated plasmas in the stellarator TJ-II. e-ITB formation is characterized by an increase in core electron temperature and plasma potential. The positive radial electric field increases by a factor of 3 in the central plasma region when an e-ITB forms. The experiments reported demonstrate that the formation of an e-ITB depends on the magnetic configuration. Calculations of the modification of the rotational transform due to plasma current lead to the interpretation that the formation of an e-ITB can be triggered by positioning a low order rational surface close to the plasma core region. In configurations without any central low order rational, no barrier is formed for any accessible value of heating power. Different mechanisms associated with neoclassical/turbulent bifurcations and kinetic effects are put forward to explain the impact of magnetic topology on radial electric fields and confinement.

Resolution of the multigroup scattering equation in a one-dimensional geometry and subsidiary calculations: the MUDE code; Resolution de l'equation multigroupe de la diffusion dans une geometrie a une dimension et calculs annexes: code MUDE

Energy Technology Data Exchange (ETDEWEB)

Bore, C; Dandeu, Y; Saint-Amand, Ch [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1965-07-01

MUDE is a nuclear code written in FORTRAN II for IBM 7090-7094. It resolves a system of difference equations approximating to the one-dimensional multigroup neutron scattering problem. More precisely, this code makes it possible to: 1. Calculate the critical condition of a reactor (k{sub eff}, critical radius, critical composition) and the corresponding fluxes; 2. Calculate the associated fluxes and various subsidiary results; 3. Carry out perturbation calculations; 4. Study the propagation of fluxes at a distance; 5. Estimate the relative contributions of the cross sections (macroscopic or microscopic); 6. Study the changes with time of the composition of the reactor. (authors) [French] MUDE est un code nucleaire ecrit en FORTRAN II pour IBM 7090-7094. Il resout un systeme d'equations aux differences approchant le probleme de diffusion neutronique multigroupe a une dimension. Plus precisement ce code permet de: 1. Calculer la condition critique d'un reacteur (k{sub eff}, rayon critique, composition critique) et les flux correspondants; 2. Calculer les flux adjoints et divers resultats connexes; 3. Effectuer des calculs de perturbation; 4. Etudier la propagation des flux a longue distance; 5. Ponderer des sections efficaces (macroscopiques ou microscopiques); 6. Etudier l'evolution de la composition du reacteur au cours du temps. (auteurs)

Investigation of resonant Raman scattering in type II GaAs/AlAs superlattices

International Nuclear Information System (INIS)

Choi, H.

2001-01-01

As a consequence of the band alignment in GaAs/AIAs superlattices (SLs) and the indirect nature of bulk AIAs, quantum confinement can be used to engineer a Type II system. This produces an electron population in the AIAs longitudinal (X z ) or transverse (X xy ) zone-edge states, which is separated in both direct and reciprocal space from the hole population in the GaAs zone-centre (Γ) states. This thesis is an investigation of the electronic and vibrational structure of Type II GaAs/AIAs SLs using theoretical models and spectroscopic techniques, with special emphasis on Type II resonant Raman (RR) scattering. The majority of this thesis concerns short-period GaAs/AIAs SLs with X z as the lowest conduction band state. A model of the SL electronic band structure is presented, including the effects of interband Γ-X z mixing and the X-point camel's back structure. Interband mixing makes Γ-X z radiative transitions observable in photoluminescence (PL) and RR experiments. Phonon-assisted transitions from the X z state are also observed in PL experiments. Several of the participating phonon modes are unambiguously identified, in good agreement with recent reports. This thesis presents the first detailed experimental and theoretical study of Type II RR scattering from the incoming channel of the X z -related Type II bandgap. The X z - related Type II incoming RR spectra in the GaAs optic phonon region are compared with the Γ-related Type I outgoing RR spectra within several theoretical models. Thereby, the mechanisms of the Type II RR scattering, the origins of the RR lineshape and the polarisation dependence, are fully explained, clarifying the spectral features observed in the GaAs zone-centre optic phonon region. The Type II resonance also allows the observation of zone boundary (X-point) phonons from intervalley (IV) scattering. A model of the IV electron-phonon interaction involving X conduction band electrons and zone boundary phonons in Type II SLs is presented

31P and 1H NMR studies of the structure of enzyme-bound substrate complexes of lobster muscle arginine kinase: Relaxation measurements with Mn(II) and Co(II)

International Nuclear Information System (INIS)

Jarori, G.K.; Ray, B.D.; Rao, B.D.N.

1989-01-01

The paramagnetic effects of Mn(II) and Co(II) on the spin-lattice relaxation rates of 31 P nuclei of ATP and ADP and of Mn(II) on the spin-lattice relaxation rate of the δ protons of arginine bound to arginine kinase from lobster tail muscle have been measured. Temperature variation of 31 P relaxation rates in E-MnADP and E-MnATP yields activation energies (ΔE) in the range 6-10 kcal/mol. Thus, the 31 P relaxation rates in these complexes are exchange limited and cannot provide structural information. However, the relaxation rates in E-CoADP and E-CoATP exhibit frequency dependence and ΔE values in the range 1-2 kcal/mol; i.e., these rates depend upon 31 P-Co(II) distances. These distances were calculated to be in the range 3.2-4.5 angstrom, appropriate for direct coordination between Co(II) and the phosphoryl groups. The paramagnetic effect of Mn(II) on the 1 H spin-lattice relaxation rate of the δ protons of arginine in the E-MnADP-Arg complex was also measured at three frequencies. From the frequency dependence of the relaxation rate an effective τ C of 0.6 ns has also been calculated, which is most likely to be the electron spin relaxation rate (τ S1 ) for Mn(II) in this complex. The distance estimated on the basis of the reciprocal sixth root of the average relaxation rate of the δ protons was 10.9 ± 0.3 angstrom

Visualization of neutron flux and power distributions in TRIGA Mark II reactor as an educational tool

International Nuclear Information System (INIS)

Snoj, Luka; Ravnik, Matjaz; Lengar, Igor

2008-01-01

Modern Monte Carlo computer codes (e.g. MCNP) for neutron transport allow calculation of detailed neutron flux and power distribution in complex geometries with resolution of ∼1 mm. Moreover they enable the calculation of individual particle tracks, scattering and absorption events. With the use of advanced software for 3D visualization (e.g. Amira, Voxler, etc.) one can create and present neutron flux and power distribution in a 'user friendly' way convenient for educational purposes. One can view axial, radial or any other spatial distribution of the neutron flux and power distribution in a nuclear reactor from various perspectives and in various modalities of presentation. By visualizing the distribution of scattering and absorption events and individual particle tracks one can visualize neutron transport parameters (mean free path, diffusion length, macroscopic cross section, up-scattering, thermalization, etc.) from elementary point of view. Most of the people remember better, if they visualize the processes. Therefore the representation of the reactor and neutron transport parameters is a convenient modern educational tool for the (nuclear power plant) operators, nuclear engineers, students and specialists involved in reactor operation and design. The visualization of neutron flux and power distributions in Jozef Stefan Institute TRIGA Mark II research reactor is treated in the paper. The distributions are calculated with MCNP computer code and presented using Amira and Voxler software. The results in the form of figures are presented in the paper together with comments qualitatively explaining the figures. (authors)

Updated constraints on the dark matter interpretation of CDMS-II-Si data

International Nuclear Information System (INIS)

Witte, Samuel J.; Gelmini, Graciela B.

2017-01-01

We present an updated halo-dependent and halo-independent analysis of viable light WIMP dark matter candidates which could account for the excess observed in CDMS-II-Si. We include recent constraints from LUX, PandaX-II, and PICO-60, as well as projected sensitivities for XENON1T, SuperCDMS SNOLAB, LZ, DARWIN, DarkSide-20k, and PICO-250, on candidates with spin-independent isospin conserving and isospin-violating interactions, and either elastic or exothermic scattering. We show that there exist dark matter candidates which can explain the CDMS-II-Si data and remain very marginally consistent with the null results of all current experiments, however such models are highly tuned, making a dark matter interpretation of CDMS-II-Si very unlikely. We find that these models can only be ruled out in the future by an experiment comparable to LZ or PICO-250.

Computational Analysis of Nuclear Safety Parameters of 3 MW TRIGA Mark-II Research Reactor Based on Evaluated Nuclear Data Libraries JENDL-3.3 and ENDF/B-VII.0

International Nuclear Information System (INIS)

Khan, Jahirul Haque

2013-01-01

The objective of this study is to explain the main nuclear safety parameters of 3 MW TRIGA Mark-II Research Reactor at AERE, Savar, Dhaka, Bangladesh from the viewpoint of reactor safety and also reactor operator. The most important nuclear reactor physics safety parameters are power distribution, power peaking factors, shutdown margin, control rod worth, excess reactivity and fuel temperature reactivity coefficient. These parameters are calculated using the chain of the computer codes the SRAC-PIJ for cell calculation based on neutron transport theory and the SRAC-CITATION for core calculation based on neutron diffusion equation. To achieve this objective the TRIGA model is developed by the 3-D diffusion code SRAC-CITATION based on the group constants that come from the collision probability transport code SRAC-PIJ. In this study the evaluated nuclear data libraries JENDL-3.3 and ENDF/B-VII.0 are used. The calculated most important reactor physics parameters are compared to the safety analysis report (SAR) values as well as earlier published MCNP results (numerically benchmark). It was found that the calculated results show a good agreement between the said libraries. Besides, in most cases the calculated results reveal a reasonable agreement with the SAR values (by General Atomic) as well as the MCNP results. In addition, this analysis can be used as the inputs for thermal-hydraulic calculations of the TRIGA fresh core in the steady state and pulse mode operation. Because of power peaking factors, power distributions and temperature reactivity coefficients are the most important reactor safety parameters for normal operation and transient safety analysis in research as well as in power reactors. They form the basis for technical specifications and limitations for reactor operation such as loading pattern limitations for pulse operation (in TRIGA). Therefore, this analysis will be very important to develop the nuclear safety parameters data of 3 MW TRIGA Mark-II

Spectral energy distribution analysis of class I and class II FU Orionis stars

Energy Technology Data Exchange (ETDEWEB)

Gramajo, Luciana V.; Gómez, Mercedes [Observatorio Astronómico, Universidad Nacional de Córdoba, Argentina, Laprida 854, 5000 Córdoba (Argentina); Rodón, Javier A., E-mail: luciana@oac.uncor.edu, E-mail: mercedes@oac.uncor.edu, E-mail: jrodon@eso.org [European Southern Observatory, Alonso de Córdova 3107, Vitacura, Casilla 19001, Santiago 19 (Chile)

2014-06-01

FU Orionis stars (FUors) are eruptive pre-main sequence objects thought to represent quasi-periodic or recurring stages of enhanced accretion during the low-mass star-forming process. We characterize the sample of known and candidate FUors in a homogeneous and consistent way, deriving stellar and circumstellar parameters for each object. We emphasize the analysis in those parameters that are supposed to vary during the FUor stage. We modeled the spectral energy distributions of 24 of the 26 currently known FUors, using the radiative transfer code of Whitney et al. We compare our models with those obtained by Robitaille et al. for Taurus class II and I sources in quiescence periods by calculating the cumulative distribution of the different parameters. FUors have more massive disks: we find that ∼80% of the disks in FUors are more massive than any Taurus class II and I sources in the sample. Median values for the disk mass accretion rates are ∼10{sup –7} M {sub ☉} yr{sup –1} versus ∼10{sup –5} M {sub ☉} yr{sup –1} for standard young stellar objects (YSOs) and FUors, respectively. While the distributions of envelope mass accretion rates for class I FUors and standard class I objects are similar, FUors, on average, have higher envelope mass accretion rates than standard class II and class I sources. Most FUors (∼70%) have envelope mass accretion rates above 10{sup –7} M {sub ☉} yr{sup –1}. In contrast, 60% of the classical YSO sample has an accretion rate below this value. Our results support the current scenario in which changes experimented by the circumstellar disk explain the observed properties of these stars. However, the increase in the disk mass accretion rate is smaller than theoretically predicted, although in good agreement with previous determinations.

Calculation of mixed mode stress intensity factors using an alternating method

International Nuclear Information System (INIS)

Sakai, Takayuki

1999-01-01

In this study, mixed mode stress intensity factors (K I and K II ) of a square plate with a notch were calculated using a finite element alternating method. The obtained results were compared with the ones by a finite element method, and it was shown that the finite element alternating method can accurately estimate mixed mode stress intensity factors. Then, using this finite element alternating method, mixed mode stress intensity factors were calculated as changing the size and position of the notch, and its simplified equations were proposed. (author)

Predicted continuum spectra of type II supernovae - LTE results

Science.gov (United States)

Shaviv, G.; Wehrse, R.; Wagoner, R. V.

1985-01-01

The continuum spectral energy distribution of the flux emerging from type II supernovae is calculated from quasi-static radiative transfer through a power-law density gradient, assuming radiative equilibrium and LTE. It is found that the Balmer jump disappears at high effective temperatures and low densities, while the spectrum resembles that of a dilute blackbody but is flatter with a sharper cutoff at the short-wavelength end. A significant UV excess is found in all models calculated. The calculation should be considered exploratory because of significant effects which are anticipated to arise from departure from LTE.

Quantum chemical analysis explains hemagglutinin peptide-MHC Class II molecule HLA-DRβ1*0101 interactions

International Nuclear Information System (INIS)

Cardenas, Constanza; Villaveces, Jose Luis; Bohorquez, Hugo; Llanos, Eugenio; Suarez, Carlos; Obregon, Mateo; Patarroyo, Manuel Elkin

2004-01-01

We present a new method to explore interactions between peptides and major histocompatibility complex (MHC) molecules using the resultant vector of the three principal multipole terms of the electrostatic field expansion. Being that molecular interactions are driven by electrostatic interactions, we applied quantum chemistry methods to better understand variations in the electrostatic field of the MHC Class II HLA-DRβ1*0101-HA complex. Multipole terms were studied, finding strong alterations of the field in Pocket 1 of this MHC molecule, and weak variations in other pockets, with Pocket 1 >> Pocket 4 > Pocket 9 ∼ Pocket 7 > Pocket 6. Variations produced by 'ideal' amino acids and by other occupying amino acids were compared. Two types of interactions were found in all pockets: a strong unspecific one (global interaction) and a weak specific interaction (differential interaction). Interactions in Pocket 1, the dominant pocket for this allele, are driven mainly by the quadrupole term, confirming the idea that aromatic rings are important in these interactions. Multipolar analysis is in agreement with experimental results, suggesting quantum chemistry methods as an adequate methodology to understand these interactions

Ab Initio Calculations of the Electronic Structures and Biological Functions of Protein Molecules

Science.gov (United States)

Zheng, Haoping

2003-04-01

The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with unchanged calculation precision. So the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule becomes a reality, which will promote new proteomics considerably. The calculated results of two real protein molecules, the trypsin inhibitor from the seeds of squash Cucurbita maxima (CMTI-I, 436 atoms) and the Ascaris trypsin inhibitor (912 atoms, two three-dimensional structures), are presented. The reactive sites of the inhibitors are determined and explained. The precision of structure determination of inhibitors are tested theoretically.

MEASUREMENT OF QUENCHING INTENSITY, CALCULATION OF HEAT TRANSFER COEFFICIENT AND GLOBAL DATABASE OF LIQUID QUENCHANTS

Directory of Open Access Journals (Sweden)

Božidar Liščić

2012-02-01

Full Text Available This paper explains the need for a database of cooling intensities for liquid quenchants, in order to predict the quench hardness, microstructure, stresses and distortion, when real engineering components of complex geometry are quenched. The existing laboratory procedures for cooling intensity evaluation, using small test specimens, and Lumped-Heat-Capacity Method for calculation of heat transfer coefficient, are presented. Temperature Gradient Method for heat transfer calculation in workshop conditions, when using the Liscic/Petrofer probe, has been elaborated. Critical heat flux densities and their relation to the initial heat flux density, is explained. Specific facilities for testing quenching intensity in workshop conditions, are shown. The two phase project of the International Federation for Heat Treatment and Surface Engineering (IFHTSE, as recently approved, is mentioned.

BIPM comparison BIPM.RI(II)-K1.Zn-65 of activity measurements of the radionuclide 65Zn for the BARC (India) with linked results for the CCRI(II)-K2.Zn-65 comparison

International Nuclear Information System (INIS)

Michotte, C.; Ratel, G.; Courte, S.; Joseph, L.

2015-01-01

A new participation in the BIPM.RI(II)-K1.Zn-65 comparison has been added to the previous results. A link has been made to the CCRI(II)-K2.Zn-65 comparison held in 2003 through the measurement of all ampoules of the K2 comparison in the International Reference System (SIR) at the BIPM before despatch to the participants. This has produced a revised value for the key comparison reference value (KCRV), calculated using the power-moderated weighted mean. Six NMIs used the K2 comparison to update their degree of equivalence. The degrees of equivalence between each equivalent activity measured in the International Reference System (SIR) and the KCRV have been calculated and the results are given in the form of a table for the remaining two NMIs in the BIPM.RI(II)-K1.Zn-65 comparison and the 17 other participants in the CCRI(II)-K2.Zn-65 comparison. A graphical presentation is also given. (authors)

Application of WIMSD-4 for ''MARIA'' reactor lattice calculations

International Nuclear Information System (INIS)

Andrzejewski, K.; Kulikowska, T.

1993-12-01

A general description of the WIMSD-4 lattice code is given with the emphasis on available geometrical models. The difficulties encountered while modelling reactor lattices with the tubular type fuel elements are explained. Then the analysis of code options allowing to overcome these difficulties is carried out. Eventually, recommendations of options and input parameters for calculations of MARIA reactor lattice with satisfactory accuracy are given. During the work a set of modifications had to be introduced leading to a new code version called WIMS-S. Another version, under the name WIMS-T has been developed to allow for burnup calculations of the MARIA reactor lattice with improved resonance approach. (author). 14 refs, 6 figs, 10 tabs

Calculated surface-energy anomaly in the 3d metals

DEFF Research Database (Denmark)

Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.

1992-01-01

Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...... the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....

Modernization of computer of plant Vandellos-II; Modernizacion del ordenador de planta de Vandello-II

Energy Technology Data Exchange (ETDEWEB)

Fuente Arias, E. de la

2014-07-01

The Plant computer from the nuclear de Vandellos II, whose modernization process will carry out Westinghouse, is a centralized system which performs monitoring and supervision in real time of plant processes and which performs the calculations necessary for an efficient assessment of plant operation, without performing any action on it. Its main function is to provide current and historical information on the status of the plant, both in normal operation and emergency conditions. (Author)

Synthesis and spectral studies of manganese(II), cobalt(II), nickel(II), copper(II), zinc(II), cadmium(II) and mercury(II) complexes of 4-oxo-4H-1-benzopyran-3-carboxaldehyde hydrazone derivatives

International Nuclear Information System (INIS)

Nawar, N.; Khattab, M.A.; Bekheit, M.M.; El-Kaddah, A.H.

1996-01-01

A few complexes of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) with 4-oxo-4H-1-benzopyran-3-(carboxaldehyde-4-chlorobenzylhydrazone) (BCBH) and 4-oxo-4H-1-benzopyran-3-(carboxaldehyde-4-methylbenzylhydrazone) (BMBH) have been synthesised and characterized by elemental analysis, molar conductivities, magnetic measurements and infrared (IR) and visible spectral studies. The IR spectra show that BCBH and BMBH behave as bidentate ligands either in the keto or enol form. (author). 24 refs., 2 tabs

Equilibrium and kinetics studies of metal ion adsorption on dyed ...

African Journals Online (AJOL)

Batch equilibration studies were conducted to determine the nature of adsorption of Zn (II) and Cu (II) onto dyed coconut pollens. The nature of adsorption of metal ions was explained using the Langmuir equation. The calculated values of equilibrium parameter indicated favourable adsorption by the adsorbents. Also the ...

Synthesis, Characterization, and Biological Activity of Mn(II, Fe(II, Co(II, Ni(II, Cu(II, Zn(II, and Cd(II Complexes of N-Thiophenoyl-N′-Phenylthiocarbohydrazide

Directory of Open Access Journals (Sweden)

M. Yadav

2013-01-01

Full Text Available Mn(II, Fe(II, Co(II, Ni(II, Cu(II, Zn(II, and Cd(II complex of N-thiophenoyl -N′-phenylthiocarbohydrazide (H2 TPTH have been synthesized and characterized by elemental analysis, magnetic susceptibility measurements, infrared, NMR, electronic, and ESR spectral studies. The complexes were found to have compositions [Mn(H TPTH2], [Co(TPTH (H2O2], [Ni(TPTH (H2O2], [Cu(TPTH], [Zn(H TPTH], [Cd(H TPTH2], and [Fe(H TPTH2(EtOH]. The magnetic and electronic spectral studies suggest square planar geometry for [Cu(TPTH], tetrahedral geometry for [Zn(TPTH] and [Cd(H TPTH2], and octahedral geometry for rest of the complexes. The infrared spectral studies of the 1 : 1 deprotonated complexes suggest bonding through enolic oxygen, thiolato sulfur, and both the hydrazinic nitrogens. Thus, H2TPTH acts as a binegative tetradentate ligand. H2 TPTH and its metal complexes have been screened against several bacteria and fungi.

Pyrolyzed Photoresist Carbon Electrodes for Trace Electroanalysis of Nickel(II

Directory of Open Access Journals (Sweden)

Ligia Maria Moretto

2015-05-01

Full Text Available Novel pyrolyzed photoresist carbon electrodes for electroanalytical applications have been produced by photolithographic technology followed by pyrolysis of the photoresist. A study of the determination of Ni(II dimethylglyoximate (Ni-DMG through adsorptive cathodic stripping voltammetry at an in situ bismuth-modified pyrolyzed photoresist electrode (Bi-PPCE is reported. The experimental conditions for the deposition of a bismuth film on the PPCE were optimized. The Bi-PPCE allowed the analysis of trace concentrations of Ni(II, even in the presence of Co(II, which is the main interference in this analysis, with cathodic stripping square wave voltammograms characterized by well-separated stripping peaks. The calculated limits of detection (LOD were 20 ng∙L−1 for Ni(II alone and 500 ng∙L−1 in the presence of Co(II. The optimized method was finally applied to the analysis of certified spring water (NIST1640a.

Gaining from explaining: Learning improves from explaining to fictitious others on video, not from writing to them

NARCIS (Netherlands)

Hoogerheide, Vincent; Deijkers, Lian; Loyens, Sofie M M; Heijltjes, Anita; van Gog, Tamara

2016-01-01

Two experiments investigated whether studying a text with an "explanation intention" and then actually explaining it to (fictitious) other students in writing, would yield the same benefits as previously found for explaining on video. Experiment 1 had participants first studying a text either with

6 CFR 27.203 - Calculating the screening threshold quantity by security issue.

Science.gov (United States)

2010-01-01

... SECRETARY CHEMICAL FACILITY ANTI-TERRORISM STANDARDS Chemical Facility Security Program § 27.203 Calculating... possesses a chemical of interest that meets the STQ for any security issue, a facility need not include... development, involving chemicals of interest conducted outside the laboratory. (ii) [Reserved] (3) Propane. In...

Glutamate Ligation in the Ni(II)- and Co(II)-Responsive Escherichia coli Transcriptional Regulator, RcnR

Energy Technology Data Exchange (ETDEWEB)

Carr, Carolyn E. [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003, United States; Musiani, Francesco [Laboratory; Huang, Hsin-Ting [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003, United States; Chivers, Peter T. [Departments of Biosciences and Chemistry, Durham University, Durham DH1 3LE, United Kingdom; Ciurli, Stefano [Laboratory; Maroney, Michael J. [Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003, United States

2017-05-18

Escherichia coli RcnR (resistance to cobalt and nickel regulator, EcRcnR) is a metal-responsive repressor of the genes encoding the Ni(II) and Co(II) exporter proteins RcnAB by binding to PRcnAB. The DNA binding affinity is weakened when the cognate ions Ni(II) and Co(II) bind to EcRcnR in a six-coordinate site that features a (N/O)5S ligand donor-atom set in distinct sites: while both metal ions are bound by the N terminus, Cys35, and His64, Co(II) is additionally bound by His3. On the other hand, the noncognate Zn(II) and Cu(I) ions feature a lower coordination number, have a solvent-accessible binding site, and coordinate protein ligands that do not include the N-terminal amine. A molecular model of apo-EcRcnR suggested potential roles for Glu34 and Glu63 in binding Ni(II) and Co(II) to EcRcnR. The roles of Glu34 and Glu63 in metal binding, metal selectivity, and function were therefore investigated using a structure/function approach. X-ray absorption spectroscopy was used to assess the structural changes in the Ni(II), Co(II), and Zn(II) binding sites of Glu → Ala and Glu → Cys variants at both positions. The effect of these structural alterations on the regulation of PrcnA by EcRcnR in response to metal binding was explored using LacZ reporter assays. These combined studies indicate that while Glu63 is a ligand for both metal ions, Glu34 is a ligand for Co(II) but possibly not for Ni(II). The Glu34 variants affect the structure of the cognate metal sites, but they have no effect on the transcriptional response. In contrast, the Glu63 variants affect both the structure and transcriptional response, although they do not completely abolish the function of EcRcnR. The structure of the Zn(II) site is not significantly perturbed by any of the glutamic acid variations. The spectroscopic and functional data obtained on the mutants were used to calculate models of the metal-site structures of EcRcnR bound to Ni(II), Co(II), and Zn(II). The results are interpreted

Alternative basis for the theory of complex spectra II

International Nuclear Information System (INIS)

Harter, W.G.; Patterson, C.W.

1975-01-01

The atomic angular factor calculation methods are simplified and extended to include a treatment of spin-orbit operators and multiple shell configurations (II'...) sup(n). A tableau formula is given for the matrix between slater states and states of definite total spin

Background sources and masks for Mark II detector at PEP

International Nuclear Information System (INIS)

Kadyk, J.

1981-06-01

The shielding masks currently at use in several of the current experiments at PEP are the result of an early organized effort to understand the sources of particle background expected at PEP, followed by the evolution of the conceptual designs into actual hardware. The degree and kind of background particle loading which could be tolerated was expected to differ significantly among the different experiments, and several designs emerged from the common study. Qualitatively, the types of radiations studied were, Synchrotron Radiation (SR), Beam Gas Bremsstrahlung (BGB), and, to a limited extent others, e.g., Electroproduction (EP). Calculations will be given of predicted occupancies in the pipe counter and other sensitive elements at small radius, since these will be most susceptible to the SR and BGB backgrounds. The calculations presented in this note are specific to the Mark II detector. Some general statements will be made first about the character of each of the various types of backgrounds considered, then some detailed calculations made for application to the Mark II detector

A computer program for calculation of reliable pair distribution functions of non-crystalline materials from limited diffraction data. III

International Nuclear Information System (INIS)

Hansen, F.Y.

1978-01-01

This program calculates the final pair distribution functions of non-crystalline materials on the basis of the experimental structure factor as calculated in part I and the parameters of the small distance part of the pair distribution function as calculated in part II. In this way, truncation error may be eliminated from the final pair distribution function. The calculations with this program depend on the results of calculations with the programs described in parts I and II. The final pair distribution function is calculated by a Fourier transform of a combination of an experimental structure factor and a model structure factor. The storage requirement depends on the number of data points in the structure factor, the number of data points in the final pair distribution function and the number of peaks necessary to resolve the small distance part of the pair distribution function. In the present set-up a storage requirement is set to 8860 words which is estimated to be satisfactory for a large number of cases. (Auth.)

Coadsorbed species explain the mechanism of methanol temperature-desorption on CeO₂(111)

Energy Technology Data Exchange (ETDEWEB)

Sutton, Jonathan E. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Overbury, Steven H. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Beste, Ariana [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2016-03-24

Here, we have used density functional theory calculations to investigate the temperature-programmed desorption (TPD) of methanol from CeO₂(111). For the first time, low-temperature water formation and high-temperature methanol desorption are explained by our calculations. High coverages of methanol, which correspond to experimental conditions, are required to properly describe these features of the TPD spectrum. We identify a mechanism for the low-temperature formation of water involving the dissociation of two methanol molecules on the same surface O atom and filling of the resulting surface vacancy with one of the methoxy products. After water desorption, methoxy groups are stabilized on the surface and react at higher temperatures to form methanol and formaldehyde by a disproportionation mechanism. Alternatively, the stabilized methoxy groups undergo sequential C–H scission reactions to produce formaldehyde. Calculated energy requirements and methanol/formaldehyde selectivity agree with the experimental data.

Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

Science.gov (United States)

Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

2017-10-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

Some recriticality studies with SIMMER-II

International Nuclear Information System (INIS)

Bohl, W.R.

1979-01-01

The SIMMER-II code was applied to the problem of evaluating the potential for recriticality in an LMFBR HCDA. The phenomenology examined was based on the post SAS3D behavior in a CRBR LOF accident. The SIMMER-II results were found to be sensitive to the development of fuel blockages. If blockages were formed close to the core, the core-disruption phase of the behavior resulted from the significant energy required following SAS3D termination to raise the average steel temperature to saturation conditions; also material deposition near heat sinks eliminated condensation surfaces and induced core pressurization and fuel collapse. Excessive ramp rates (greater than $100/s) were judged to be unlikely, but improved knowledge and calculational treatments of the applicable phenomenology would be desirable

Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of Co(II)- picolinate complex

Energy Technology Data Exchange (ETDEWEB)

Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Avcı, Davut; Atalay, Yusuf

2015-11-15

A cobalt(II) complex of picolinate was synthesized, and its structure was fully characterized by the applying of X-ray diffraction method as well as FT-IR, FT-Raman and UV–vis spectroscopies. In order to both support the experimental results and convert study to more advanced level, density functional theory calculations were performed by using B3LYP level. Single crystal X-ray structural analysis shows that cobalt(II) ion was located to the center of distorted octahedral geometry. The C=O, C=C and C=N stretching vibrations were found as highly active and strong peaks, inducing the molecular charge transfer within Co(II) complex. The small energy gap between frontier molecular orbital energies was another indicator of molecular charge transfer interactions within Co(II) complex. The nonlinear optical properties of Co(II) complex were investigated at DFT/B3LYP level, and the hypepolarizability parameter was found to be decreased due to the presence of inversion symmetry. The natural bond orbital (NBO) analysis was performed to investigate molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength for Co(II) complex. Finally, molecular electrostatic potential (MEP) and spin density distributions for Co(II) complex were evaluated. - Highlights: • Co(II) complex of picolinate was prepared. • Its FT-IR, FT-Raman and UV–vis spectra were measured. • DFT calculations were performed to support experimental results. • Small HOMO-LUMO energy gap is an indicator of molecular charge transfer. • Spin density localized on Co(II) as well as O and N atoms.

SEISRISK II; a computer program for seismic hazard estimation

Science.gov (United States)

Bender, Bernice; Perkins, D.M.

1982-01-01

The computer program SEISRISK II calculates probabilistic ground motion values for use in seismic hazard mapping. SEISRISK II employs a model that allows earthquakes to occur as points within source zones and as finite-length ruptures along faults. It assumes that earthquake occurrences have a Poisson distribution, that occurrence rates remain constant during the time period considered, that ground motion resulting from an earthquake is a known function of magnitude and distance, that seismically homogeneous source zones are defined, that fault locations are known, that fault rupture lengths depend on magnitude, and that earthquake rates as a function of magnitude are specified for each source. SEISRISK II calculates for each site on a grid of sites the level of ground motion that has a specified probability of being exceeded during a given time period. The program was designed to process a large (essentially unlimited) number of sites and sources efficiently and has been used to produce regional and national maps of seismic hazard.}t is a substantial revision of an earlier program SEISRISK I, which has never been documented. SEISRISK II runs considerably [aster and gives more accurate results than the earlier program and in addition includes rupture length and acceleration variability which were not contained in the original version. We describe the model and how it is implemented in the computer program and provide a flowchart and listing of the code.

Calculating the C operator in PT-symmetric quantum mechanics

International Nuclear Information System (INIS)

Bender, C.M.

2004-01-01

It has recently been shown that a non-Hermitian Hamiltonian H possessing an unbroken PT-symmetry (i) has a real spectrum that is bounded below, and (ii) defines a unitary theory of quantum mechanics with positive norm. The proof of unitarity requires a linear operator C, which was originally defined as a sum over the eigenfunctions of H. However, using this definition it is cumbersome to calculate C in quantum mechanics and impossible in quantum field theory. An alternative method is devised here for calculating C directly in terms of the operator dynamical variables of the quantum theory. This new method is general and applies to a variety of quantum mechanical systems having several degrees of freedom. More importantly, this method can be used to calculate the C operator in quantum field theory. The C operator is a new time-independent observable in PT-symmetric quantum field theory. (author)

Explaining the Gender Wealth Gap

Science.gov (United States)

Ruel, Erin; Hauser, Robert M.

2013-01-01

To assess and explain the United States’ gender wealth gap, we use the Wisconsin Longitudinal Study to examine wealth accumulated by a single cohort over 50 years by gender, by marital status, and limited to the respondents who are their family’s best financial reporters. We find large gender wealth gaps between currently married men and women, and never-married men and women. The never-married accumulate less wealth than the currently married, and there is a marital disruption cost to wealth accumulation. The status-attainment model shows the most power in explaining gender wealth gaps between these groups explaining about one-third to one-half of the gap, followed by the human-capital explanation. In other words, a lifetime of lower earnings for women translates into greatly reduced wealth accumulation. A gender wealth gap remains between married men and women after controlling for the full model that we speculate may be related to gender differences in investment strategies and selection effects. PMID:23264038

Magnesium ionophore II as an extraction agent for trivalent europium and americium

Energy Technology Data Exchange (ETDEWEB)

Makrlik, Emanuel [Czech Univ. of Life Sciences, Prague (Czech Republic). Faculty of Environmental Sciences; Vanura, Petr [Univ. of Chemistry and Technology, Prague (Czech Republic). Dept. of Analytical Chemistry

2016-11-01

Solvent extraction of microamounts of trivalent europium and americium into nitrobenzene by using a mixture of hydrogen dicarbollylcobaltate (H{sup +}B{sup -}) and magnesium ionophore II (L) was studied. The equilibrium data were explained assuming that the species HL{sup +}, HL{sup +}{sub 2}, ML{sup 3+}{sub 2}, and ML{sup 3+}{sub 3} (M{sup 3+} = Eu{sup 3+}, Am{sup 3+}; L=magnesium, ionophore II) are extracted into the nitrobenzene phase. Extraction and stability constants of the cationic complex species in nitrobenzene saturated with water were determined and discussed. From the experimental results it is evident that this effective magnesium ionophore II receptor for the Eu{sup 3+} and Am{sup 3+} cations could be considered as a potential extraction agent for nuclear waste treatment.

Density functional theory and pseudopotentials: A panacea for calculating properties of materials

International Nuclear Information System (INIS)

Cohen, M.L.; Lawrence Berkeley Lab., CA

1995-09-01

Although the microscopic view of solids is still evolving, for a large class of materials one can construct a useful first-principles or ''Standard Model'' of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied and the results of the first-principles calculations can be used to predict new materials, formulate empirical theories and simple formulae to compute material parameters, and explain trends. A discussion of the microscopic approach, applications, and empirical theories is given here, and some recent results on nanotubes, hard materials, and fullerenes are presented

Contributions of type II and Ib/c supernovae to Galactic chemical evolution

International Nuclear Information System (INIS)

Sahijpal Sandeep

2014-01-01

Type II and Ib/c supernovae (SNe II and Ib/c) have made major stellar nucleosynthetic contributions to the inventories of stable nuclides during chemical evolution of the Galaxy. A case study is performed here with the help of recently developed numerical simulations of Galactic chemical evolution in the solar neighborhood to understand the contributions of SNe II and Ib/c by comparing the stellar nucleosynthetic yields obtained by two leading groups in this field. These stellar nucleosynthetic yields differ in terms of their treatment of stellar evolution and nucleosynthesis. The formulation describing Galactic chemical evolution is developed with the recently revised solar metallicity of ∼0.014. Furthermore, the recent nucleosynthetic yields of stellar models based on the revised solar metallicity are also used. The analysis suggests that it could be difficult to explain, in a self-consistent manner, the various features associated with the elemental evolutionary trends over Galactic timescales by any single adopted stellar nucleosynthetic model that incorporates SNe II and Ib/c

SPE coupled to AAS trace determination of Cd(II) and Zn(II) in food samples using amine functionalized GMA-MMA-EGDMA terpolymer: Isotherm and kinetic studies.

Science.gov (United States)

Islam, Aminul; Kumar, Suneel; Zaidi, Noushi; Ahmad, Hilal

2016-12-15

An ethylenediamine functionalized glycidyl methacrylate (GMA) based terpolymeric chelating resin was synthesized for the separation and preconcentration of Cd(II) and Zn(II) by SPE from bread, rice and fruit juice prior to FAAS determination. The resin was characterized by FT-IR, TGA/DTA, SEM, BET analysis and EDS. Synthesized resin shows a good capacity of 53.96mgg(-1) for Cd(II) and 24.19mgg(-1) for Zn(II) at pH 8.0. Five isotherm equilibrium models were studied to explain the sorption phenomenon out of which Langmuir, Dubinin-Radushkevich, Scatchard and Temkin models were found to be the best fitted. The limit of detection (LOD) and limit of quantification (LOQ) were observed to be 1.5 and 5.1μgL(-1) for Cd and 1.2 and 4.1μgL(-1) for Zn. The reliability of the method was investigated by the analysis of SRM and the recovery of analytes from various spiked food samples. Copyright © 2016 Elsevier Ltd. All rights reserved.

Analysis of JSI TRIGA MARK II reactor physical parameters calculated with TRIPOLI and MCNP.

Science.gov (United States)

Henry, R; Tiselj, I; Snoj, L

2015-03-01

New computational model of the JSI TRIGA Mark II research reactor was built for TRIPOLI computer code and compared with existing MCNP code model. The same modelling assumptions were used in order to check the differences of the mathematical models of both Monte Carlo codes. Differences between the TRIPOLI and MCNP predictions of keff were up to 100pcm. Further validation was performed with analyses of the normalized reaction rates and computations of kinetic parameters for various core configurations. Copyright © 2014 Elsevier Ltd. All rights reserved.

Psycho-neuro-endocrine-immune mechanisms of action of yoga in type II diabetes.

Science.gov (United States)

Singh, Vijay Pratap; Khandelwal, Bidita; Sherpa, Namgyal T

2015-01-01

Yoga has been found to benefit all the components of health viz. physical, mental, social and spiritual well being by incorporating a wide variety of practices. Pathophysiology of Type II DM and co-morbidities in Type II DM has been correlated with stress mechanisms. Stress suppresses body's immune system and neuro-humoral actions thereby aff ecting normal psychological state. It would not be wrong to state that correlation of diabetes with stress, anxiety and other psychological factors are bidirectional and lead to difficulty in understanding the interrelated mechanisms. Type II DM cannot be understood in isolation with psychological factors such as stress, anxiety and depression, neuro-endocrine and immunological factors. There is no review which tries to understand these mechanisms exclusively. The present literature review aims to understand interrelated Psycho-Neuro-Endocrine and Immunological mechanisms of action of Yoga in Type II Diabetes Mellitus. Published literature concerning mechanisms of action of Yoga in Type II DM emphasizing psycho-neuro-endocrine or immunological relations was retrieved from Pubmed using key words yoga, Type II diabetes mellitus, psychological, neural, endocrine, immune and mechanism of action. Those studies which explained the psycho-neuroendocrine and immune mechanisms of action of yoga were included and rest were excluded. Although primary aim of this study is to explain these mechanisms in Type II DM, some studies in non-diabetic population which had a similar pathway of stress mechanism was included because many insightful studies were available in that area. Search was conducted using terms yoga OR yogic AND diabetes OR diabetic IN title OR abstract for English articles. Of the 89 articles, we excluded non-English articles (22), editorials (20) and letters to editor (10). 37 studies were considered for this review. The postulated mechanism of action of yoga is through parasympathetic activation and the associated anti

Efficacy of the semiempirical sparkle model as compared to ECP ab-initio calculations for the prediction of ligand field parameters of europium (III) complexes

International Nuclear Information System (INIS)

Freire, Ricardo O.; Rocha, Gerd B.; Albuquerque, Rodrigo Q.; Simas, Alfredo M.

2005-01-01

The second version of the sparkle model for the calculation of lanthanide complexes (SMLC II) as well as ab-initio calculations (HF/STO-3G and HF/3-21G) have been used to calculate the geometries of a series of europium (III) complexes with different coordination numbers (CN=7, 8 and 9), ligating atoms (O and N) and ligands (mono, bi and polydentate). The so-called ligand field parameters, Bqk's, have been calculated from both SMLC II and ab-initio optimized structures and compared to the ones calculated from crystallographic data. The results show that the SMLC II model represents a significant improvement over the previous version (SMLC) and has given good results when compared to ab-initio methods, which demand a much higher computational effort. Indeed, ab-initio methods take around a hundred times more computing time than SMLC. As such, our results indicate that our sparkle model can be a very useful and a fast tool when applied to the prediction of both ground state geometries and ligand field parameters of europium (III) complexes

DO GIANT PLANETS SURVIVE TYPE II MIGRATION?

International Nuclear Information System (INIS)

Hasegawa, Yasuhiro; Ida, Shigeru

2013-01-01

Planetary migration is one of the most serious problems to systematically understand the observations of exoplanets. We clarify that the theoretically predicted type II, migration (like type I migration) is too fast, by developing detailed analytical arguments in which the timescale of type II migration is compared with the disk lifetime. In the disk-dominated regime, the type II migration timescale is characterized by a local viscous diffusion timescale, while the disk lifetime is characterized by a global diffusion timescale that is much longer than the local one. Even in the planet-dominated regime where the inertia of the planet mass reduces the migration speed, the timescale is still shorter than the disk lifetime except in the final disk evolution stage where the total disk mass decays below the planet mass. This suggests that most giant planets plunge into the central stars within the disk lifetime, and it contradicts the exoplanet observations that gas giants are piled up at r ∼> 1 AU. We examine additional processes that may arise in protoplanetary disks: dead zones, photoevaporation of gas, and gas flow across a gap formed by a type II migrator. Although they make the type II migration timescale closer to the disk lifetime, we show that none of them can act as an effective barrier for rapid type II migration with the current knowledge of these processes. We point out that gas flow across a gap and the fraction of the flow accreted onto the planets are uncertain and they may have the potential to solve the problem. Much more detailed investigation for each process may be needed to explain the observed distribution of gas giants in extrasolar planetary systems

Distribution and Parameter's Calculations of Television Cameras Inside a Nuclear Facility

International Nuclear Information System (INIS)

El-kafas, A.A.

2009-01-01

In this work, a distribution of television cameras and parameter's calculation inside and outside a nuclear facility is presented. Each of exterior and interior camera systems will be described and explained. The work shows the overall closed circuit television system. Fixed and moving cameras with various lens format and different angles of view are used. The calculations of width of images sensitive area and Lens focal length for the cameras will be introduced. The work shows the camera locations and distributions inside and outside the nuclear facility. The technical specifications and parameters for cameras selection are tabulated

One-loop calculation in time-dependent non-equilibrium thermo field dynamics

International Nuclear Information System (INIS)

Umezawa, H.; Yamanaka, Y.

1989-01-01

This paper is a review on the structure of thermo field dynamics (TFD) in which the basic concepts such as the thermal doublets, the quasi-particles and the self-consistent renormalization are presented in detail. A strong emphasis is put on the computational scheme. A detailed structure of this scheme is illustrated by the one-loop calculation in a non-equilibrium time-dependent process. A detailed account of the one-loop calculation has never been reported anywhere. The role of the self-consistent renormalization is explained. The equilibrium TFD is obtained as the long-time limit of non-equilibrium TFD. (author)

Removal of Fe(II) from tap water by electrocoagulation technique

International Nuclear Information System (INIS)

Ghosh, D.; Solanki, H.; Purkait, M.K.

2008-01-01

Electrocoagulation (EC) is a promising electrochemical technique for water treatment. In this work electrocoagulation (with aluminum as electrodes) was studied for iron Fe(II) removal from aqueous medium. Different concentration of Fe(II) solution in tap water was considered for the experiment. During EC process, various amorphous aluminum hydroxides complexes with high sorption capacity were formed. The removal of Fe(II) was consisted of two principal steps; (a) oxidation of Fe(II) to Fe(III) and (b) subsequent removal of Fe(III) by the freshly formed aluminum hydroxides complexes by adsorption/surface complexation followed by precipitation. Experiments were carried out with different current densities ranging from 0.01 to 0.04 A/m 2 . It was observed that the removal of Fe(II) increases with current densities. Inter electrode distance was varied from 0.005 to 0.02 m and was found that least inter electrode distance is suitable in order to achieve higher Fe(II) removal. Other parameters such as conductivity, pH and salt concentration were kept constant as per tap water quality. Satisfactory iron removal of around 99.2% was obtained at the end of 35 min of operation from the initial concentration of 25 mg/L Fe(II). Iron concentration in the solution was determined using Atomic absorption spectrophotometer. By products obtained from the electrocoagulation bath were analyzed by SEM image and corresponding elemental analysis (EDAX). Cost estimation for the electrocoagulation was adopted and explained well. Up to 15 mg/L of initial Fe(II) concentration, the optimum total cost was 6.05 US$/m 3 . The EC process for removing Fe(II) from tap water is expected to be adaptable for household use

Mechanisms of Hg(II) uptake and methylation in methylating bacteria

Energy Technology Data Exchange (ETDEWEB)

Morel, Francois M. M. [Princeton Univ., NJ (United States). Geosciences

2016-10-14

The goal of this project was to understand the critical factors which control the availability and transport of Hg(II) into cells, a first step in the production of the neurotoxin, methylmercury. Specifically, this research focused on understanding the mechanism of bacterial mercury uptake and how mercury speciation affects the specificity and kinetics of mercury transport. Our research has shown that Hg(II) uptake in three different iron and sulfate-reducing proteobacteria occurs by the following mechanism (1) : Hg(II) uptake is an active transport process requiring energy, (2) it is dependent upon the structure of the Hg binding ligand, and (3) it is mediated by a heavy metal transporter such as one which transports the essential metal, Zn(II). In order to determine whether this mechanism extends to more diverse phylogenetic groups, we have begun examining Hg(II) uptake and bioavailability in two representative Hg methylating strains within the Firmicutes. These organisms have remarkably different membrane structures distinct from the Proteobacteria. Our results show low uptake rates in these two species of Firmicutes relative to the previously characterized Proteobacteria. This may explain the low methylation rates and yields observed in these organisms. Most surprisingly, however, these organisms appear to take up Hg(II) passively, as the addition of a protonophore failed to reduce Hg(II) uptake in these organisms. This is quite different to what has been observed previously for the Proteobacteria and suggests a different mechanism for Hg(II) uptake in the Firmicutes. We are continuing to understand and describe Hg(II) uptake in these organisms. A manuscript is expected to be submitted on this research in June 2016.

Microbial Communities Model Parameter Calculation for TSPA/SR

International Nuclear Information System (INIS)

D. Jolley

2001-01-01

This calculation has several purposes. First the calculation reduces the information contained in ''Committed Materials in Repository Drifts'' (BSC 2001a) to useable parameters required as input to MING V1.O (CRWMS M and O 1998, CSCI 30018 V1.O) for calculation of the effects of potential in-drift microbial communities as part of the microbial communities model. The calculation is intended to replace the parameters found in Attachment II of the current In-Drift Microbial Communities Model revision (CRWMS M and O 2000c) with the exception of Section 11-5.3. Second, this calculation provides the information necessary to supercede the following DTN: M09909SPAMING1.003 and replace it with a new qualified dataset (see Table 6.2-1). The purpose of this calculation is to create the revised qualified parameter input for MING that will allow ΔG (Gibbs Free Energy) to be corrected for long-term changes to the temperature of the near-field environment. Calculated herein are the quadratic or second order regression relationships that are used in the energy limiting calculations to potential growth of microbial communities in the in-drift geochemical environment. Third, the calculation performs an impact review of a new DTN: M00012MAJIONIS.000 that is intended to replace the currently cited DTN: GS9809083 12322.008 for water chemistry data used in the current ''In-Drift Microbial Communities Model'' revision (CRWMS M and O 2000c). Finally, the calculation updates the material lifetimes reported on Table 32 in section 6.5.2.3 of the ''In-Drift Microbial Communities'' AMR (CRWMS M and O 2000c) based on the inputs reported in BSC (2001a). Changes include adding new specified materials and updating old materials information that has changed

Intraocular lens calculation adjustment after laser refractive surgery using Scheimpflug imaging.

Science.gov (United States)

Schuster, Alexander K; Schanzlin, David J; Thomas, Karin E; Heichel, Christopher W; Purcell, Tracy L; Barker, Patrick D

2016-02-01

To test a new method of intraocular lens (IOL) calculation after corneal refractive surgery using Scheimpflug imaging (Pentacam HR) and partial coherence interferometry (PCI) (IOLMaster) that does not require historical data; that is, the Schuster/Schanzlin-Thomas-Purcell (SToP) IOL calculator. Shiley Eye Center, San Diego, California, and Walter Reed National Military Medical Center, Bethesda, Maryland, USA. Retrospective data analysis and validation study. Data were retrospectively collected from patient charts including data from Scheimpflug imaging and refractive history. Target refraction was calculated using PCI and the Holladay 1 and SRK/T formulas. Regression analysis was performed to explain the deviation of the target refraction, taking into account the following influencing factors: ratio of posterior-to-anterior corneal radius, axial length (AL), and anterior corneal radius. The regression analysis study included 61 eyes (39 patients) that had laser in situ keratomileusis (57 eyes) or photorefractive keratectomy (4 eyes) and subsequent cataract. Two factors were found that explained the deviation of the target refraction using the Holladay 1 formula; that is, the ratio of the corneal radii and the AL and the ratio of corneal radii for the SRK/T formula. A new IOL adjustment calculator was derived and validated at a second center using 14 eyes (10 patients). The error in IOL calculation for normal eyes after laser refractive treatment was related to the ratio of posterior-to-anterior corneal radius. A formula requiring Scheimpflug data and suggested IOL power only yielded an improved postoperative result for patients with previous corneal laser refractive surgery having cataract surgery. No author has a financial or proprietary interest in any material or method mentioned. Copyright © 2016 ASCRS and ESCRS. All rights reserved.

Preliminary topical report on comparison reactor disassembly calculations

International Nuclear Information System (INIS)

McLaughlin, T.P.

1975-11-01

Preliminary results of comparison disassembly calculations for a representative LMFBR model (2100-l voided core) and arbitrary accident conditions are described. The analytical methods employed were the computer programs: FX2-POOL, PAD, and VENUS-II. The calculated fission energy depositions are in good agreement, as are measures of the destructive potential of the excursions, kinetic energy, and work. However, in some cases the resulting fuel temperatures are substantially divergent. Differences in the fission energy deposition appear to be attributable to residual inconsistencies in specifying the comparison cases. In contrast, temperature discrepancies probably stem from basic differences in the energy partition models inherent in the codes. Although explanations of the discrepancies are being pursued, the preliminary results indicate that all three computational methods provide a consistent, global characterization of the contrived disassembly accident

Decomposing the Bragg glass and the peak effect in a Type-II superconductor

DEFF Research Database (Denmark)

Toft-Petersen, Rasmus; Abrahamsen, Asger Bech; Balog, Sandor

2018-01-01

. In Type-II superconductors, disorder generally works to pin vortices, giving zero resistivity below a critical current j(c). However, peaks have been observed in the temperature and field dependences of j(c). This peak effect is difficult to explain in terms of an ordered Abrikosov vortex lattice. Here we...

A Comparative Study on SN II Progenitors for the Synthesis of Li and ...

Indian Academy of Sciences (India)

these two elements for SN II progenitors with 8, 10 and 20 solar masses. The process considered ... explain their origin. Interaction of ... universe expansion rate either due to cosmological term or due to increased 'grav- itational constant' ..... elevate Li production or to suppress B production in early solar system events. The.

Against the electric heating. Little calculations and big manipulations; L'offensive contre le chauffage electrique. Petits calculs et grandes magouilles

Energy Technology Data Exchange (ETDEWEB)

Nifenecker, H

2008-02-15

The author aims to denounce a report presented by the ADEME and the RTE, concerning the electric heating which could lead to the implementing of an electric production by coal and gas power plants. The authors aims to show why this affirmation is wrong. He explains also that this calculation has no sense in the context of the CO{sub 2} emissions, in the framework of the methods used by the European Union to evaluate these emissions. (A.L.B.)

UWMAK-II: a conceptual tokamak reactor design

International Nuclear Information System (INIS)

1975-10-01

This report describes the conceptual design of a Tokamak fusion power reactor, UWMAK-II. The aim of this study is to perform a self consistent and thorough analysis of a probable future fusion power reactor in order to assess the technological problems posed by such a system and to examine feasible solutions. UWMAK-II is a conceptual Tokamak fusion reactor designed to deliver 1716 MWe continuously and to generate 5000 MW(th) during the plasma burn. The structural material is 316 stainless steel and the primary coolant is helium. UWMAK-II is a low aspect ratio, low field design and includes a double null, axisymmetric poloidal field divertor for impurity control. In addition, a carbon curtain, made of two dimensional woven carbon fiber, is mounted on the first vacuum chamber wall to protect the plasma from high Z impurities and to protect the first wall from erosion by charged particle bombardment. The blanket is designed to minimize the inventory of both tritium and lithium while achieving a breeding ratio greater than one. This has led to a blanket design based on the use of a solid breeding material (LiAlO 2 ) with beryllium as a neutron multiplier. The lithium is enriched to 90 percent 6 Li and the blanket coolant is helium at a maximum pressure of 750 psia (5.2 x 10 6 N/m 2 ). A cell of the UWMAK-II blanket design is shown. The breeding ratio is between 1.11 and 1.19 based on one-dimensional discrete ordinates transport calculations, depending on the method of homogenization. Detailed Monte Carlo calculations, which take into account the more complicated geometry, give a breeding ratio of 1.06. The total energy per fusion is 21.56 MeV, which is fairly high

cobalt (ii), nickel (ii)

African Journals Online (AJOL)

DR. AMINU

Department of Chemistry Bayero University, P. M. B. 3011, Kano, Nigeria. E-mail: hnuhu2000@yahoo.com. ABSTRACT. The manganese (II), cobalt (II), nickel (II) and .... water and common organic solvents, but are readily soluble in acetone. The molar conductance measurement [Table 3] of the complex compounds in.

COXPRO-II: a computer program for calculating radiation and conduction heat transfer in irradiated fuel assemblies

International Nuclear Information System (INIS)

Rhodes, C.A.

1984-12-01

This report describes the computer program COXPRO-II, which was written for performing thermal analyses of irradiated fuel assemblies in a gaseous environment with no forced cooling. The heat transfer modes within the fuel pin bundle are radiation exchange among fuel pin surfaces and conduction by the stagnant gas. The array of parallel cylindrical fuel pins may be enclosed by a metal wrapper or shroud. Heat is dissipated from the outer surface of the fuel pin assembly by radiation and convection. Both equilateral triangle and square fuel pin arrays can be analyzed. Steady-state and unsteady-state conditions are included. Temperatures predicted by the COXPRO-II code have been validated by comparing them with experimental measurements. Temperature predictions compare favorably to temperature measurements in pressurized water reactor (PWR) and liquid-metal fast breeder reactor (LMFBR) simulated, electrically heated fuel assemblies. Also, temperature comparisons are made on an actual irradiated Fast-Flux Test Facility (FFTF) LMFBR fuel assembly

Simple method for calculation of heat loss through floor/beam-wall intersections according to ISO 9164

International Nuclear Information System (INIS)

Dilmac, Sukran; Guner, Abdurrahman; Senkal, Filiz; Kartal, Semiha

2007-01-01

The international standards for calculation of energy consumption for heating are ISO 9164 and EN 832. Although they are based on similar principles, there are significant differences in the calculation procedure of transmission heat loss coefficient, H T , especially in the evaluation of thermal bridges. The calculation of H T and the way thermal bridges are to be taken into consideration are explained in detail in EN 832 and in a series of other linked standards. In ISO 9164, the parameters used in the relevant equations are cited, but there is a lack of explanation about how they will be determined or calculated. Although in ISO 6946-2, the earlier version of the same standard, the calculation methods of these quantities were explained for column-wall intersections; in the revised ISO 6946, these explanations have been removed. On the other hand, these parameters had never been defined for floor/beam-wall intersections. In this paper, a new method is proposed for calculation of the parameters cited in ISO 9164 for floor/beam-wall intersections. The results obtained by the proposed method for typical floor with beam sections are compared with the results obtained by the methods stated in EN 832/EN 13789/EN ISO 14683 and the results obtained from 2D analysis. Different methods are evaluated as to their simplicity and agreement

Numerical Calculation of the Swirling Flow in a Centrifugal Compressor Volute

International Nuclear Information System (INIS)

Seong, Seon Mo; Kang, Shin Hyoung; Cho, Kyung Seok; Kim, Woo June

2007-01-01

Flows in the centrifugal compressor volute with circular cross section are numerically investigated. The computational grid for the calculation utilized a multi-block arrangement to form a butterfly grid and flow calculations are performed using commercial CFD software, CFX-TASCflow. The centrifugal compressor of this study has axial diffuser after radial diffuser because of the shape of inlet duct and installation constraints. Due to this feature the swirling flow pattern is different from the other investigations. The flow inside volute is very complex and three dimensional with strong vortex and recirculation through volute tongue. The calculation results show circumferential variations of the swirl and through flow velocity and pressure distribution. The mechanism deciding flow structure is explained by considering the force balance in volute cross section. And static pressure recovery and total pressure loss are estimated from the calculated results and compared with Japikse model

Effective source approach to self-force calculations

International Nuclear Information System (INIS)

Vega, Ian; Wardell, Barry; Diener, Peter

2011-01-01

Numerical evaluation of the self-force on a point particle is made difficult by the use of delta functions as sources. Recent methods for self-force calculations avoid delta functions altogether, using instead a finite and extended 'effective source' for a point particle. We provide a review of the general principles underlying this strategy, using the specific example of a scalar point charge moving in a black hole spacetime. We also report on two new developments: (i) the construction and evaluation of an effective source for a scalar charge moving along a generic orbit of an arbitrary spacetime, and (ii) the successful implementation of hyperboloidal slicing that significantly improves on previous treatments of boundary conditions used for effective-source-based self-force calculations. Finally, we identify some of the key issues related to the effective source approach that will need to be addressed by future work.

Characterization of hydroxybenzoic acid chelating resins: equilibrium, kinetics, and isotherm profiles for Cd(II and Pb(II uptake

Directory of Open Access Journals (Sweden)

BHAVNA A. SHAH

2011-06-01

Full Text Available Chelating ion-exchange resins were synthesized by polycondensation of ortho/para hydroxybenzoic acid with resorcinol/catechol employing formaldehyde as cross-linking agent at 80±5 °C in DMF. The resins were characterized by FTIR and XRD. The uptake behaviour of synthesized resins for Cd(II and Pb(II ions have been studied depending on contact time, pH, metal ion concentration and temperature. The sorption data obtained at optimized conditions were analyzed by the Langmuir and Freundlich isotherms. Experimental data of all metal–resin system were best represented by the Freundlich isotherm. The maximum obtained sorption capacity for cadmium was 69.53 mg g-1 and 169.32 mg g-1 for Lead. The adsorption process follows first order kinetics and the specific rate constant Kr was obtained by the application of the Lagergan equation. Thermodynamic parameters ∆Gads, ∆Sads and ∆Hads were calculated for the metal–resin systems. The external diffusion rate constant (KS and the intra-particle diffusion rate constant (Kid were calculated by the Spahn–Schlunder and Weber–Morris models, respectively. The sorption process was found to follow an intra-particle diffusion phenomenon.

Search for Quasi-isodynamic Effects in TJ-II

International Nuclear Information System (INIS)

Guasp, J.; Liniers, M.

2000-01-01

The possibility of quasi-isodynamics effects (QID) in the TJ-II helical axis Stellarator has been explored maintaining the present setting for the toroidal field coils (TFC). In order to do this it has been necessary to implement a new method of calculation, using real space coordinates to follow the particle trajectories, instated the Boozer coordinates as was usual formerly. The result for the exploration of the flexibility diagram of TJ-II, including magnetic axis a shift effects, has been negative. It seems that there are not useful QID regions in TJ-II with the present setting of TFC carrying equal currents in all coils. Nevertheless, in spite of this negative result, the calculation in real space and, mainly, the grater number of configurations analysed, have produced a series of new important results, some of them unexpected. The influence of rational surfaces is very important. Optima and minima of confinement alternate at both sides of the rational values (mainly for the 1/2 by period) in a way very similar to the radial electric field resonance cases. This effect originates in the peculiar orbit topology in the presence of diffusion. Some lines of study are proposed to deal with this problem. Finally, the negative result of the QID search suggests the convenience to start a similar search without the restriction of equal currents on all the TEC. (Author) 18 refs

Analysis of Radiation Treatment Planning by Dose Calculation and Optimization Algorithm

Energy Technology Data Exchange (ETDEWEB)

Kim, Dae Sup; Yoon, In Ha; Lee, Woo Seok; Baek, Geum Mun [Dept. of Radiation Oncology, Asan Medical Center, Seoul (Korea, Republic of)

2012-09-15

Analyze the Effectiveness of Radiation Treatment Planning by dose calculation and optimization algorithm, apply consideration of actual treatment planning, and then suggest the best way to treatment planning protocol. The treatment planning system use Eclipse 10.0. (Varian, USA). PBC (Pencil Beam Convolution) and AAA (Anisotropic Analytical Algorithm) Apply to Dose calculation, DVO (Dose Volume Optimizer 10.0.28) used for optimized algorithm of Intensity Modulated Radiation Therapy (IMRT), PRO II (Progressive Resolution Optimizer V 8.9.17) and PRO III (Progressive Resolution Optimizer V 10.0.28) used for optimized algorithm of VAMT. A phantom for experiment virtually created at treatment planning system, 30x30x30 cm sized, homogeneous density (HU: 0) and heterogeneous density that inserted air assumed material (HU: -1,000). Apply to clinical treatment planning on the basis of general treatment planning feature analyzed with Phantom planning. In homogeneous density phantom, PBC and AAA show 65.2% PDD (6 MV, 10 cm) both, In heterogeneous density phantom, also show similar PDD value before meet with low density material, but they show different dose curve in air territory, PDD 10 cm showed 75%, 73% each after penetrate phantom. 3D treatment plan in same MU, AAA treatment planning shows low dose at Lung included area. 2D POP treatment plan with 15 MV of cervical vertebral region include trachea and lung area, Conformity Index (ICRU 62) is 0.95 in PBC calculation and 0.93 in AAA. DVO DVH and Dose calculation DVH are showed equal value in IMRT treatment plan. But AAA calculation shows lack of dose compared with DVO result which is satisfactory condition. Optimizing VMAT treatment plans using PRO II obtained results were satisfactory, but lower density area showed lack of dose in dose calculations. PRO III, but optimizing the dose calculation results were similar with optimized the same conditions once more. In this study, do not judge the rightness of the dose

Analysis of Radiation Treatment Planning by Dose Calculation and Optimization Algorithm

International Nuclear Information System (INIS)

Kim, Dae Sup; Yoon, In Ha; Lee, Woo Seok; Baek, Geum Mun

2012-01-01

Analyze the Effectiveness of Radiation Treatment Planning by dose calculation and optimization algorithm, apply consideration of actual treatment planning, and then suggest the best way to treatment planning protocol. The treatment planning system use Eclipse 10.0. (Varian, USA). PBC (Pencil Beam Convolution) and AAA (Anisotropic Analytical Algorithm) Apply to Dose calculation, DVO (Dose Volume Optimizer 10.0.28) used for optimized algorithm of Intensity Modulated Radiation Therapy (IMRT), PRO II (Progressive Resolution Optimizer V 8.9.17) and PRO III (Progressive Resolution Optimizer V 10.0.28) used for optimized algorithm of VAMT. A phantom for experiment virtually created at treatment planning system, 30x30x30 cm sized, homogeneous density (HU: 0) and heterogeneous density that inserted air assumed material (HU: -1,000). Apply to clinical treatment planning on the basis of general treatment planning feature analyzed with Phantom planning. In homogeneous density phantom, PBC and AAA show 65.2% PDD (6 MV, 10 cm) both, In heterogeneous density phantom, also show similar PDD value before meet with low density material, but they show different dose curve in air territory, PDD 10 cm showed 75%, 73% each after penetrate phantom. 3D treatment plan in same MU, AAA treatment planning shows low dose at Lung included area. 2D POP treatment plan with 15 MV of cervical vertebral region include trachea and lung area, Conformity Index (ICRU 62) is 0.95 in PBC calculation and 0.93 in AAA. DVO DVH and Dose calculation DVH are showed equal value in IMRT treatment plan. But AAA calculation shows lack of dose compared with DVO result which is satisfactory condition. Optimizing VMAT treatment plans using PRO II obtained results were satisfactory, but lower density area showed lack of dose in dose calculations. PRO III, but optimizing the dose calculation results were similar with optimized the same conditions once more. In this study, do not judge the rightness of the dose

Hall-effect electric fields in semiconducting rings. II

International Nuclear Information System (INIS)

Gorodzha, L.V.; Emets, Yu.P.; Stril'ko, S.I.

1987-01-01

A calculation is presented for the current density distribution in a semiconducting ring with two electrodes symmetrically located on the outer boundary (system II, Fig. 1). The difference between this electrode position and that on the ring considered previously (system I) leads to substantial changes in the shape of the electric field

PEP-II RF cavity revisited

International Nuclear Information System (INIS)

Rimmer, R.A.; Koehler, G.; Li, D.; Hartman, N.; Folwell, N.; Hodgson, J.; Ko, K.; McCandless, B.

1999-01-01

This report describes the results of numerical simulations of the PEP-II RF cavity performed after the completion of the construction phase of the project and comparisons are made to previous calculations and measured results. These analyses were performed to evaluate new calculation techniques for the HOM distribution and RF surface heating that were not available at the time of the original design. These include the use of a high frequency electromagnetic element in ANSYS and the new Omega 3P code to study wall losses, and the development of broadband time domain simulation methods in MAFIA for the HOM loading. The computed HOM spectrum is compared with cavity measurements and observed beam-induced signals. The cavity fabrication method is reviewed, with the benefit of hindsight, and simplifications are discussed

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.

Fundamental principles of earthquake resistance calculation to be reflected in the next generation regulations

OpenAIRE

Mkrtychev Oleg; Dzhinchvelashvili Guram

2016-01-01

The article scrutinizes the pressing issues of regulation in the domain of seismic construction. The existing code of rules SNIP II-7-81* “Construction in seismic areas” provides that earthquake resistance calculation be performed on two levels of impact: basic safety earthquake (BSE) and maximum considered earthquake (MCE). However, the very nature of such calculation cannot be deemed well-founded and contradicts the fundamental standards of foreign countries. The authors of the article have...

Extragalactic Ultra-High Energy Cosmic-Rays - Part One - Contribution from Hot Spots in Fr-II Radio Galaxies

Science.gov (United States)

Rachen, J. P.; Biermann, P. L.

1993-05-01

The hot spots of Fanaroff-Riley class II radio galaxies, considered as working surfaces of highly collimated plasma jets, are proposed to be the dominant sources of the cosmic rays at energies above 1 EeV^a^. We apply the model of first order Fermi acceleration at strong, nonrelativistic shock waves to the hot spot region. The strength of the model has been demonstrated by Biermann & Strittmatter (1987) and by Meisenheimer et al. (1989), who explain their radio-to optical spectra and infer the physical conditions of the radiating plasma. Using synchrotron radiating electrons as a trace, we can calculate the spectrum and the maximum energy of protons accelerated under the same conditions. For simplicity, we disregard heavy nuclei, but their probable role is discussed. The normalization of proton flux injected in extragalactic space is performed by using estimates from Rawlings & Saunders (1991) for the total energy stored in relativistic particles inside the jets and radio galaxy evolution models given by Peacock (1985). We calculate the spectral modifications due to interactions of the protons with the microwave background photons in an evolving universe, following Berezinsky & Grigor'eva (1988). Constraints on the extragalactic magnetic field can be imposed, since it must permit an almost homogeneous filling of the universe with energetic protons. The observed ultra-high energy cosmic ray spectrum is reproduced in slope and flux, limited at high energies by the Greisen-cutoff at about 80 EeV. The requirements on the content of relativistic protons in jets and the constraints to the extragalactic magnetic field are consistent with common estimates. The data beyond the Greisen cutoff for protons may be explained by including heavy nuclei in our model, since they can propagate over cosmological distances up to more than 100 EeV.

The physics design of EBR-II

International Nuclear Information System (INIS)

Loewenstein, W.B.

1962-01-01

The physics design oi EBR-II. Calculations of the static, dynamic and long-term reactivity behaviour of EBR-II are reported together with results and analysis of EBR-II dry critical and ZPR-III mock-up experiments. Particular emphasis is given to reactor-physics design problems which arise after the conceptual design is established and before the reactor is built or placed into operation. Reactor-safety analyses and hazards-evaluation considerations are described with their influence on the reactor design. The manner of utilizing the EBR-II mock-up on ZPR-III data and the EBR-II dry critical data is described. These experiments, their analysis and theoretical predictions are the basis for predetermining the physics behaviour of the reactor system. The limitations inherent in applying the experimental data to the performance of the power-reactor system are explored in some detail. This includes the specification of reactor core size and/or fuel-alloy enrichment, provisions for adequate operating and shut-down reactivity, determination of operative temperature and power coefficients of reactivity, and details of power- and flux-distribution as a function of position within the reactor structure. The overall problem of transferring information from simple idealized analytical or experimental geometry to actual hexagonal reactor geometry is described. Nuclear performance, including breeding, of the actual reactor system is compared with that of the idealized conceptual system. The long-term reactivity and power behaviour of the reactor blanket is described within the framework of the proposed cycling of the fuel and blanket alloy. Safety considerations, including normal and abnormal rates of reactivity-insertion, the implication of postulated reactivity effects based on the physical behaviour of the fuel alloy and reactor structure as well as extrapolation of TREAT experiments to the EBR-II system are analysed. The EBR-II core melt-down problem is reviewed. (author

Standard hydrogen electrode and potential of zero charge in density functional calculations

DEFF Research Database (Denmark)

Tripkovic, Vladimir; Björketun, Mårten; Skúlason, Egill

2011-01-01

standard hydrogen electrode potential (ASHEP) from the calculated work function. Although conceptually correct, this procedure introduces two sources of errors: (i) the experimental estimate of the ASHEP varies from 4.28 to 4.85 V and, as has been previously shown and is reconfirmed here, (ii...... possess in order for its computed ASHEP to closely match the experimental benchmark. We capture and quantify these three effects by calculating trends in the ASHEP and PZC on eight close-packed transition metals, considering the four most simple and representative water models. Finally, it is also...

U-target irradiation at FRM II aiming the production of Mo-99 - A feasibility study

International Nuclear Information System (INIS)

Gerstenberg, H.; Mueller, C.; Neuhaus, I.; Roehrmoser, A.

2010-01-01

Following the shortage in radioisotope availability the Technische Unversitaet Muenchen and the Belgian Institut National des Radioelements conducted a common study on the suitability of the FRM II reactor for the generation of Mo-99 as a fission product. A suitable irradiation channel was determined and neutronic calculations resulted in sufficiently high neutron flux densities to make FRM II a promising candidate for Mo-99 production. In addition the feasibility study provides thermohydraulic calculations as input for the design and integration of the additional cooling circuit into the existing heat removal systems of FRM II. The required in-house processes for a regular uranium target irradiation programme have been defined and necessary upgrades identified. Finally the required investment cost was estimated and a possible time schedule was given. (author)

Calculation of Kinetic Parameters of TRIGA Reactor

International Nuclear Information System (INIS)

Snoj, Luka; Kavcic, Andrej; Zerovnik, Gasper; Ravnik, Matjaz

2008-01-01

Modern Monte Carlo transport codes in combination of fast computer clusters enable very accurate calculations of the most important reactor kinetic parameters. Such are the effective delayed neutron fraction, β eff , and mean neutron generation time, Λ. We calculated the β eff and Λ for various realistic and hypothetical annular TRIGA Mark II cores with different types and amount of fuel. It can be observed that the effective delayed neutron fraction strongly depends on the number of fuel elements in the core or on the core size. E.g., for 12 wt. % uranium standard fuel with 20 % enrichment, β eff varies from 0.0080 for a small core (43 fuel rods) to 0.0075 for a full core (90 fuel rods). It is interesting to note that calculated value of β eff strongly depends also on the delayed neutron nuclear data set used in calculations. The prompt neutron life-time mainly depends on the amount (due to either content or enrichment) of 235 U in the fuel as it is approximately inversely proportional to the average absorption cross-section of the fuel. E.g., it varies from 28 μs for 30 wt. % uranium content fuelled core to 48 μs for 8.5 wt. % uranium content LEU fuelled core. The results are especially important for pulse mode operation and analysis of the pulses. (authors)

Gas dynamics in the central cavity of HYLIFE-II reactor

International Nuclear Information System (INIS)

Chen, X.M.; Schrock, V.E.; Peterson, P.F.; Colella, P.

1992-01-01

In a HYLIFE-II ICF reactor, the microfusion of the D-T capsule in the center of the chamber produces X-rays that can ablate a thin layer off the liquid blanket which protects the first structural wall Thisablated material will implode toward the center line of the central cavity due to the initial vacuum and cylindrical geometry, and then rebound back to the liquid blanket vent through it and exert a pressure ''impulse'' onto the structural wall. The initial ablation occurs in a very short period with very small characteristic length and the implosion and rebounding processes feature very high pressures and temperatures. The proper design of the chamber relies on the reasonably accurate analysis of the gas dynamics in the central cavity and the gas-liquid interaction. In this paper, a second order Godunov numerical method is used to solve the compressible flow equations in the central cavity. The rarefaction and shock phenomena are very well captured by the numerical calculation. The equation of state for Flibe vapor is used in the calculation along with the parameters for the HYLIFE-II design. Since the radiation transport has not yet been included in the current calculations, the vapor possesses higher energy and therefore temperature. The total mass vaporized will also be underestimated in the later time of the calculation. The incorporation of a radiation calculation into this code is our next goal

SPSS explained

CERN Document Server

Hinton, Perry R; Brownlow, Charlotte

2014-01-01

SPSS Explained provides the student with all that they need to undertake statistical analysis using SPSS. It combines a step-by-step approach to each procedure with easy to follow screenshots at each stage of the process. A number of other helpful features are provided: regular advice boxes with tips specific to each test explanations divided into 'essential' and 'advanced' sections to suit readers at different levels frequently asked questions at the end of each chapter. The first edition of this popular book has been fully updated for IBM SPSS version 21 and also includes: chapters that expl

Thermal stability analysis and auxiliary power feedback control for the tokamak engineering test breeder (TETB-II)

International Nuclear Information System (INIS)

Sheng Guangzhao

1993-01-01

The thermal stability of TETB-II is analyzed using different methods, viz., POPCON, linear stability analysis and the time evolution calculation of plasma parameters. A thermal instability of the TETB-II is predicted. Auxiliary power feedback control for thermal stability appears feasible and efficient

Complete Element Abundances of Nine Stars in the r-process Galaxy Reticulum II

Science.gov (United States)

Ji, Alexander P.; Frebel, Anna; Simon, Joshua D.; Chiti, Anirudh

2016-10-01

We present chemical abundances derived from high-resolution Magellan/Magellan Inamori Kyocera Echelle spectra of the nine brightest known red giant members of the ultra-faint dwarf galaxy Reticulum II (Ret II). These stars span the full metallicity range of Ret II (-3.5 contaminated known r-process pattern. The abundances of lighter elements up to the iron peak are otherwise similar to abundances of stars in the halo and in other ultra-faint dwarf galaxies. However, the scatter in abundance ratios is large enough to suggest that inhomogeneous metal mixing is required to explain the chemical evolution of this galaxy. The presence of low amounts of neutron-capture elements in other ultra-faint dwarf galaxies may imply the existence of additional r-process sites besides the source of r-process elements in Ret II. Galaxies like Ret II may be the original birth sites of r-process enhanced stars now found in the halo. This paper includes data gathered with the 6.5 m Magellan Telescopes located at Las Campanas Observatory, Chile.

Shielding NSLS-II light source: Importance of geometry for calculating radiation levels from beam losses

Science.gov (United States)

Kramer, S. L.; Ghosh, V. J.; Breitfeller, M.; Wahl, W.

2016-11-01

Third generation high brightness light sources are designed to have low emittance and high current beams, which contribute to higher beam loss rates that will be compensated by Top-Off injection. Shielding for these higher loss rates will be critical to protect the projected higher occupancy factors for the users. Top-Off injection requires a full energy injector, which will demand greater consideration of the potential abnormal beam miss-steering and localized losses that could occur. The high energy electron injection beam produces significantly higher neutron component dose to the experimental floor than a lower energy beam injection and ramped operations. Minimizing this dose will require adequate knowledge of where the miss-steered beam can occur and sufficient EM shielding close to the loss point, in order to attenuate the energy of the particles in the EM shower below the neutron production threshold (weaknesses in the design before a high radiation incident occurs. The effort required to adequately define the accelerator geometry for these codes has been greatly reduced with the implementation of the graphical interface of FLAIR to FLUKA. This made the effective shielding process for NSLS-II quite accurate and reliable. The principles used to provide supplemental shielding to the NSLS-II accelerators and the lessons learned from this process are presented.

An anomalous subauroral red arc on 4 August, 1972: comparison of ISIS-2 satellite data with numerical calculations

Directory of Open Access Journals (Sweden)

V. V. Lobzin

1999-11-01

Full Text Available This study compares the Isis II satellite measurements of the electron density and temperature, the integral airglow intensity and volume emission rate at 630 nm in the SAR arc region, observed at dusk on 4 August, 1972, in the Southern Hemisphere, during the main phase of the geomagnetic storm. The model results were obtained using the time dependent one-dimensional mathematical model of the Earth's ionosphere and plasmasphere (the IZMIRAN model. The major enhancement to the IZMIRAN model developed in this study to explain the two component 630 nm emission observed is the analytical yield spectrum approach to calculate the fluxes of precipitating electrons and the additional production rates of N+2, O+2, O+(4S, O+(2D, O–(2P, and O+(2P ions, and O(1D in the SAR arc regions in the Northern and Southern Hemispheres. In order to bring the measured and modelled electron temperatures into agreement, the additional heating electron rate of 1.05 eV cm–3 s–1 was added in the energy balance equation of electrons at altitudes above 5000 km during the main phase of the geomagnetic storm. This additional heating electron rate determines the thermally excited 630 nm emission observed. The IZMIRAN model calculates a 630 nm integral intensity above 350 km of 4.1 kR and a total 630 nm integral intensity of 8.1 kR, values which are slightly lower compared to the observed 4.7 kR and 10.6 kR. We conclude that the 630 nm emission observed can be explained considering both the soft energy electron excited component and the thermally excited component. It is found that the inclusion of N2(v > 0 and O2(v > 0 in the calculations of the O+(4S loss rate improves the agreement between the calculated Ne and the data on 4 August, 1972. The  N2(v > 0 and O2(v > 0 effects are enough to explain the electron density depression in the SAR arc F-region and above F2 peak altitude. Our calculations show that the increase in the O++N2 rate factor due to the vibrationally

Sample problems for the novice user of the AMPX-II system

International Nuclear Information System (INIS)

Ford, W.E. III; Roussin, R.W.; Petrie, L.M.; Diggs, B.R.; Comolander, H.E.

1979-01-01

Contents of the IBM version of the APMX system distributed by the Radiation Shielding Information Center (APMX-II) are described. Sample problems which demonstrate the procedure for implementing AMPX-II modules to generate point cross sections; generate multigroup neutron, photon production, and photon interaction cross sections for various transport codes; collapse multigroup cross sections; check, edit, and punch multigroup cross sections; and execute a one-dimensional discrete ordinates transport calculation are detailed. 25 figures, 9 tables

Preliminary neutronic design of TRIGA Mark II Reactor

International Nuclear Information System (INIS)

Sarikaya, B.; Tombakoglu, M.; Cecen, Y.; Kadiroglu, O. K.

2001-01-01

It is very important to analyse the behaviour of the research reactors, since, they play a key role in developing the power reactor technology and radiation applications such as isotope generation for medical treatments. In this study, the neutronic behaviour of the TRIGA MARK II reactor, owned and operated by Istanbul Technical University is analysed by using the SCALE code system. In the analysis, in order to overcome the disadvantages of special TRIGA codes, such as TRIGAP, the SCALE code system is chosen to perform the calculations. TRIGAP and similar codes have limited geometrical (one-dimensional geometry) and cross sectional options (two-group calculations), however, SCALE has the capability of wider range of geometrical modelling capability (three-dimensional modelling is possible) and multi-group calculations are possible

Filtration experiments of the KNK II primary sodium

International Nuclear Information System (INIS)

Stamm, H.H.

1987-01-01

The separated particles of the KNK primary sodium are a result of a normal corrosion rate by using ferritic and austenitic steels in sodium. Similar particle distributions and concentrations were found in primary circuits of other breeder plants (EBR-II et al). The experimental results of the particle concentration in the KNK primary sodium were lower than the theoretical calculation. Based on a corrosion rate of 0.5 micron/y for austenitic steels and a corrosion rate of 1.5 mg/square-cm y for a ferritic steel used in KNK as structure material an equilibrium particle concentration of 1.066 mg/kg Na was calculated. The experimental results of particle size are not in agreement with theoretical calculation of the BACCHUS code. (orig.)

Against the electric heating. Little calculations and big manipulations

International Nuclear Information System (INIS)

Nifenecker, H.