WorldWideScience

Sample records for state calculations apport

  1. Monte Carlo simulations for thermodynamical properties calculations of plasmas at thermodynamical equilibrium. Applications to opacity and equation of state calculations; Apport d'un code de simulation Monte Carlo pour l'etude des proprietes thermodynamiques d'un plasma a l'equilibre et application au calcul de l'elargissement des profils de raies ioniques emises dans les plasmas denses, aux opacites spectrales et aux equations d'etat de systemes fluides

    Gilles, D

    2005-07-01

    This report is devoted to illustrate the power of a Monte Carlo (MC) simulation code to study the thermodynamical properties of a plasma, composed of classical point particles at thermodynamical equilibrium. Such simulations can help us to manage successfully the challenge of taking into account 'exactly' all classical correlations between particles due to density effects, unlike analytical or semi-analytical approaches, often restricted to low dense plasmas. MC simulations results allow to cover, for laser or astrophysical applications, a wide range of thermodynamical conditions from more dense (and correlated) to less dense ones (where potentials are long ranged type). Therefore Yukawa potentials, with a Thomas-Fermi temperature- and density-dependent screening length, are used to describe the effective ion-ion potentials. In this report we present two MC codes ('PDE' and 'PUCE') and applications performed with these codes in different fields (spectroscopy, opacity, equation of state). Some examples of them are discussed and illustrated at the end of the report. (author)

  2. Histidine in Continuum Electrostatics Protonation State Calculations

    Couch, Vernon; Stuchebruckhov, Alexei

    2014-01-01

    A modification to the standard continuum electrostatics approach to calculate protein pKas which allows for the decoupling of histidine tautomers within a two state model is presented. Histidine with four intrinsically coupled protonation states cannot be easily incorporated into a two state formalism because the interaction between the two protonatable sites of the imidazole ring is not purely electrostatic. The presented treatment, based on a single approximation of the interrelation between histidine’s charge states, allows for a natural separation of the two protonatable sites associated with the imidazole ring as well as the inclusion of all protonation states within the calculation. PMID:22072521

  3. Numerical calculation of impurity charge state distributions

    Crume, E.C.; Arnurius, D.E.

    1977-09-01

    The numerical calculation of impurity charge state distributions using the computer program IMPDYN is discussed. The time-dependent corona atomic physics model used in the calculations is reviewed, and general and specific treatments of electron impact ionization and recombination are referenced. The complete program and two examples relating to tokamak plasmas are given on a microfiche so that a user may verify that his version of the program is working properly. In the discussion of the examples, the corona steady-state approximation is shown to have significant defects when the plasma environment, particularly the electron temperature, is changing rapidly

  4. Excited state electron affinity calculations for aluminum

    Hussein, Adnan Yousif

    2017-08-01

    Excited states of negative aluminum ion are reviewed, and calculations of electron affinities of the states (3s^23p^2)^1D and (3s3p^3){^5}{S}° relative to the (3s^23p)^2P° and (3s3p^2)^4P respectively of the neutral aluminum atom are reported in the framework of nonrelativistic configuration interaction (CI) method. A priori selected CI (SCI) with truncation energy error (Bunge in J Chem Phys 125:014107, 2006) and CI by parts (Bunge and Carbó-Dorca in J Chem Phys 125:014108, 2006) are used to approximate the valence nonrelativistic energy. Systematic studies of convergence of electron affinity with respect to the CI excitation level are reported. The calculated value of the electron affinity for ^1D state is 78.675(3) meV. Detailed Calculations on the ^5S°c state reveals that is 1216.8166(3) meV below the ^4P state.

  5. Numericware i: Identical by State Matrix Calculator

    Bongsong Kim

    2017-02-01

    Full Text Available We introduce software, Numericware i, to compute identical by state (IBS matrix based on genotypic data. Calculating an IBS matrix with a large dataset requires large computer memory and takes lengthy processing time. Numericware i addresses these challenges with 2 algorithmic methods: multithreading and forward chopping. The multithreading allows computational routines to concurrently run on multiple central processing unit (CPU processors. The forward chopping addresses memory limitation by dividing a dataset into appropriately sized subsets. Numericware i allows calculation of the IBS matrix for a large genotypic dataset using a laptop or a desktop computer. For comparison with different software, we calculated genetic relationship matrices using Numericware i, SPAGeDi, and TASSEL with the same genotypic dataset. Numericware i calculates IBS coefficients between 0 and 2, whereas SPAGeDi and TASSEL produce different ranges of values including negative values. The Pearson correlation coefficient between the matrices from Numericware i and TASSEL was high at .9972, whereas SPAGeDi showed low correlation with Numericware i (.0505 and TASSEL (.0587. With a high-dimensional dataset of 500 entities by 10 000 000 SNPs, Numericware i spent 382 minutes using 19 CPU threads and 64 GB memory by dividing the dataset into 3 pieces, whereas SPAGeDi and TASSEL failed with the same dataset. Numericware i is freely available for Windows and Linux under CC-BY 4.0 license at https://figshare.com/s/f100f33a8857131eb2db .

  6. Unsteady State Two Phase Flow Pressure Drop Calculations

    Ayatollahi, Shahaboddin

    1992-01-01

    A method is presented to calculate unsteady state two phase flow in a gas-liquid line based on a quasi-steady state approach. A computer program for numerical solution of this method was prepared. Results of calculations using the computer program are presented for several unsteady state two phase flow systems

  7. New approach to calculate bound state eigenvalues

    Gerck, E.; Gallas, J.A.C.

    1983-01-01

    A method of solving the radial Schrodinger equation for bound states is discussed. The method is based on a new piecewise representation of the second derivative operator on a set of functions that obey the boundary conditions. This representation is trivially diagonalised and leads to closed form expressions of the type E sub(n)=E(ab+b+c/n+...) for the eigenvalues. Examples are given for the power-law and logarithmic potentials. (Author) [pt

  8. Calculation analysis on steady state natural circulation characteristics

    Wang Fei; Nie Changhua; Huang Yanping

    2005-01-01

    The calculation results of single-phase steady state natural circulation characteristics by using Retran02 code have been presented, good agreement is achieved between the verified calculation result and the experimental data which were conducted at a test facility. Based on the calculation model, some sensibility analyses were made and much deeper understanding for single-phase steady state natural circulation characteristics was obtained. (author)

  9. Thermo chemical calculations applied to the study of ceramic corrosion at high temperature - Steel-making applications; Apport de la thermodynamique a l'etude de la corrosion des ceramiques a haute temperature - Applications siderurgiques

    Poirier, J. [Orleans Univ., Polytechnique, 45 (France); Centre National de la Recherche Scientifique (CNRS/CEMHTI), 45 - Orleans-la-Source (France)

    2008-05-15

    At high temperature, corrosion by gas, slag or metal is recognized in many cases as the essential degradation mode of ceramics. The reaction between the ceramic and the corrosive agent should be described taking into account both the kinetic aspects (rates and mechanisms of the reactions) and the thermodynamic aspects (equilibrium conditions). After a short description of the thermodynamic tools, we will show how some thermo chemical calculations, involving complex multi-component systems at high temperature, can be applied to explain some practical situations. Different examples, from steel making, will be considered: effects of composition changes upon the stability of the refractories and reactions of corrosion between the refractories, the gas and the liquid oxides. (author)

  10. Variational calculation for the ground state of 12C

    Consoni, L.H.A.; Coelho, H.T.; Das, T.K.

    1983-01-01

    A variational calculation is done for the ground state of a 3α-particle system. Two simple trial wavefunctions are used and results are compared with an exact calculation done by the Hyperspherical Harmonic method. A modifed Ali-Bodmer potential for the α-α interaction is considered for all calculations. It is found that these simple wave functions can be very useful for phenomenological calculations. (Author) [pt

  11. Contribution and limits of geochemical calculation codes to evaluate the long term behavior of nuclear waste glasses; Apports et limites des modeles geochimiques pour l'evaluation du comportement a long terme des verres de confinement des dechets radioactifs

    Fritz, B; Crovisier, J L [Universite Louis Pasteur, Centre de Geochimie de la Surface, CNRS ULP, Ecole et Observatoire des Sciences de la Terre, 67 - Strasbourg (France)

    1997-07-01

    Geochemical models have been intensively developed by researchers since more than twenty five years in order to be able to better understand and/or predict the long term stability/instability of water-rock systems. These geochemical codes were ail built first on a thermodynamic approach deriving from the application of Mass Action Law. The resulting first generation of models allowed to detect or predict the possible mass transfers (thermodynamic models) between aqueous and mineral phases including irreversible dissolutions of primary minerals and/or precipitation near equilibrium of secondary mineral phases. The recent development of models based on combined thermodynamics and kinetics opens the field of Lime dependent reactions prediction. This is crucial if one thinks to combine geochemical and hydrological studies in the so-called coupled models for transport and reaction calculations. All these models are progressively applied to the prediction of long term behavior of mineral phases, and more specifically glasses. In order to succeed in chat specific extension of the models, but also the data bases, there is a great need for additional new data from experimental approaches and from natural analogues. The modelling approach appears than also very useful in order to interpret the results of experimental data and to relate them to long term data extracted from natural analogues. Specific functions for modelling solid solution phases mat' also be used for describing the products of glasses alterations. (authors)

  12. Phase-shift calculation using continuum-discretized states

    Suzuki, Y.; Horiuchi, W.; Arai, K.

    2009-01-01

    We present a method for calculating scattering phase shifts which utilizes continuum-discretized states obtained in a bound-state type calculation. The wrong asymptotic behavior of the discretized state is remedied by means of the Green's function formalism. Test examples confirm the accuracy of the method. The α+n scattering is described using realistic nucleon-nucleon potentials. The 3/2 - and 1/2 - phase shifts obtained in a single-channel calculation are too small in comparison with experiment. The 1/2 + phase shifts are in reasonable agreement with experiment, and gain contributions both from the tensor and central components of the nucleon-nucleon potential.

  13. Estimation de l\\'apport en mercure à partir de la consommation de ...

    Sur la base des concentrations et de la consommation annuelle de poissons estimée à 16 kg/habitant en Côte d\\'Ivoire, l\\'apport moyen calculé est égal à 73 μg de mercure par semaine; soit 25% de la dose hebdomadaire tolérable provisoire (DHTP) fixée à 300 μg par le comité mixte FAO/OMS. Cependant, pour une ...

  14. On calculations of the ground state energy in quantum mechanics

    Efimov, G.V.

    1991-02-01

    In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs

  15. Calculations of the ground state of 16O

    Pieper, S.C.

    1989-01-01

    One of the central problems in nuclear physics is the description of nuclei as systems of nucleons interacting via realistic potentials. There are two main aspects of this problem: specification of the Hamiltonian, and calculation of the ground states of nuclei with the given interaction. Realistic interactions must contain both two- and three-nucleon potentials and these potentials have a complicated non-central operator structure consisting, for example, of spin, isospin and tensor dependences. This structure results in formidable many-body problems in the computation of the ground states of nuclei. At present, reliable solutions of the Faddeev equations for the A = 3 nuclei with such interactions are routine. Recently, Carlson has made an essentially exact GFMC calculation of the He ground state using just a two-nucleon interaction, and there are reliable variational calculations for more complete potential models. Nuclear matter calculations can also be made with reasonable reliability. However, there have been very few calculations of nuclei with A > 5 using realistic interactions, and none with a modern three-nucleon interaction. In the present paper I present a new technique for variational calculations for such nuclei and apply it to the ground state of 16 O. 15 refs., 2 figs., 3 tabs

  16. R-matrix calculations for few-quark bound states

    Shalchi, M.A.; Hadizadeh, M.R.

    2016-01-01

    The R-matrix method is implemented to study the heavy charm and bottom diquark, triquark, tetraquark, and pentaquarks in configuration space, as the bound states of quark-antiquark, diquark-quark, diquark-antidiquark, and diquark-antitriquark systems, respectively. The mass spectrum and the size of these systems are calculated for different partial wave channels. The calculated masses are compared with recent theoretical results obtained by other methods in momentum and configuration spaces and also by available experimental data. (orig.)

  17. Autoionizing states of atoms calculated using generalized sturmians

    Avery, James Emil; Avery, John Scales

    2005-01-01

    The generalized Sturmian method is applied to autoionizing states of atoms and ions. If the Goscinskian basis sets allow for a sufficient amount of angular correletion, the calculated energies of doubly-excited (autoionizing) states are found to agree well with the few available experimental...... energies. A large-Z approximation is discussed, and simple formulas are derived which are valid not only for autoionizing states, but for all states of an isoelectronic atomic series. Diagonalization of a small block of the interelectron repulsion matrix yields roots that can be used for a wide range of Z...

  18. Recognizing chaotic states in stadium billiard by calculating gyration radius

    M. Barezi

    2006-12-01

    Full Text Available   Nowadays study of chaotic quantum billiards because of their relation to Nano technology. In this paper distribution of zeros of wave function on the boundary of two circular and stadium billiards are investigated. By calculating gyration radius for these points chaotic and non-chaotic states are distinguished.

  19. Calculations of core-excited states in Li

    Verbockhaven, G.; Hansen, J.E.

    1999-01-01

    We report on progress in the calculation of three-electron states making use of B-spline basis sets. In particular we discuss the advantages and disadvantages of using a Hartree-Fock basis (expanded in B-splines) compared to the use of hydrogenic basis states. Preliminary results are presented for the 2 S terms in Li below the 1s2s 3 S limit at 64.4 eV. The 2 S terms have been studied less extensively than other core-excited states in Li. In this particular case the choice of basis has a large influence on the quality of the results. (orig.)

  20. Accurate calculations of bound rovibrational states for argon trimer

    Brandon, Drew; Poirier, Bill [Department of Chemistry and Biochemistry, and Department of Physics, Texas Tech University, Box 41061, Lubbock, Texas 79409-1061 (United States)

    2014-07-21

    This work presents a comprehensive quantum dynamics calculation of the bound rovibrational eigenstates of argon trimer (Ar{sub 3}), using the ScalIT suite of parallel codes. The Ar{sub 3} rovibrational energy levels are computed to a very high level of accuracy (10{sup −3} cm{sup −1} or better), and up to the highest rotational and vibrational excitations for which bound states exist. For many of these rovibrational states, wavefunctions are also computed. Rare gas clusters such as Ar{sub 3} are interesting because the interatomic interactions manifest through long-range van der Waals forces, rather than through covalent chemical bonding. As a consequence, they exhibit strong Coriolis coupling between the rotational and vibrational degrees of freedom, as well as highly delocalized states, all of which renders accurate quantum dynamical calculation difficult. Moreover, with its (comparatively) deep potential well and heavy masses, Ar{sub 3} is an especially challenging rare gas trimer case. There are a great many rovibrational eigenstates to compute, and a very high density of states. Consequently, very few previous rovibrational state calculations for Ar{sub 3} may be found in the current literature—and only for the lowest-lying rotational excitations.

  1. Effectiveness of the current method of calculating member states' contributions

    2002-01-01

    At its Two-hundred and eighty-sixth Meeting of 19 September 2001, the Finance Committee requested the Management to re-assess the effectiveness of the current method of forecasting Net National Income (NNI) for the purposes of calculating the Member States' contributions by comparing the results of the current weighted average method with a method based on a simple arithmetic average. The Finance Committee is invited to take note of this information.

  2. A digital elevation analysis: Spatially distributed flow apportioning algorithm

    Kim, Sang-Hyun; Kim, Kyung-Hyun [Pusan National University, Pusan(Korea); Jung, Sun-Hee [Korea Environment Institute, (Korea)

    2001-06-30

    A flow determination algorithm is proposed for the distributed hydrologic model. The advantages of a single flow direction scheme and multiple flow direction schemes are selectively considered to address the drawbacks of existing algorithms. A spatially varied flow apportioning factor is introduced in order to accommodate the accumulated area from upslope cells. The channel initiation threshold area(CIT) concept is expanded and integrated into the spatially distributed flow apportioning algorithm in order to delineate a realistic channel network. An application of a field example suggests that the linearly distributed flow apportioning scheme provides some advantages over existing approaches, such as the relaxation of over-dissipation problems near channel cells, the connectivity feature of river cells, the continuity of saturated areas and the negligence of the optimization of few parameters in existing algorithms. The effects of grid sizes are explored spatially as well as statistically. (author). 28 refs., 7 figs.

  3. Spurious states in boson calculations - spectre of reality

    Navratil, P. (Stellenbosch Univ. (South Africa). Inst. of Theoretical Nuclear Physics); Geyer, H.B. (Stellenbosch Univ. (South Africa). Inst. of Theoretical Nuclear Physics); Dobes, J. (Inst. of Nuclear Physics, Czech Academy of Sciences, Rez (Czech Republic)); Dobaczewski, J. (Warsaw Univ. (Poland). Inst. of Theoretical Physics)

    1994-03-28

    We discuss some prevailing misconceptions about the possibility that spurious states may in general contaminate boson calculations of fermion systems on either the phenomenological or microscopic level. Amongst other things we point out that the possible appearance of spurious states is not inherently a mapping problem, but rather linked to a choice of basis in the boson Fock space. This choice is mostly dictated by convenience or the aim to make direct contact with phenomenology. Furthermore, neither well established collectivity, nor the construction of boson operators in the Marumori or OAI fashion can as such serve as a guarantee against the appearance of spurious boson states. Within an SO(12) generalisation of the Ginocchio model where collective decoupling is complete, we illustrate how spurious states may appear in an IBM-type-sdg-boson analysis. We also show how these states may be identified on the boson level. This enables us to present an example of an sdg-spectrum which, although it may be reasonably correlated with experimental data, nevertheless has the first few low lying states all spurious when interpreted from the microscopic point of view. We briefly speculate about the possibility that certain types of truncation may in fact automatically circumvent the appearance of spurious states. (orig.)

  4. Spurious states in boson calculations - spectre of reality?

    Navratil, P.; Dobaczewski, J.

    1994-01-01

    We discuss some prevailing misconceptions about the possibility that spurious states may in general contaminate boson calculations of fermion systems on either the phenomenological or microscopic level. Amongst other things we point out that the possible appearance of spurious states is not inherently a mapping problem, but rather linked to a choice of basis in the boson Fock space. This choice is mostly dictated by convenience or the aim to make direct contact with phenomenology. Furthermore, neither well established collectivity, nor the construction of boson operators in the Marumori or OAI fashion can as such serve as a guarantee against the appearance of spurious boson states. Within an SO(12) generalisation of the Ginocchio model where collective decoupling is complete, we illustrate how spurious states may appear in an IBM-type-sdg-boson analysis. We also show how these states may be identified on the boson level. This enables us to present an example of an sdg-spectrum which, although it may be reasonably correlated with experimental data, nevertheless has the first few low lying states all spurious when interpreted from the microscopic point of view. We briefly speculate about the possibility that certain types of truncation may in fact automatically circumvent the appearance of spurious states. (orig.)

  5. MARS input data for steady-state calculation of ATLAS

    Park, Hyun Sik; Euh, D. J.; Choi, K. Y.; Kwon, T. S.; Jeong, J. J.; Baek, W. P.

    2004-12-01

    An integral effect test loop for Pressurized Water Reactors (PWRs), the ATLAS (Advanced Thermal-hydraulic Test Loop for Accident Simulation), is under construction by Thermal-Hydraulics Safety Research Division in Korea Atomic Energy Research Institute (KAERI). This report includes calculation sheets of the input for the best-estimate system analysis code, the MARS code, based on the ongoing design features of ATLAS. The ATLAS facility has been designed to have the length scale of 1/2 and area scale of 1/144 compared with the reference plant, APR1400. The contents of this report are divided into three parts: (1) core and reactor vessel, (2) steam generator and steam line, and (3) primary piping, pressurizer and reactor coolant pump. The steady-state analysis for the ATLAS facility will be performed based on these calculation sheets, and its results will be applied to the detailed design of ATLAS. Additionally, the calculation results will contribute to getting optimum test conditions and preliminary operational test conditions for the steady-state and transient experiments

  6. Parallelization for first principles electronic state calculation program

    Watanabe, Hiroshi; Oguchi, Tamio.

    1997-03-01

    In this report we study the parallelization for First principles electronic state calculation program. The target machines are NEC SX-4 for shared memory type parallelization and FUJITSU VPP300 for distributed memory type parallelization. The features of each parallel machine are surveyed, and the parallelization methods suitable for each are proposed. It is shown that 1.60 times acceleration is achieved with 2 CPU parallelization by SX-4 and 4.97 times acceleration is achieved with 12 PE parallelization by VPP 300. (author)

  7. Liquid 4He: Modified LOCV ground-state energy calculations

    Skjetne, B.; Ostgaard, E.

    1996-01-01

    The ground-state energetics of liquid 4 He is studied in a constrained variational approach, where the significance of neglecting terms beyond second order in the cluster expansion is estimated in a crude way. An adjustment to the conditions of healing on the two-body correlation function excludes from the global average field the effects of pairwise clustering to higher orders. To this end, open-quotes virtualclose quotes particles beyond nearest neighbors are included in the average correlation volume. Results within the scope of such modifications are consistent with GFMC and QDMC calculations, falling within the range -7.25 ± 0.05 K when recent interaction models are used

  8. Separable pole expansions in four-nucleon bound state calculations

    Sofianos, S.A.; Fiedeldey, H.; Haberzettl, H.; Sandhas, W.

    1982-04-01

    We compare the utility of the Generalized Unitary Pole Expansion (GUPE) and the Energy-Dependent Pole Expansion (EDPE) for the three-body subsystem amplitudes in four-body state calculations for a variety of separable and local nucleon-nucleon interactions. It is found that, with the EDPE, the four-body binding energy is well reproduced with only two terms each for the (2+2)- and the (3+1)-subsystem, respectively, while the GUPE requires three terms for the (3+1)-channel and four terms for the (2+2)-channel. We thus conclude that pole dominance is of greater importance for the GUPE than for EDPE, which works equally well for both types of subsystems. It is found that both methods, in particular the EDPE, converge more rapidly with increasing repulsion in the two-body interaction, i.e. the more realistic the interaction becomes. Both expansions require similar computing times for a converged calculation and are about 15-20 times faster than the widely used Hilbert-Schmidt Expansion (HSE). The respective merits of the two pole expansions are discussed and compared with the HSE. (orig.)

  9. Stored energy calculation: the state of the art

    Cunningham, M.E.; Lanning, D.D.; Olsen, A.R.; Williford, R.E.; Hann, C.R.

    1978-05-01

    The report is the result of an investigation to determine the current state of the art of fuel temperature, gap conductance, and stored energy calculations. Major emphasis was placed on the propagation of input and model uncertainties. To support this study a comparison was made to the observed variability of experimental data for fuel centerline temperature and gap conductance values. The uncertainty analysis was performed by identifying major thermal models and collecting them into an abstract of a thermal performance code. Uncertainties in the calculations were determined using the method of propagation of uncertainties with a first order Taylor series approximation to the nonlinear functions. Output uncertainty results are presented for the beginning of fuel life, the end of life, and throughout a typical power history. Also presented is an influence and importance analysis for the input parameters. It is concluded that the relative uncertainty in stored energy is approximately +-20 percent at beginning of fuel life, and increases to +-25 to 40 percent contact. The foregoing are 3 sigma (99.9 percent) confidence intervals. The most important contributors to stored energy uncertainty are linear heat rating and fuel thermal conductivity

  10. Cluster model calculations of the solid state materials electron structure

    Pelikan, P.; Biskupic, S.; Banacky, P.; Zajac, A.; Svrcek, A.; Noga, J.

    1997-01-01

    Materials of the general composition ACuO 2 are the parent compounds of so called infinite layer superconductors. In the paper presented the electron structure of the compounds CaCuO 2 , SrCuO2, Ca 0.86 Sr 0.14 CuO2 and Ca 0.26 Sr 0.74 CuO 2 were calculated. The cluster models consisting of 192 atoms were computed using quasi relativistic version of semiempirical INDO method. The obtained results indicate the strong ionicity of Ca/Sr-O bonds and high covalency of Cu-bonds. The width of energy gap at the Fermi level increases as follows: Ca 0.26 Sr 0.74 CuO 2 0.86 Sr 0.14 CuO2 2 . This order correlates with the fact that materials of the composition Ca x Sr 1-x CuO 2 have have the high temperatures of the superconductive transition (up to 110 K). Materials partially substituted by Sr 2+ have also the higher density of states in the close vicinity at the Fermi level that ai the additional condition for the possibility of superconductive transition. It was calculated the strong influence of the vibration motions to the energy gap at the Fermi level. (authors). 1 tabs., 2 figs., 10 refs

  11. 3D nozzle flow simulations including state-to-state kinetics calculation

    Cutrone, L.; Tuttafesta, M.; Capitelli, M.; Schettino, A.; Pascazio, G.; Colonna, G.

    2014-12-01

    In supersonic and hypersonic flows, thermal and chemical non-equilibrium is one of the fundamental aspects that must be taken into account for the accurate characterization of the plasma. In this paper, we present an optimized methodology to approach plasma numerical simulation by state-to-state kinetics calculations in a fully 3D Navier-Stokes CFD solver. Numerical simulations of an expanding flow are presented aimed at comparing the behavior of state-to-state chemical kinetics models with respect to the macroscopic thermochemical non-equilibrium models that are usually used in the numerical computation of high temperature hypersonic flows. The comparison is focused both on the differences in the numerical results and on the computational effort associated with each approach.

  12. Accuracy of the calculations of the ionization-state densities in a steady-state plasma

    Salzmann, D.

    1980-01-01

    A quantitative definition is given to the accuracy of the computation of the partial densities of the ionization states in a steady-state plasma when there is an inaccuracy in the rate coefficients used in the rate equation. It is found that the partial density of the most abundant ion species is almost independent of the exact form of the rate coefficients, but large errors may occur for the rare species. The effect of the variation of the total ion density on the partial densities is also calculated. For low-ion densities the partial ionization-state densities grow proportionally to the change of the total density, but at high densities there is an alteration of the charge-state distribution as well

  13. Calculation of neutral beam deposition accounting for excited states

    Gianakon, T.A.

    1992-09-01

    Large-scale neutral-beam auxillary heating of plasmas has led to new plasma operational regimes which are often dominated by fast ions injected via the absorption of an energetic beam of hydrogen neutrals. An accurate simulation of the slowing down and transport of these fast ions requires an intimate knowledge of the hydrogenic neutral deposition on each flux surface of the plasma. As a refinement to the present generation of transport codes, which base their beam deposition on ground-state reaction rates, a new set of routines, based on the excited states of hydrogen, is presented as mechanism for computing the attenuation and deposition of a beam of energetic neutrals. Additionally, the numerical formulations for the underlying atomic physics for hydrogen impacting on the constiuent plasma species is developed and compiled as a numerical database. Sample results based on this excited state model are compared with the ground-state model for simple plasma configurations

  14. Theoretical calculations of valence states in Fe-Mo compounds

    Estrada, F; Navarro, O; Noverola, H; Suárez, J R; Avignon, M

    2014-01-01

    The half-metallic ferromagnetic double perovskite compound Sr 2 FeMoO 6 is considered as an important material for spintronic applications. It appears to be fundamental to understand the role of electronic parameters controlling the half-metallic ground state. Fe-Mo double perovskites usually present some degree of Fe/Mo disorder which generally increases with doping. In this work, we study the valence states of Fe-Mo cations in the off-stoichiometric system Sr 2 Fe 1+x Mo 1−x O 6 (−1 ≤ x ≤ 1/3) with disorder. Our results for Fe and Mo valence states are obtained using the Green functions and the renormalization perturbation expansion method. The model is based on a correlated electron picture with localized Fe-spins and conduction Mo-electrons interacting with the local spins via a double-exchange-type mechanism

  15. Two photon production of charm states - a charmonium calculation

    Suaya, R.

    1980-03-01

    The comparison of the nonrelativistic multichannel calculation with the double Rutherford process shows that duality is satisfied, in the sense that if one averages the actual cross sections for a wide enough range of W one gets the same result as for nonstrongly interacting point like quarks. It has been shown for the case of e + e - annihilation that duality in this sense follows from nonrelativistic potential models; and it has been verified that this proof can be extended to two-photon processes

  16. Calculation of restricted rotational states in the methyl group

    Ozaki, Y

    2002-01-01

    A methyl group attached to a molecule in the solid phase has a certain amount of hindrance in its rotational motion. The rotational potential can usually be expressed by the 3rd-order and the 6th-order terms of periodic functions. In the intermediate region with respect to the field strength and also the degree of mixing of two components, much variety appears in the structure of the rotational energy levels. The energy values correspond to the various molecular surroundings. The matrix elements are also derived, which yield the intensity of inelastic neutron scattering spectra. One example of calculated intensities is given. (orig.)

  17. State-of-the-art for multiconfiguration Dirac-Fock calculations

    Desclaux, J.P.

    1981-01-01

    The approximations involved in almost all relativistic calculations are analyzed and one of the most advanced methods, the multiconfiguration Dirac-Fock (MCDF) one, available to carry out high quality atomic calculations for bound states is discussed

  18. The Steady State Calculation for SMART with MIDAS/SMR

    Park, Jong Hwa; Kim, Dong Ha; Chung, Young Jong; Park, Sun Hee; Cho, Seong Won

    2010-01-01

    KAERI is developing a new concept of reactor that all the main components such as the steam generator, the coolant pumps and the pressurizer are located inside the reactor vessel. Before the severe accident sequences are estimated, it is prerequisite that MIDAS code predicts the steady state conditions properly. But MIDAS code does not include the heat transfer model for the helical tube. Therefore, the heat transfer models for the helical tube from TASS/SMR-S were implemented into MIDAS code. To estimate the validity of the implemented heat transfer correlations for the helical tube and the input data, the steady state was recalculated with MIDAS/SMR based on design level 2 and compared with the design values

  19. A model for steady-state and transient determination of subcooled boiling for calculations coupling a thermohydraulic and a neutron physics calculation program for reactor core calculation

    Mueller, R.G.

    1987-06-01

    Due to the strong influence of vapour bubbles on the nuclear chain reaction, an exact calculation of neutron physics and thermal hydraulics in light water reactors requires consideration of subcooled boiling. To this purpose, in the present study a dynamic model is derived from the time-dependent conservation equations. It contains new methods for the time-dependent determination of evaporation and condensation heat flow and for the heat transfer coefficient in subcooled boiling. Furthermore, it enables the complete two-phase flow region to be treated in a consistent manner. The calculation model was verified using measured data of experiments covering a wide range of thermodynamic boundary conditions. In all cases very good agreement was reached. The results from the coupling of the new calculation model with a neutron kinetics program proved its suitability for the steady-state and transient calculation of reactor cores. (orig.) [de

  20. Variational Monte Carlo calculations of nuclear ground states

    Wiringa, R.B.

    1990-01-01

    A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting nucleons. We start with realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, and try to predict nuclear ground properties, such as the binding energy, density and momentum distributions, and electromagnetic form factors. We also seek to predict other properties of nuclei such as excited states and low-energy reactions. 21 refs., 14 figs., 5 tabs

  1. Excited state artefacts in calculations of hadron 3-point functions

    Schaefer, Andreas

    2014-01-01

    High energy particle physics experiments, as presently conducted, e.g., at LHC, CERN, Geneva are among the most expensive human research efforts. At LHC protons are collided at very high energy resulting in the production of very many hadrons and a few rare particles, like the Higgs boson, the decay products of which one tries to identify reliably. For any such effort it is crucial to understand well the structure of protons and the interactions between its constituents, quarks and gluons. In addition, investigating hadron structure is also a prominent research area in its own right because QCD is one of the fundamental interactions of the standard model and its non-perturbative aspects are still only little understood. Lattice QCD has the potential to provide this information and in many aspects is complementary to direct experiments which can not address all aspects unambiguously. However, lattice QCD requires to take the combined limit of large volume, small lattice spacing, huge statistics and physical quark masses. The very substantial increase of computing power in recent years has allowed to reach the large volume and large statistics limit and in this project also the physical mass limit. (Other lattice collaborations addressing similar physics questions have reached the same limits in parallel, but this is not a problem, because one needs anyway independent confirmation with several lattice actions to be sure that the remaining artifacts are really under control.) The only limit which could not be reached so far is that of small enough lattice constants, see below. Let us note that there is a fundamental difference between lattice simulations which calculate known quantities, like masses, which are thus tests of QCD and the ideas of lattice QCD (which are already generally accepted) and lattice calculations for, e.g. Generalized Parton Distributions (GPDs), Transverse Momentum Parton distributions (TMDs), Double Distributions (DDs), Distribution Amplitudes

  2. Calculation of charge-state ratios for satellite Tor I

    Summers, D.; Siscoe, G. L.

    1985-01-01

    The diffusion of ions in a satellite plasma torus is presently modeled in terms of a one-dimensional random walk in which the particle source is at 0, the particle sink is at an N value that is an integer greater than 2, and the scale size of the diffusion cell is unity. The probability distribution function of the number of steps to exit for an ion is obtained and used in a model which incorporates ionization by electron impact to derive steady state expressions for the ratio of doubly to singly ionized ions, as well as the total number of ions in the torus. The results thus obtained are applied to the torus of the Jovian satellite Io, in order to predict mean residence times for sulfur and oxygen ions.

  3. Positron collisions with acetylene calculated using the R-matrix with pseudo-states method

    Zhang, Rui; Galiatsatos, Pavlos G.; Tennyson, Jonathan

    2011-10-01

    Eigenphase sums, total cross sections and differential cross sections are calculated for low-energy collisions of positrons with C2H2. The calculations demonstrate that the use of appropriate pseudo-state expansions very significantly improves the representation of this process giving both realistic eigenphases and cross sections. Differential cross sections are strongly forward peaked in agreement with the measurements. These calculations are computationally very demanding; even with improved procedures for matrix diagonalization, fully converged calculations are too expensive with current computer resources. Nonetheless, the calculations show clear evidence for the formation of a virtual state but no indication that acetylene actually binds a positron at its equilibrium geometry.

  4. Inline state of health estimation of lithium-ion batteries using state of charge calculation

    Sepasi, Saeed; Ghorbani, Reza; Liaw, Bor Yann

    2015-12-01

    The determination of state-of-health (SOH) and state-of-charge (SOC) is challenging and remains as an active research area in academia and industry due to its importance for Li-ion battery applications. The estimation process poses more challenges after substantial battery aging. This paper presents an inline SOH and SOC estimation method for Li-ion battery packs, specifically for those based on LiFePO4 chemistry. This new hybridized SOC and SOH estimator can be used for battery packs. Inline estimated model parameters were used in a compounded SOC + SOH estimator consisting of the SOC calculation based on coulomb counting method as an expedient approach and an SOH observer using an extended Kalman filter (EKF) technique for calibrating the estimates from the coulomb counting method. The algorithm's low SOC and SOH estimation error, fast response time, and less-demanding computational requirement make it practical for on-board estimations. The simulation and experimental results, along with the test bed structure, are presented to validate the proposed methodology on a single cell and a 3S1P LiFePO4 battery pack.

  5. Analyzing Source Apportioned Methane in Northern California During DISCOVER-AQ-CA Using Airborne Measurements and Model Simulations

    Johnson, Matthew S.

    2014-01-01

    This study analyzes source apportioned methane (CH4) emissions and atmospheric concentrations in northern California during the Discover-AQ-CA field campaign using airborne measurement data and model simulations. Source apportioned CH4 emissions from the Emissions Database for Global Atmospheric Research (EDGAR) version 4.2 were applied in the 3-D chemical transport model GEOS-Chem and analyzed using airborne measurements taken as part of the Alpha Jet Atmospheric eXperiment over the San Francisco Bay Area (SFBA) and northern San Joaquin Valley (SJV). During the time period of the Discover-AQ-CA field campaign EDGAR inventory CH4 emissions were 5.30 Gg/day (Gg 1.0 109 grams) (equating to 1.9 103 Gg/yr) for all of California. According to EDGAR, the SFBA and northern SJV region contributes 30 of total emissions from California. Source apportionment analysis during this study shows that CH4 concentrations over this area of northern California are largely influenced by global emissions from wetlands and local/global emissions from gas and oil production and distribution, waste treatment processes, and livestock management. Model simulations, using EDGAR emissions, suggest that the model under-estimates CH4 concentrations in northern California (average normalized mean bias (NMB) -5 and linear regression slope 0.25). The largest negative biases in the model were calculated on days when hot spots of local emission sources were measured and atmospheric CH4 concentrations reached values 3.0 parts per million (model NMB -10). Sensitivity emission studies conducted during this research suggest that local emissions of CH4 from livestock management processes are likely the primary source of the negative model bias. These results indicate that a variety, and larger quantity, of measurement data needs to be obtained and additional research is necessary to better quantify source apportioned CH4 emissions in California and further the understanding of the physical processes

  6. Analyzing source apportioned methane in northern California during Discover-AQ-CA using airborne measurements and model simulations

    Johnson, Matthew S.; Yates, Emma L.; Iraci, Laura T.; Loewenstein, Max; Tadić, Jovan M.; Wecht, Kevin J.; Jeong, Seongeun; Fischer, Marc L.

    2014-12-01

    This study analyzes source apportioned methane (CH4) emissions and atmospheric mixing ratios in northern California during the Discover-AQ-CA field campaign using airborne measurement data and model simulations. Source apportioned CH4 emissions from the Emissions Database for Global Atmospheric Research (EDGAR) version 4.2 were applied in the 3-D chemical transport model GEOS-Chem and analyzed using airborne measurements taken as part of the Alpha Jet Atmospheric eXperiment over the San Francisco Bay Area (SFBA) and northern San Joaquin Valley (SJV). During the time period of the Discover-AQ-CA field campaign EDGAR inventory CH4 emissions were ∼5.30 Gg day-1 (Gg = 1.0 × 109 g) (equating to ∼1.90 × 103 Gg yr-1) for all of California. According to EDGAR, the SFBA and northern SJV region contributes ∼30% of total CH4 emissions from California. Source apportionment analysis during this study shows that CH4 mixing ratios over this area of northern California are largely influenced by global emissions from wetlands and local/global emissions from gas and oil production and distribution, waste treatment processes, and livestock management. Model simulations, using EDGAR emissions, suggest that the model under-estimates CH4 mixing ratios in northern California (average normalized mean bias (NMB) = -5.2% and linear regression slope = 0.20). The largest negative biases in the model were calculated on days when large amounts of CH4 were measured over local emission sources and atmospheric CH4 mixing ratios reached values >2.5 parts per million. Sensitivity emission studies conducted during this research suggest that local emissions of CH4 from livestock management processes are likely the primary source of the negative model bias. These results indicate that a variety, and larger quantity, of measurement data needs to be obtained and additional research is necessary to better quantify source apportioned CH4 emissions in California.

  7. An extrapolation scheme for solid-state NMR chemical shift calculations

    Nakajima, Takahito

    2017-06-01

    Conventional quantum chemical and solid-state physical approaches include several problems to accurately calculate solid-state nuclear magnetic resonance (NMR) properties. We propose a reliable computational scheme for solid-state NMR chemical shifts using an extrapolation scheme that retains the advantages of these approaches but reduces their disadvantages. Our scheme can satisfactorily yield solid-state NMR magnetic shielding constants. The estimated values have only a small dependence on the low-level density functional theory calculation with the extrapolation scheme. Thus, our approach is efficient because the rough calculation can be performed in the extrapolation scheme.

  8. Calculations of energy levels and lifetimes of low-lying states of barium and radium

    Dzuba, V. A.; Ginges, J. S. M.

    2006-01-01

    We use the configuration-interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are needed for the planning of measurements of parity- and time-invariance-violating effects which are strongly enhanced in this atom. Calculations for barium are used to control the accuracy of the calculations

  9. Potentials for calculating both parity states in p-shell nuclei

    Resler, D.A.

    1989-01-01

    A Hamiltonian employing a ''physical'' central two-body potential has been used for simultaneous calculation of both normal and non-normal parity states of p-shell nuclei. Normal parity states have been calculated in a full 0/h bar/ω space and non-normal parity states in a full 1/h bar/ω space with the effects of spurious center-of-mass states completely removed. No explicit core is used in any of the shell model calculations. Results are compared with experimental data and previous shell model calculations for the following nuclei: 4 He, /sup 5,6,7,8/Li, 8 Be, /sup 13,14/C, and 13 N. 34 refs., 9 figs., 3 tabs

  10. The transition equation of the state intensities for exciton model and the calculation program

    Yu Xian; Zheng Jiwen; Liu Guoxing; Chen Keliang

    1995-01-01

    An equation set of the exciton model is given and calculation program is developed. The process of approaching to equilibrium state has been investigated with the program for 12 C + 64 Ni reaction at energy 72 MeV

  11. STEADY STATE FLAMMABLE GAS RELEASE RATE CALCULATION AND LOWER FLAMMABILITY LEVEL EVALUATION FOR HANFORD TANK WASTE

    HU TA

    2009-10-26

    Assess the steady-state flammability level at normal and off-normal ventilation conditions. The hydrogen generation rate was calculated for 177 tanks using the rate equation model. Flammability calculations based on hydrogen, ammonia, and methane were performed for 177 tanks for various scenarios.

  12. Numerical method for three dimensional steady-state two-phase flow calculations

    Raymond, P.; Toumi, I.

    1992-01-01

    This paper presents the numerical scheme which was developed for the FLICA-4 computer code to calculate three dimensional steady state two phase flows. This computer code is devoted to steady state and transient thermal hydraulics analysis of nuclear reactor cores 1,3 . The first section briefly describes the FLICA-4 flow modelling. Then in order to introduce the numerical method for steady state computations, some details are given about the implicit numerical scheme based upon an approximate Riemann solver which was developed for calculation of flow transients. The third section deals with the numerical method for steady state computations, which is derived from this previous general scheme and its optimization. We give some numerical results for steady state calculations and comparisons on required CPU time and memory for various meshing and linear system solvers

  13. The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot

    Voemel, Christof; Tomov, Stanimire Z.; Wang, Lin-Wang; Marques, Osni A.; Dongarra, Jack J.

    2007-01-01

    We present a new technique to accelerate the convergence of the folded spectrum method in empirical pseudopotential band edge state calculations for colloidal quantum dots. We use bulk band states of the materials constituent of the quantum dot to construct initial vectors and a preconditioner. We apply these to accelerate the convergence of the folded spectrum method for the interior states at the top of the valence and the bottom of the conduction band. For large CdSe quantum dots, the number of iteration steps until convergence decreases by about a factor of 4 compared to previous calculations

  14. New Statistical Approach to Apportion Dietary Sources of Iodine Intake: Findings from Kenya, Senegal and India

    Frits van der Haar

    2018-03-01

    Full Text Available Progress of national Universal Salt Iodization (USI strategies is typically assessed by household coverage of adequately iodized salt and median urinary iodine concentration (UIC in spot urine collections. However, household coverage does not inform on the iodized salt used in preparation of processed foods outside homes, nor does the total UIC reflect the portion of population iodine intake attributable to the USI strategy. This study used data from three population-representative surveys of women of reproductive age (WRA in Kenya, Senegal and India to develop and illustrate a new approach to apportion the population UIC levels by the principal dietary sources of iodine intake, namely native iodine, iodine in processed food salt and iodine in household salt. The technique requires measurement of urinary sodium concentrations (UNaC in the same spot urine samples collected for iodine status assessment. Taking into account the different complex survey designs of each survey, generalized linear regression (GLR analyses were performed in which the UIC data of WRA was set as the outcome variable that depends on their UNaC and household salt iodine (SI data as explanatory variables. Estimates of the UIC portions that correspond to iodine intake sources were calculated with use of the intercept and regression coefficients for the UNaC and SI variables in each country’s regression equation. GLR coefficients for UNaC and SI were significant in all country-specific models. Rural location did not show a significant association in any country when controlled for other explanatory variables. The estimated UIC portion from native dietary iodine intake in each country fell below the minimum threshold for iodine sufficiency. The UIC portion arising from processed food salt in Kenya was substantially higher than in Senegal and India, while the UIC portions from household salt use varied in accordance with the mean level of household SI content in the country

  15. New Statistical Approach to Apportion Dietary Sources of Iodine Intake: Findings from Kenya, Senegal and India

    Knowles, Jacky; Bukania, Zipporah; Camara, Boubacar; Pandav, Chandrakant S.; Mwai, John Maina; Toure, Ndeye Khady; Yadav, Kapil

    2018-01-01

    Progress of national Universal Salt Iodization (USI) strategies is typically assessed by household coverage of adequately iodized salt and median urinary iodine concentration (UIC) in spot urine collections. However, household coverage does not inform on the iodized salt used in preparation of processed foods outside homes, nor does the total UIC reflect the portion of population iodine intake attributable to the USI strategy. This study used data from three population-representative surveys of women of reproductive age (WRA) in Kenya, Senegal and India to develop and illustrate a new approach to apportion the population UIC levels by the principal dietary sources of iodine intake, namely native iodine, iodine in processed food salt and iodine in household salt. The technique requires measurement of urinary sodium concentrations (UNaC) in the same spot urine samples collected for iodine status assessment. Taking into account the different complex survey designs of each survey, generalized linear regression (GLR) analyses were performed in which the UIC data of WRA was set as the outcome variable that depends on their UNaC and household salt iodine (SI) data as explanatory variables. Estimates of the UIC portions that correspond to iodine intake sources were calculated with use of the intercept and regression coefficients for the UNaC and SI variables in each country’s regression equation. GLR coefficients for UNaC and SI were significant in all country-specific models. Rural location did not show a significant association in any country when controlled for other explanatory variables. The estimated UIC portion from native dietary iodine intake in each country fell below the minimum threshold for iodine sufficiency. The UIC portion arising from processed food salt in Kenya was substantially higher than in Senegal and India, while the UIC portions from household salt use varied in accordance with the mean level of household SI content in the country surveys. The

  16. Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide

    Suo, Bingbing; Yu, Yan-Mei; Han, Huixian

    2015-01-01

    We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with 4 Σ − and 2 Π states in Λ − S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm −1 above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm −1 of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm −1 , which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths

  17. Calculation of a thermostressed state for drum-separator vessels in transient regimes

    Il'in, Yu.V.; Kazakova, T.Yu.; Parafilo, L.M.; Shcherbakov, S.I.

    1979-01-01

    The temperature regime and stressed state of the drum-separator vessel in the transient regime with alternating pressure and water level are investigated using calculations. The temperature fields are calculated by the alternating directions method. Stresses and deformations are calculated by the method of finite elements. The stressed state of the vessel is determined for a series of fixed time moments tausub(i), when the T(tausub(i), r, phi) temperature distribution and P(tausub(i)) internal pressure are known. The methods described are used while developing the calculation program for the temperatures and stressed state (FORTRAN, EC-1050). Given are the calculation results obtained using these programs for the processes following the safety system response at the first block of the Bilibinsk NPP and the processes of power regulation in the ''Sever-2'' facility. The comparison of the obtained calculated curves with the experimental data confirms fitness of the proposed calculated scheme for description of the real processes taking place in the drum-separator vessels in the transient regimes. It is emphasized that the given scheme of solution of the equations describing a thermostressed state of the drum-separator vessels can be used while estimating their operation capacity

  18. Lowest vibrational states of 4He3He+: Non-Born-Oppenheimer calculations

    Stanke, Monika; Bubin, Sergiy; Kedziera, Dariusz; Molski, Marcin; Adamowicz, Ludwik

    2007-01-01

    Very accurate quantum mechanical calculations of the first five vibrational states of the 4 He 3 He + molecular ion are reported. The calculations have been performed explicitly including the coupling of the electronic and nuclear motions [i.e., without assuming the Born-Oppenheimer (BO) approximation]. The nonrelativistic non-BO wave functions were used to calculate the α 2 relativistic mass velocity, Darwin, and spin-spin interaction corrections. For the lowest vibrational transition, whose experimental energy is established with high precision, the calculated and the experimental results differ by only 0.16 cm -1

  19. Positron collisions with acetylene calculated using the R-matrix with pseudo-states method

    Zhang Rui; Galiatsatos, Pavlos G; Tennyson, Jonathan, E-mail: j.tennyson@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT (United Kingdom)

    2011-10-14

    Eigenphase sums, total cross sections and differential cross sections are calculated for low-energy collisions of positrons with C{sub 2}H{sub 2}. The calculations demonstrate that the use of appropriate pseudo-state expansions very significantly improves the representation of this process giving both realistic eigenphases and cross sections. Differential cross sections are strongly forward peaked in agreement with the measurements. These calculations are computationally very demanding; even with improved procedures for matrix diagonalization, fully converged calculations are too expensive with current computer resources. Nonetheless, the calculations show clear evidence for the formation of a virtual state but no indication that acetylene actually binds a positron at its equilibrium geometry.

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

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

    2007-01-01

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

  1. Calculation of zero-norm states and reduction od stringy scattering amplitudes

    Lee Jen-Chi

    2005-01-01

    We give a simplified method to generate two types of zero-norm states in the old covariant first quantized (OCFQ) spectrum of open bosonic string. Zero-norm states up to the fourth massive level and general formulas of some zero-norm tensor states at arbitrary mass levels are calculated. On-shell Ward identities generated by zero-norm states and the factor-ization property of stringy vertex operators can then be used to argue that the string-tree scattering amplitudes of the degenerate lower spin propagating states are fixed by those of higher spin propagating states at each fixed mass level. This decoupling phenomenon is, in contrast to Gross's high-energy symmetries, valid to all energies. As examples, we explicitly demonstrate this stringy phenomenon up to fourth massive level (spin-five), which justifies the calculation of two other previous approaches based on the massive worldsheet sigma-model and Witten's string field theory (WSFT). (author)

  2. Configuration mixing calculations with basis states obtained from constrained variational methods

    Miller, H.G.; Schroeder, H.P.

    1982-01-01

    Configuration mixing calculations have been performed in 20 Ne using basis states which are energetically the lowest-lying solutions of the constrained Hartree-Fock equations with an angular momentum constraint of the form 2 > = J(J + 1), For J = 6, very good agreement with the lower-lying 6 + states in an exact eigenvalue spectrum has been obtained with relatively few PAV-K mixed CHF basis states. (orig.)

  3. Calculation of propellant gas pressure by simple extended corresponding state principle

    Bin Xu; San-jiu Ying; Xin Liao

    2016-01-01

    The virial equation can well describe gas state at high temperature and pressure, but the difficulties in virial coefficient calculation limit the use of virial equation. Simple extended corresponding state principle (SE-CSP) is introduced in virial equation. Based on a corresponding state equation, including three characteristic parameters, an extended parameter is introduced to describe the second virial coefficient expressions of main products of propellant gas. The modified SE-CSP second ...

  4. Correlation functions for fully or partially state-resolved reactive scattering calculations

    Manthe, Uwe; Welsch, Ralph

    2014-01-01

    Flux correlation functions and the quantum transition state concept are important tools for the accurate description of polyatomic reaction processes. Combined with the multi-configurational time-dependent Hartree approach, they facilitate rigorous full-dimensional calculations of cumulative and initial-state selected reaction probabilities for six atom reactions. In recent work [R. Welsch, F. Huarte-Larrañaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)], an approach which allows one to calculate also state-to-state reaction probabilities within the quantum transition state concept has been introduced. This article presents further developments. Alternative generalized flux correlation functions are introduced and discussed. Equations for the calculation of fully state-resolved differential cross section using arbitrary definitions of the body fixed frame are derived. An approach for the efficient calculation of partially state-resolved observables as a function of the collision energy is introduced. Finally, numerical test studying the D + H 2 reaction illustrate important aspects of the formalism

  5. Calculation of propellant gas pressure by simple extended corresponding state principle

    Bin Xu

    2016-04-01

    Full Text Available The virial equation can well describe gas state at high temperature and pressure, but the difficulties in virial coefficient calculation limit the use of virial equation. Simple extended corresponding state principle (SE-CSP is introduced in virial equation. Based on a corresponding state equation, including three characteristic parameters, an extended parameter is introduced to describe the second virial coefficient expressions of main products of propellant gas. The modified SE-CSP second virial coefficient expression was extrapolated based on the virial coefficients experimental temperature, and the second virial coefficients obtained are in good agreement with the experimental data at a low temperature and the theoretical values at high temperature. The maximum pressure in the closed bomb test was calculated with modified SE-CSP virial coefficient expressions with the calculated error of less than 2%, and the error was smaller than the result calculated with the reported values under the same calculation conditions. The modified SE-CSP virial coefficient expression provides a convenient and efficient method for practical virial coefficient calculation without resorting to complicated molecular model design and integral calculation.

  6. Simple renormalization group method for calculating geometrical and other equations of states

    Tsallis, C.; Schwaccheim, G.; Coniglio, A.

    1984-01-01

    A real space renormalization group procedure to calculate geometrical and thermal equations of states for the entire range of values of the external parameters is described. Its use is as simple as a Mean Field Approximation; however, it yields non trivial results and can be systematically improved. Such a procedure is illustrated by calculating, for all bond concentrations, the site mass density for the complete and the backbone percolating infinite clusters in square lattice: the results are quite satisfactory. (Author) [pt

  7. Variational Calculation for the Equation of State of Hot Asymmetric Nuclear Matter

    Togashi, Hajime; Kanzawa, Hiroaki; Takano, Masatoshi

    2010-01-01

    We calculate the equation of state (EOS) of asymmetric nuclear matter at finite temperatures with the cluster variational method based on the realistic nuclear Hamiltonian composed of the AV18 and UIX nuclear potentials. The free energy is calculated with an extension of the variational method proposed by Schmidt and Pandharipande. The obtained thermodynamic quantities such as entropy, internal energy, pressure and chemical potential derived from the free energy are reasonable. It is also found that the present variational calculation is self-consistent. These thermodynamic quantities are essential ingredients in our project for constructing a new nuclear EOS applicable to supernova simulations.

  8. Calculation of the phonon density of states and related thermodynamic properties for trigonal selenium

    Hansen, Flemming Yssing; Alldredge, G. P.; McMurry, H. L.

    1983-01-01

    The phonon density of states for trigonal selenium has been calculated on the basis of a short range force model giving good overall agreement with experimental room temperature phonon dispersion data. A qualitative comparison with an experimental determination of the phonon density of states shows...... similarities in the gross features, but the experimental data lacks many of the finer details shown by the theoretical results due to resolution effects. The lattice dynamical contribution to the heat capacity CV is calculated and is found to be in good agreement with experimental determinations of Cp after...

  9. The influence of the beam charge state on the analytical calculation of RBS and ERDA spectra

    Barradas, Nuno P., E-mail: nunoni@ctn.ist.utl.pt [Centro de Ciências e Tecnologias Nucleares, Instituto Superior Técnico, Universidade de Lisboa, E.N. 10 ao km 139,7, 2695-066 Bobadela LRS (Portugal); Kosmata, Marcel [Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstraße 400, 01328 Dresden (Germany); Globalfoundries, Wilschdorfer Landstraße 101, 01109 Dresden (Germany); Hanf, Daniel; Munnik, Frans [Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstraße 400, 01328 Dresden (Germany)

    2016-03-15

    Analytical codes dedicated to the analysis of Ion Beam Analysis data rely on the accuracy of both the calculations and of basic data such as scattering cross sections and stopping powers. So far, the effect of the beam charge state of the incoming beam has been disregard by general purpose analytical codes such as NDF. In fact, the codes implicitly assume that the beam always has the equilibrium charge state distribution, by using tabulated stopping power values e.g. from SRIM, which are in principle valid for the effective charge state. The dependence of the stopping power with the changing charge state distribution is ignored. This assumption is reasonable in most cases, but for high resolution studies the actual change of the charge state distribution from the initial beam charge state towards equilibrium as it enters and traverses the sample must be taken into account, as it influences the shape of the observed data. In this work, we present an analytical calculation, implemented in NDF, that takes this effect into account. For elastic recoil detection analysis (ERDA), the changing charge state distribution of the recoils can also be taken into account. We apply the calculation to the analysis of experimental high depth resolution ERDA data for various oxide layers collected using a magnetic spectrometer.

  10. Low-Lying Electronic States of AlZn Calculated by MRCI+Q Method

    Zhang, Shudong; Wang, Mingxu; Wang, Zifan; Hu, Kun; Dong, Jingping

    2017-07-01

    Some low-lying electronic states of AlZn have been studied by the ab initio calculation method of multireference configuration interaction (MRCI). The complete potential energy curves (PECs) of the three lowest doublet states (X2Π, A2Σ+, and B2Π) and the two lowest quartet states (a4Σ- and b4Π) are computed in the range of R = 0.1-0.9 nm and these states are correlated to three dissociation limits, X2Π and A2Σ+ to Zn(4s2,1S) + Al(3s23p1,2P), a4Σ- and b4Π to Zn(4s2,1S) + Al(3s13p2,4P), and B2Π to Zn(4s14p1,3P) + Al(3s23p1,2P). The calculated PECs indicate that the A2Σ+ state has a very shallow potential well and the other states show significant binding-state characteristics. The equilibrium internuclear distances Re, dissociation energies De, and term energies Te for the electronic excited states were obtained. All the possible vibrational levels, rotational constants, and spectral constants for the four bound states were computed by solving the radial Schrödinger equation of nuclear motion with the Level8.0 program provided by Le Roy.

  11. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    Cao, Jun; Xie, Zhi-Zhong; Yu, Xiaodong

    2016-01-01

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S_2 state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the O−C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2−5 bond formation. The azirine and bicyclic intermediates in the S_0 state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T_1 state have been proposed for these phototranspositions.

  12. Learning Approach on the Ground State Energy Calculation of Helium Atom

    Shah, Syed Naseem Hussain

    2010-01-01

    This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function.The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.

  13. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    Cao, Jun [Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Education University, Guiyang, Guizhou 550018 (China); Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, Guiyang 550018 (China); Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China); Xie, Zhi-Zhong [Department of Chemistry, School of Chemistry, Chemical Engineering and Life Sciences, Wuhan University of Technology, Wuhan 430070 (China); Yu, Xiaodong, E-mail: yuxdhy@163.com [Department of Architecture and Chemical Engineering, Tangshan Polytechnic College, Tangshan 063020 (China)

    2016-08-02

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S{sub 2} state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the O−C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2−5 bond formation. The azirine and bicyclic intermediates in the S{sub 0} state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T{sub 1} state have been proposed for these phototranspositions.

  14. Multi-Center Electronic Structure Calculations for Plasma Equation of State

    Wilson, B G; Johnson, D D; Alam, A

    2010-12-14

    We report on an approach for computing electronic structure utilizing solid-state multi-center scattering techniques, but generalized to finite temperatures to model plasmas. This approach has the advantage of handling mixtures at a fundamental level without the imposition of ad hoc continuum lowering models, and incorporates bonding and charge exchange, as well as multi-center effects in the calculation of the continuum density of states.

  15. Relationship between atomically related core levels and ground state properties of solids: first-principles calculations

    Vackář, Jiří; Šipr, Ondřej; Šimůnek, Antonín

    2008-01-01

    Roč. 77, č. 4 (2008), 045112/1-045112/6 ISSN 1098-0121 R&D Projects: GA AV ČR IAA100100514; GA AV ČR(CZ) IAA100100637 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z10100521 Keywords : core levels * ab-initio calculations * electronic states * ground state properties Subject RIV: BE - Theoretical Physics Impact factor: 3.322, year: 2008

  16. Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

    Khvostenko, O.G.

    2014-01-01

    Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy

  17. Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

    Khvostenko, O.G., E-mail: khv@mail.ru

    2014-08-15

    Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy.

  18. Hubbard U calculations for gap states in dilute magnetic semiconductors.

    Fukushima, T; Katayama-Yoshida, H; Sato, K; Bihlmayer, G; Mavropoulos, P; Bauer, D S G; Zeller, R; Dederichs, P H

    2014-07-09

    On the basis of constrained density functional theory, we present ab initio calculations for the Hubbard U parameter of transition metal impurities in dilute magnetic semiconductors, choosing Mn in GaN as an example. The calculations are performed by two methods: (i) the Korringa-Kohn-Rostoker (KKR) Green function method for a single Mn impurity in GaN and (ii) the full-potential linearized augmented plane-wave (FLAPW) method for a large supercell of GaN with a single Mn impurity in each cell. By changing the occupancy of the majority t2 gap state of Mn, we determine the U parameter either from the total energy differences E(N + 1) and E(N - 1) of the (N ± 1)-electron excited states with respect to the ground state energy E(N), or by using the single-particle energies for n(0) ± 1/2 occupancies around the charge-neutral occupancy n0 (Janak's transition state model). The two methods give nearly identical results. Moreover the values calculated by the supercell method agree quite well with the Green function values. We point out an important difference between the 'global' U parameter calculated using Janak's theorem and the 'local' U of the Hubbard model.

  19. Accurate calculation of the geometric measure of entanglement for multipartite quantum states

    Teng, Peiyuan

    2017-07-01

    This article proposes an efficient way of calculating the geometric measure of entanglement using tensor decomposition methods. The connection between these two concepts is explored using the tensor representation of the wavefunction. Numerical examples are benchmarked and compared. Furthermore, we search for highly entangled qubit states to show the applicability of this method.

  20. Description of a stable scheme for steady-state coupled Monte Carlo–thermal–hydraulic calculations

    Dufek, Jan; Eduard Hoogenboom, J.

    2014-01-01

    Highlights: • A stable coupling scheme for steady-state MC–TH calculations is described. • The coupling scheme is based on the stochastic approximation method. • The neutron flux (or power) distribution is relaxed using a variable step-size. - Abstract: We provide a detailed description of a numerically stable and efficient coupling scheme for steady-state Monte Carlo neutronic calculations with thermal–hydraulic feedback. While we have previously derived and published the stochastic approximation based method for coupling the Monte Carlo criticality and thermal–hydraulic calculations, its possible implementation has not been described in a step-by-step manner. As the simple description of the coupling scheme was repeatedly requested from us, we have decided to make it available via this note

  1. Isothermal Multiphase Flash Calculations with the PC-SAFT Equation of State

    Justo-Garcia, Daimler N.; Garcia-Sanchez, Fernando; Romero-Martinez, Ascencion

    2008-01-01

    A computational approach for isothermal multiphase flash calculations with the PC-SAFT (Perturbed-Chain Statistical Associating Fluid Theory) equation of state is presented. In the framework of the study of fluid phase equilibria of multicomponent systems, the general multiphase problem is the single most important calculation which consists of finding the correct number and types of phases and their corresponding equilibrium compositions such that the Gibbs energy of the system is a minimum. For solving this problem, the system Gibbs energy was minimized using a rigorous method for thermodynamic stability analysis to find the most stable state of the system. The efficiency and reliability of the approach to predict and calculate complex phase equilibria are illustrated by solving three typical problems encountered in the petroleum industry

  2. State-selective multireference coupled-cluster theory: In pursuit of property calculation

    Ghose, K.B.; Piecuch, P.; Pal, S.; Adamowicz, L.

    1996-01-01

    In this work, we examine the efficiency of the recently developed [P. Piecuch et al., J. Chem. Phys. 99, 6732 (1993)] state-selective (SS) multi-reference (MR) coupled-cluster (CC) method for calculation of molecular properties. In our earlier papers, we demonstrated that the SSMRCC method with inclusion of single, double, and internal and semi-internal triple excitations [SSCCSD(T) approach] is capable of providing an accurate description of the ground-state potential energy surfaces. In this paper, we present the dipole moment and polarizability values of the HF molecule at equilibrium and stretched geometries calculated using finite field technique and SSCCSD(T) ansatz. The calculations use double zeta quality basis sets with and without polarization functions. Molecular orbital basis sets include both relaxed and nonrelaxed orbitals. copyright 1996 American Institute of Physics

  3. Self-interaction corrected density functional calculations of molecular Rydberg states

    Gudmundsdóttir, Hildur; Zhang, Yao; Weber, Peter M.; Jónsson, Hannes

    2013-01-01

    A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method where an electron is removed from the highest occupied orbital and placed in the Rydberg orbital. Results are presented for the first few Rydberg states of NH 3 , H 2 O, H 2 CO, C 2 H 4 , and N(CH 3 ) 3 . The mean absolute error in the energy of the 33 molecular Rydberg states presented here is 0.18 eV. The orbitals are represented on a real space grid, avoiding the dependence on diffuse atomic basis sets. As in standard density functional theory calculations, the computational effort scales as NM 2 where N is the number of orbitals and M is the number of grid points included in the calculation. Due to the slow scaling of the computational effort with system size and the high level of parallelism in the real space grid approach, the method presented here makes it possible to estimate Rydberg electron binding energy in large molecules

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

    Halverson, Thomas; Poirier, Bill

    2015-03-01

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

  5. Molecular-state cross-section calculations for H+Csarrow-right-leftH-+Cs+

    Olson, R.E.; Kimura, M.; Sato, H.

    1984-01-01

    Pseudopotential molecular-structure calculations have been used to obtain the seven lowest 1 Σ and 1 Pi states of CsH. These states and their associated radial and rotational coupling terms have been used to calculate the cross sections for H - +Cs + ion-pair production in H+Cs(6s) and H+Cs((6p) collisions at energies from 0.1 to 10 keV. The ion-ion mutual neutralization cross section, H - +Cs + →H+Cs, is also presented. The cross-section calculations were done with the perturbed-stationary-state method, modified to include two-electron translation factors. The ion-pair production cross section for ground-state reactants is in good agreement with experiment; collisions of H with excited Cs((6p) show an order-of-magnitude enhancement of the ion-pair production cross section at 100 eV. The ion-ion mutual neutralization cross section is found to be large, attaining a value of 1.3 x 10 -14 cm 2 at 0.1 keV

  6. The categorisation of dysthymic disorder: Can its constituents be meaningfully apportioned?

    Rhebergen, D.; Graham, R.; Hadzi-Pavlovic, D.; Stek, M.L.; Friend, P.; Barrett, M.; Parker, G.

    2012-01-01

    Background: Since its introduction in DSM-III, the validity of dysthymia has been debated. Our objective is to further examine the concept of dysthymia in an outpatient sample, and explore whether its constituents can be meaningfully apportioned. Methods: 318 patients attending the Black Dog

  7. Coupled MCNP - SAS-SFR calculations for sodium fast reactor core at steady-state - 15460

    Ponomarev, A.; Travleev, A.; Pfrang, W.; Sanchez, V.

    2015-01-01

    The prediction of core parameters at steady state is the first step when studying core accident transient behaviour. At this step thermal hydraulics (TH) and core geometry parameters are calculated corresponding to initial operating conditions. In this study we present the coupling of the SAS-SFR code to the Monte-Carlo neutron transport code MCNP at steady state together with application to the European Sodium Fast Reactor (ESFR). The SAS-SFR code employs a multi-channel core representation where each channel represents subassemblies with similar power, thermal-hydraulics and pin mechanics conditions. For every axial node of every channel the individual geometry and material compositions parameters are calculated in accord with power and cooling conditions. This requires supplying the SAS-SFR-code with nodal power values which should be calculated by neutron physics code with given realistic core parameters. In the conventional approach the neutron physics model employs some core averaged TH and geometry data (fuel temperature, coolant density, core axial and radial expansion). In this study we organize a new approach coupling the MCNP neutron physics models and the SAS-SFR models, so that calculations of power can be improved by using distributed core parameters (TH and geometry) taken from SAS-SFR. The MCNP code is capable to describe cores with distributed TH parameters and even to model non-uniform axial expansion of fuel subassemblies. In this way, core TH and geometrical data calculated by SAS-SFR are taken into account accurately in the neutronics model. The coupling implementation is done by data exchange between two codes with help of processing routines managed by driver routine. Currently it is model-specific and realized for the ESFR 'Reference Oxide' core. The Beginning-Of-Life core state is considered with 10 channel representation for fuel subassemblies. For this model several sets of coupled calculations are performed, in which different

  8. Calculations of antiproton-nucleus quasi-bound states using the Paris N bar N potential

    Hrtánková, Jaroslava; Mareš, Jiří

    2018-01-01

    An optical potential constructed using the p bar N scattering amplitudes derived from the 2009 version of the Paris N bar N potential is applied in calculations of p bar quasi-bound states in selected nuclei across the periodic table. A proper self-consistent procedure for treating energy dependence of the amplitudes in a nucleus appears crucial for evaluating p bar binding energies and widths. Particular attention is paid to the role of P-wave amplitudes. While the P-wave potential nearly does not affect calculated p bar binding energies, it reduces considerably the corresponding widths. The Paris S-wave potential supplemented by a phenomenological P-wave term yields in dynamical calculations p bar binding energies Bpbar ≈ 200 MeV and widths Γpbar ∼ 200- 230 MeV, which is very close to the values obtained within the RMF model consistent with p bar -atom data.

  9. Approximate treatment of semicore states in GW calculations with application to Au clusters.

    Xian, Jiawei; Baroni, Stefano; Umari, P

    2014-03-28

    We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G0W0 level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au20 and Au32, that would be otherwise very difficult to deal with.

  10. Approximate treatment of semicore states in GW calculations with application to Au clusters

    Xian, Jiawei [SISSA – Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste (Italy); Baroni, Stefano [SISSA – Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste (Italy); CNR-IOM Democritos, Theory-Elettra group, Trieste (Italy); Umari, P., E-mail: paolo.umari@unipd.it [CNR-IOM Democritos, Theory-Elettra group, Trieste (Italy); Dipartimento di Fisica e Astronomia, Università di Padova, Via Marzolo 8, I-35131 Padova (Italy)

    2014-03-28

    We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G{sub 0}W{sub 0} level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au{sub 20} and Au{sub 32}, that would be otherwise very difficult to deal with.

  11. Approximate treatment of semicore states in GW calculations with application to Au clusters

    Xian, Jiawei; Baroni, Stefano; Umari, P.

    2014-01-01

    We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G 0 W 0 level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au 20 and Au 32 , that would be otherwise very difficult to deal with

  12. ATC calculation with steady-state security constraints using Benders decomposition

    Shaaban, M.; Yan, Z.; Ni, Y.; Wu, F.; Li, W.; Liu, H.

    2003-01-01

    Available transfer capability (ATC) is an important indicator of the usable amount of transmission capacity accessible by assorted parties for commercial trading, ATC calculation is nontrivial when steady-state security constraints are included. In hie paper, Benders decomposition method is proposed to partition the AC problem with steady-state security constraints into a base case master problem and a series of subproblems relevant to various contingencies to include their impacts on ATC. The mathematical model is formulated and the two solution schemes are presented. Computer testing on the 4-bus system and IEEE 30-bus system shows the effectiveness of the proposed method and the solution schemes. (Author)

  13. CALCULATION OF LAND VALUE ON STATE FOREST ENTERPRISES BY USING FAUSTMANN FORMULA

    Atakan Öztürk

    2000-04-01

    Full Text Available The land that is one of the asset items of the forest enterprises is both an establishment space, and source and depots of raw materials for forest enterprises. Land value is second following the growing stock in fixed and total capital items. The land value helps to determine the forest value, the total capital and the economic performance on forest enterprises. This study proposes and applies a method, Faustmann formula, for calculation of the land value. In conclusion, the land value of Artvin State Forest Enterprise and Ardanuç State Forest Enterprise were found as - 1 259 103 TL/ha and 408 194 TL/ha, respectively.

  14. Probability density of tunneled carrier states near heterojunctions calculated numerically by the scattering method.

    Wampler, William R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Myers, Samuel M. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Modine, Normand A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    The energy-dependent probability density of tunneled carrier states for arbitrarily specified longitudinal potential-energy profiles in planar bipolar devices is numerically computed using the scattering method. Results agree accurately with a previous treatment based on solution of the localized eigenvalue problem, where computation times are much greater. These developments enable quantitative treatment of tunneling-assisted recombination in irradiated heterojunction bipolar transistors, where band offsets may enhance the tunneling effect by orders of magnitude. The calculations also reveal the density of non-tunneled carrier states in spatially varying potentials, and thereby test the common approximation of uniform- bulk values for such densities.

  15. Calculation of quasi-stationary states parameters within the algebraic version of the resonating group method

    Okhrimenko, I.P.

    1984-01-01

    The dynamical equations of the algebraic version of the resonating group method are used to determine the positions and the widths of quasi-stationary states or to find the poles of the S-matrix in the fourth quadrant of the K-plane. Concrete calculations are performed by the example of an α-decay of 8 Be. A comparison with the results of the other authors and experiment is made

  16. Thermal Hydraulic Fortran Program for Steady State Calculations of Plate Type Fuel Research Reactors

    Khedr, H.

    2008-01-01

    The safety assessment of Research and Power Reactors is a continuous process over their life and that requires verified and validated codes. Power Reactor codes all over the world are well established and qualified against a real measuring data and qualified experimental facilities. These codes are usually sophisticated, require special skills and consume much more running time. On the other hand, most of the Research Reactor codes still requiring more data for validation and qualification. Therefore it is benefit for a regulatory body and the companies working in the area of Research Reactor assessment and design to have their own program that give them a quick judgment. The present paper introduces a simple one dimensional Fortran program called THDSN for steady state best estimate Thermal Hydraulic (TH) calculations of plate type fuel RRs. Beside calculating the fuel and coolant temperature distribution and pressure gradient in an average and hot channel the program calculates the safety limits and margins against the critical phenomena encountered in RR such as the burnout heat flux and the onset of flow instability. Well known TH correlations for calculating the safety parameters are used. THDSN program is verified by comparing its results for 2 and 10 MW benchmark reactors with that published in IAEA publications and good agreement is found. Also the program results are compared with those published for other programs such as PARET and TERMIC. An extension for this program is underway to cover the transient TH calculations

  17. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

    2016-06-03

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited -State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited -State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited -state

  18. The calculation of multiquark hadrons by the quark model baryon, meson and multiquark states

    Takeuchi, Sachiko; Takizawa, Makoto; Yasui, Shigehiro

    2011-01-01

    The 1st new hadron summer school related with the new science field, 'the comprehensive research of new hadron states searched by variable flavor number scheme', was held on August 18-20, 2010. This report is one of the 'quark model' lectures. The chapter 1 describes following problems: 1. The background and the significance as a phenomenological theory of the constituent quark model. 2. The introduction of the quark model. 3. The summary of the properties of hadrons in which the quark model can apply to three quarks (qqq) and, one quark and antiquark (q - q) configurations, but is difficult to apply to some configurations. 4. A brief summary of exotic hadrons and recent problems. In chapter 2, the introduction and some exercises of the stochastic variational method are reported as a technique of solving spatial part of multiquark states. In the chapter 3, spins and color parts in multiquark states are calculated. The group theory is applied to calculate the eigenvalues of the Casimir operators of SU(2), SU(3) and SU(6). In the problems of being unable to apply Casimir operators, the direct matrix diagonalization method, m-scheme, is employed for interacting quarks and for the interaction involving quark mass. To find the attractive interaction in tetraquark (QQqq-bar) state is given as an exercise problem. (Y. Kazumata)

  19. Some features of excited states density matrix calculation and their pairing relations in conjugated systems

    Giambiagi, M.S. de; Giambiagi, M.

    1982-01-01

    Direct PPP-type calculations of self-consistent (SC) density matrices for excited states are described and the corresponding 'thawn' molecular orbitals (MO) are discussed. Special attention is addressed to particular solutions arising in conjugated systems of a certain symmetry, and to their chemical implications. The U(2) and U(3) algebras are applied respectively to the 4-electron and 6-electron cases: a natural separation of excited states in different cases follows. A simple approach to the convergence problem for excited states is given. The complementarity relations, an alternative formulation of the pairing theorem valid for heteromolecules and non-alternant systems, allow some fruitful experimental applications. Together with the extended pairing relations shown here, they may help to rationalize general trends. (Author) [pt

  20. Calculations of steady-state and reactivity insertion transients in a research reactor simulating the PWR

    Mladin, Mirea; Mladin, Daniela; Prodea, Ilie

    2010-01-01

    In 2008, IAEA started a Coordinated Research Project for benchmarking the thermalhydraulic and neutronic computer codes for research reactor analysis against the experimental data. In this framework, for the first year of research contract, the Institute for Nuclear Research engaged in steady-state analysis of SPERT-III reactor and also in the simulation of the reactivity insertion tests performed in this reactor during mid sixties. In the first part, the paper describes a Monte Carlo input model of the oxide core selected for investigation and the results of the steady-state neutronic calculations with respect to hot and cold core reactivity excess and control rods worth. Also, prompt neutron life and reactivity feed-back coefficients were examined. These results were compared with the data provided in the reactor specification document concerning neutronic design calculated data. The second part of the paper is dedicated to calculation of the reactivity insertion transients with RELAP5 and CATHARE2 thermalhydraulic codes, both including point reactor kinetics models, and to comparison with experimental data. (authors)

  1. Calculational and experimental approaches to the equation of state of irradiated fuel

    Bober, M.; Breitung, W.; Karow, H.U.; Schumacher, G.

    1977-07-01

    The oxygen potential is an important parameter for the estimation of the vapor pressure of mixed oxide fuel and fission products. Dissolved fission products can have great influence on this potential in hypostoichiometric fuel. Therefore an attempt was made to calculate oxygen potentials of uranium-plutonium mixed oxides which contain fission products using models based on the equilibrium of oxygen defects. Vapor pressures have been calculated applying these data. The results of the calculation with various models differ especially at high temperatures above 4,000 K. Experimental work has been done to determine the vapor pressure of oxide fuel material at temperatures between 3,000 K and 5,000 K using laser beam heating. A measuring technique and a detailed evaluation model of laser evaporation measurements have been developed. The evaluation model describes the complex phenomena occurring during surface evaporation of liquid oxide fuel. Vapor pressure measurements with UO 2 have been carried out in the temperature region up to 4,500 K. With thermodynamic calculations the required equilibrium vapor pressures (EOS) can be derived from the vapor pressures measured. The caloric equation-of-state of the liquid-vapor equilibrium of the fuel up to temperatures of 5,000 K has been considered theoretically. (orig.) [de

  2. Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories

    Nakatsuji, H.

    1979-01-01

    The SAC and SAC CI theories are formulated for actual calculations of singlet ground states and their excited states of arbitrary spin multiplicity. Approximations are considered for the variational methods since time-consuming terms are involved. The results of test calculations for singlet states have shown, with much smaller numbers of variables (sizes of the matrices involved), excellent agreement with the full CI and close-to-full CI results. This shows the utility of the SAC theory for ground states and especially of the SAC CI theory for excited states, since the slow convergence of the CI theory is much more critical for excited states than for ground states. (Auth.)

  3. Ab initio calculations of torsionally mediated hyperfine splittings in E states of acetaldehyde

    Xu, Li-Hong; Reid, E. M.; Guislain, B.; Hougen, J. T.; Alekseev, E. A.; Krapivin, I.

    2017-12-01

    Quantum chemistry packages can be used to predict with reasonable accuracy spin-rotation hyperfine interaction constants for methanol, which contains one methyl-top internal rotor. In this work we use one of these packages to calculate components of the spin-rotation interaction tensor for acetaldehyde. We then use torsion-rotation wavefunctions obtained from a fit to the acetaldehyde torsion-rotation spectrum to calculate the expected magnitude of hyperfine splittings analogous to those observed at relatively high J values in the E symmetry states of methanol. We find that theory does indeed predict doublet splittings at moderate J values in the acetaldehyde torsion-rotation spectrum, which closely resemble those seen in methanol, but that the factor of three decrease in hyperfine spin-rotation constants compared to methanol puts the largest of the acetaldehyde splittings a factor of two below presently available Lamb-dip resolution.

  4. Calculation of the thermal and hydraulic states in rod cluster cores of light-water reactors

    Teichel, H.

    1977-01-01

    For calculating the three-dimensional steady distribution of the thermal and hydraulic states in rod cluster cores of light-water reactors, the subchannel analysis programs COLA 1 and COLA 2 have been developed. Both programs contain a multitude of competing empirical correlations which may be used by choice. The programs COLA 1 and COLA 2 differ in the calculation method and in the treatment of the boundary condition 'equal pressure at the end of all cooling channels' governing the problem. All parts of the programs are identical. By means of recomputed experiments statements on the accuracy of the results to be expected can be made. In addition, the different suitability of both programs for different experimental conditions are shown. (orig.) [de

  5. Calculation of the atomic states energies in the Thomas - Fermi approximation

    S. N. Fedotkin

    2017-12-01

    Full Text Available A method for calculating the energies of levels for many-electron neutral atoms is proposed. In this case, in addition to the Coulomb field of the nucleus, an important contribution to the energy is connected with the interaction between the electrons. This interaction is taken into account approximately by perturbation theory in the framework of the Thomas - Fermi statistical model. Using the Taytz approximation for the mean potential the analytical expressions for the energies of s-states are obtained with principal quantum numbers n = 1, 2, 3, 4. The energies are calculated for the nuclear charges in the interval 1 < Z ≤ 100. A good agreement with the experimental values of the energies was obtained.

  6. Microscopic equation of state calculations: 1. Nuclear matter. 2. Liquid helium 3

    Heyer, J.P.

    1989-01-01

    A new method for calculating the equation of state of extended Fermi systems is proposed and applied to nuclear matter and liquid 3 He. New techniques are developed for summing up the particle-particle (pp) and particle-hole (ph) ring diagrams to all orders in the calculation of the ground state shift ΔE 0 for many-body systems. Analytic expressions for ΔE pp P 0 , the contribution from all of the pp ring diagrams to ΔE 0 , and ΔE ph 0 , the corresponding contribution from all of the ph ring diagrams, have been obtained. It has been shown that the pp ring diagram sum may be written as an integral over frequency, involving the particle-particle Green's function. A similar integral expression is derived for the ph ring diagram sum. Two methods are developed for carrying out the frequency integrations, namely the multipole and transition amplitude methods. These methods have been tested on an exactly-solvable many-fermion model, a modified Lipkin model, and compared. The author has studied the instability of nuclear matter at both zero and finite temperature within the pp ring diagram framework. He has found using the Gogny D1 effective nucleon-nucleon interaction, complex eigenvalues of an RPA-type secular equation are obtained in a well-defined temperature-density region. When complex eigenvalues occur, the thermodynamic potential becomes complex. The possible connection between the occurrence of complex eigenvalues and liquid-gas phase separation is discussed. The pp ring diagrams are also found to lower the compression modulus of nuclear matter. Lastly, the pp ring diagram method is applied to the calculation of the ground state energy of normal and spin-polarized liquid 3 He. We have found a binding energy per particle (BE/A) of 1.45 degree K and 1.79 degree K for the normal and spin-polarized systems, respectively

  7. A reduction method for phase equilibrium calculations with cubic equations of state

    D. V. Nichita

    2006-09-01

    Full Text Available In this work we propose a new reduction method for phase equilibrium calculations using a general form of cubic equations of state (CEOS. The energy term in the CEOS is a quadratic form, which is diagonalized by applying a linear transformation. The number of the reduction parameters is related to the rank of the matrix C with elements (1-Cij, where Cij denotes the binary interaction parameters (BIPs. The dimensionality of the problem depends only on the number of reduction parameters, and is independent of the number of components in the mixture.

  8. The superflow state of 3He-B at a diffusive wall. Quasiclassical calculations

    Kopnin, N.B.; Soininen, P.I.

    1992-01-01

    The authors report first computations considering effects of a rough wall on the counterflow state in superfluid 3 He-B for high flow velocities. Using the quasiclassical Green's-function formalism supplemented by the boundary conditions for a diffusive wall, they calculate the order-parameter field and the supercurrent near a container wall for various pressures and temperatures. One of the results is that the current density at the wall as a function of the flow has a maximum at the velocity which is about half of the pair breaking velocity

  9. Quasiclassical calculation of the quasiparticle thermal conductivity in a mixed state

    Adachi, Hiroto; Miranovic, Predrag; Ichioka, Masanori; Machida, Kazushige

    2007-01-01

    We report the result of calculation of the quasiparticle thermal conductivity κ xx (∇T orthogonal B) in the vortex state of a two-dimensional superconductor. We compute κ xx for both s-wave and d-wave superconductors, taking account of the spatial dependence of normal Green's function g, which is neglected in the previous studies using the Brandt-Pesch-Tewordt (BPT) method. Our results indicate that κ xx based on the BPT method is slightly underestimated due to its incoherent spatial averaging procedure

  10. Variational calculations in gauge theories with approximate projection on gauge invariant states

    Heinemann, C.; Martin, C.; Vautherin, D.; Iancu, E.

    1999-01-01

    Variational calculations using Gaussian wave functionals combined with an approximate projection on gauge invariant states are presented. The minimization with respect to the kernel and center of the Gaussian leads to a gap type equation which is free of the difficulties generally encountered with negative modes. We show that the divergences in the expectation value of the energy density are only logarithmic and can be removed by a renormalization of the coupling constant. The renormalized energy density has a minimum which corresponds to a vanishing background magnetic field. We obtain an estimate for the gluon condensate. (authors)

  11. Calculation of a steam generating tube stressed state under temperature oscillations in burnout zone

    Vorob'ev, V.A.; Loshchinin, V.M.; Remizov, O.V.

    1982-01-01

    The technique for evaluating the steam generating tube stressed state under the wall temperature oscillations in the burnout zone is described. The technique is based on analytical solutions for transfer functions connecting the amplitude of surface temperature oscillation with the amplitude and frequency of heat transfer coefficient oscillation and amplitude of thermoelastic stress oscillation with that of temperature oscillation. The results of calculations according to considered technique are compared with that of the problem numerical solution. The conclusion is made that the technique under consideration may be applied for evaluation of steam generator evaporating tube lifetime [ru

  12. Finite-size calculations of FQHE states at filling ν = 1/2

    Fano, G.

    1987-01-01

    The results of numerical calculations, performed in the spherical geometry, of FQHE states of N ≤ 12 electrons on the lowest Landau level at filling ν = 1/2, are presented. The extrapolated value for the energy per particle is -0.469±0.005, in the usual units e 2 /a 0 . Densities and pair correlation functions of the ground states are computed. The pair correlation are 'Wigner-crystal-like', with maxima corresponding to regular polyhedra. For N=4, 8 and 10 it is found that the system presents a broken rotational invariance which generalizes the broken particle-hole symmetry already known in different gauges. Quasi-particles, quasi-holes and the 'exciton' spectrum are computed, and some microscopic wave functions are examined. The quasi-particles and the quasi-holes are not localized; this suggests a possible 'deformability' of the system

  13. Comparison of Steady-State SVC Models in Load Flow Calculations

    Chen, Peiyuan; Chen, Zhe; Bak-Jensen, Birgitte

    2008-01-01

    This paper compares in a load flow calculation three existing steady-state models of static var compensator (SVC), i.e. the generator-fixed susceptance model, the total susceptance model and the firing angle model. The comparison is made in terms of the voltage at the SVC regulated bus, equivalent...... SVC susceptance at the fundamental frequency and the load flow convergence rate both when SVC is operating within and on the limits. The latter two models give inaccurate results of the equivalent SVC susceptance as compared to the generator model due to the assumption of constant voltage when the SVC...... is operating within the limits. This may underestimate or overestimate the SVC regulating capability. Two modified models are proposed to improve the SVC regulated voltage according to its steady-state characteristic. The simulation results of the two modified models show the improved accuracy...

  14. Weather data for simplified energy calculation methods. Volume IV. United States: WYEC data

    Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.

    1984-08-01

    The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 23 cities using Weather Year for Energy Calculations (WYEC) source weather data. Considerable overlap is present in cities (21) covered by both the TRY and WYEC data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.

  15. A Gaussian quadrature method for total energy analysis in electronic state calculations

    Fukushima, Kimichika

    This article reports studies by Fukushima and coworkers since 1980 concerning their highly accurate numerical integral method using Gaussian quadratures to evaluate the total energy in electronic state calculations. Gauss-Legendre and Gauss-Laguerre quadratures were used for integrals in the finite and infinite regions, respectively. Our previous article showed that, for diatomic molecules such as CO and FeO, elliptic coordinates efficiently achieved high numerical integral accuracy even with a numerical basis set including transition metal atomic orbitals. This article will generalize straightforward details for multiatomic systems with direct integrals in each decomposed elliptic coordinate determined from the nuclear positions of picked-up atom pairs. Sample calculations were performed for the molecules O3 and H2O. This article will also try to present, in another coordinate, a numerical integral by partially using the Becke's decomposition published in 1988, but without the Becke's fuzzy cell generated by the polynomials of internuclear distance between the pair atoms. Instead, simple nuclear weights comprising exponential functions around nuclei are used. The one-center integral is performed with a Gaussian quadrature pack in a spherical coordinate, included in the author's original program in around 1980. As for this decomposition into one-center integrals, sample calculations are carried out for Li2.

  16. Calculations of the electronic density of states and conductivity consistent with the generalized optical theorem

    Oosten, A.B. van; Geertsma, W.

    1985-01-01

    In order to study density of states (DOS) effects on the resistivity of liquid metals and alloys we derive a set of integral equations for these quantities so that this set satisfies the generalized optical theorem. The DOS is calculated up to second order in the scattering potential using renormalized propagators. The theory is applicable to weak scattering systems, for example, alkali and alkaline earth metals and, for example, to Li-Pb alloys for compositions where the mean free path is much larger that the average interatomic distance. From our numerical results we conclude that the Ziman equation for the resistivity should be multiplied by g 2 =N 2 (Esub(F))/N 2 sub(O)(Esub(F)) where N(Esub(F)) is the DOS at the Fermi level as calculated in our model and Nsub(O)(Esub(F)) is the free electron DOS. This solves the long standing problem of whether or not one should correct the Ziman equation by an effective mass correction. Our model is only valid for alloys consisting of atoms with a small difference in electronegativity. This is clearly shown in the results for the liquid Li-Pb system. Some of the existing resistivity theories for weak and intermediate scattering are examined in the light of our calculations. (author)

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

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

    2016-08-01

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

  18. [Probabilistic calculations of biomolecule charge states that generate mass spectra of multiply charged ions].

    Raznikova, M O; Raznikov, V V

    2015-01-01

    In this work, information relating to charge states of biomolecule ions in solution obtained using the electrospray ionization mass spectrometry of different biopolymers is analyzed. The data analyses have mainly been carried out by solving an inverse problem of calculating the probabilities of retention of protons and other charge carriers by ionogenic groups of biomolecules with known primary structures. The approach is a new one and has no known to us analogues. A program titled "Decomposition" was developed and used to analyze the charge distribution of ions of native and denatured cytochrome c mass spectra. The possibility of splitting of the charge-state distribution of albumin into normal components, which likely corresponds to various conformational states of the biomolecule, has been demonstrated. The applicability criterion for using previously described method of decomposition of multidimensional charge-state distributions with two charge carriers, e.g., a proton and a sodium ion, to characterize the spatial structure of biopolymers in solution has been formulated. In contrast to known mass-spectrometric approaches, this method does not require the use of enzymatic hydrolysis or collision-induced dissociation of the biopolymers.

  19. Gyromagnetic ratios of excited states in 198Pt; measurements and interacting boson approximation model calculations

    Stuchbery, A. E.; Ryan, C. G.; Bolotin, H. H.; Morrison, I.; Sie, S. H.

    1981-07-01

    The enhanced transient hyperfine field manifest at the nuclei of swiftly recoiling ions traversing magnetized ferromagnetic materials was utilized to measure the gyromagnetic ratios of the 2 +1, 2 +2 and 4 +1 states in 198Pt by the thin-foil technique. The states of interest were populated by Coulomb excitation using a beam of 220 MeV 58Ni ions. The results obtained were: g(2 +1) = 0.324 ± 0.026; g(2 +2) = 0.34 ± 0.06; g(4 +1) = 0.34 ± 0.06. In addition, these measurements served to discriminate between the otherwise essentially equally probable values previously reported for the E2/M1 ratio of the 2 +2 → 2 +1 transition in 198Pt. We also performed interacting boson approximation (IBA) model-based calculations in the O(6) limit symmetry, with and without inclusion of a small degree of symmetry breaking, and employed the M1 operator in both first- and second-order to obtain M1 selection rules and to calculate gyromagnetic ratios of levels. When O(6) symmetry is broken, there is a predicted departure from constancy of the g-factors which provides a good test of the nuclear wave function. Evaluative comparisons are made between these experimental and predicted g-factors.

  20. Weather data for simplified energy calculation methods. Volume II. Middle United States: TRY data

    Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.

    1984-08-01

    The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 22 cities in the continental United States using Test Reference Year (TRY) source weather data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.

  1. Calculation of the local optical density of states in absorbing and gain media

    Di Stefano, O; Fina, N; Savasta, S; Girlanda, R; Pieruccini, M

    2010-01-01

    The local optical density of states plays a key role in a wide range of phenomena. Near to structures displaying optical absorption or gain, the definition of the photonic local density of states needs to be revised. In this case two operative different definitions can be adopted to characterize photonic structures. The first (ρ A (r, ω)) describes the light intensity at a point r when the material system is illuminated isotropically and corresponds to what can be measured by a near-field microscope. The second (ρ B (r, ω)) gives a measure of vacuum fluctuations and coincides with ρ A (r, ω) in systems with real susceptibility. Scattering calculations in the presence of dielectric and metallic nanostructures show that these two definitions can give rather different results, the difference being proportional to the thermal emission power of the photonic structure. We present a detailed derivation of this result and numerical calculations for nanostructures displaying optical gain. In the presence of amplifying media, ρ B (r, ω) displays regions with negative photon densities, thus failing in describing a power signal. In contrast, ρ A (r, ω), positive definite, properly describes the near-field optical properties of these structures.

  2. Multiple Multidentate Halogen Bonding in Solution, in the Solid State, and in the (Calculated) Gas Phase.

    Jungbauer, Stefan H; Schindler, Severin; Herdtweck, Eberhardt; Keller, Sandro; Huber, Stefan M

    2015-09-21

    The binding properties of neutral halogen-bond donors (XB donors) bearing two multidentate Lewis acidic motifs toward halides were investigated. Employing polyfluorinated and polyiodinated terphenyl and quaterphenyl derivatives as anion receptors, we obtained X-ray crystallographic data of the adducts of three structurally related XB donors with tetraalkylammonium chloride, bromide, and iodide. The stability of these XB complexes in solution was determined by isothermal titration calorimetry (ITC), and the results were compared to X-ray analyses as well as to calculated binding patterns in the gas phase. Density functional theory (DFT) calculations on the gas-phase complexes indicated that the experimentally observed distortion of the XB donors during multiple multidentate binding can be reproduced in 1:1 complexes with halides, whereas adducts with two halides show a symmetric binding pattern in the gas phase that is markedly different from the solid state structures. Overall, this study demonstrates the limitations in the transferability of binding data between solid state, solution, and gas phase in the study of complex multidentate XB donors. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Calculation of parameters of the original state of material radiation damage

    Krasnoshtanov, V.F.; Kevorkyan, Yu.R.; Eremin, Yu.P.; Belousov, G.G.

    1974-01-01

    The program ''Sample'' for evaluating the parameters of the initial state of radiation damage in samples irradiated by neutrons of different energies is described in this paper. Within the framework of this study, a program is elaborated for calculating the spectrum and density of initially knocked-on atoms in cylinder and parallelepiped-shaped samples, as well as in plates of various thickness. The model incorporated into the program is based on the Monte-Carlo method. In considering the neutron-to-atom interaction account is taken of the elastic scattering anisotropy and the process of inelastic scattering. This program is used to study the radiation damage states in iron samples irradiated by neutrons of different energies. A computer handled this program is based on sequential sampling of random values with a predetermined distribution law. The algorithm of the neutron's walk through a medium forms the basis of the ''Sample'' program. This program permits calculating, for a particular sample geometry, the initially knocked-on atom density and spectrum, as well as the density of the displacements due to the monoenergetic neutrons isotropically incident on the sample surface. The program also enables calculation of the static computation error. The block diagram of the ''Sample'' program and its text written in FORTRAN are presented. Also given is the dependence of the displacement density normalized with respect to the unit flux on the neutron energy for a parallelepiped-shaped sample. The neutron flux is determined by the number of collisions. The contribution of various energetic groups of initially knocked-on atoms into the radiation damage of a sample depending on the neutron energy is shown

  4. MODELISATION DU RISQUE DANS LES METHODOLOGIES D'AUDIT : APPORT DES DE LA PSYCHOMETRIE

    Sadok Mansour

    2007-01-01

    International audience; Le thème de la décision en situation d'incertitude a été abordé par les recherches en audit en utilisant des approches normatives et descriptives issues des mathématiques et des Sciences économiques. Nous expliquons l'apport en audit des recherches en psychologie de la décision menées par Kahneman et Tversky.

  5. Ab initio calculation on the low-lying excited states of Si2+ cation including spin–orbit coupling

    Liu, Yanlei; Zhai, Hongsheng; Zhang, Xiaomei; Liu, Yufang

    2013-01-01

    Highlights: • 24 Λ–S states are correlated to the dissociation limit of Si( 3 P g ) + Si + ( 2 P u ) are first reported. • The dissociation energies of the calculated electronic states are predicted in our work. • It is first time that the entire 54 Ω states generated from the 24 Λ–S states have been studied. • PECs of Λ–S and Ω states are depicted with the aid of avoided crossing rule between the same symmetry. - Abstract: Ab initio all-electron relativistic calculations of the low-lying excited states of Si 2 + have been performed at MRCI+Q/AVQZ level. The calculated electronic states, including 12 doublet and 12 quartet Λ–S states, are correlated to the dissociation limit of Si( 3 P g ) + Si + ( 2 P u ). Spin–orbit interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian, which causes the entire 24 Λ–S states to split into 54 Ω states. This is the first time that spin–orbit coupling (SOC) calculation has been performed on Si 2 + . The obtained potential energy curves (PECs) of Λ–S and Ω states are respectively depicted with the aid of the avoided crossing rule between the same symmetry. The spectroscopic constants of the bound Λ–S and Ω states are determined, and excellent agreements with the latest theoretical results are achieved

  6. Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

    Johnsen, Kristinn; Yngvason, Jakob

    1996-01-01

    We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...

  7. Monte Carlo simulations for thermodynamical properties calculations of plasmas at thermodynamical equilibrium. Applications to opacity and equation of state calculations

    Gilles, D.

    2005-01-01

    This report is devoted to illustrate the power of a Monte Carlo (MC) simulation code to study the thermodynamical properties of a plasma, composed of classical point particles at thermodynamical equilibrium. Such simulations can help us to manage successfully the challenge of taking into account 'exactly' all classical correlations between particles due to density effects, unlike analytical or semi-analytical approaches, often restricted to low dense plasmas. MC simulations results allow to cover, for laser or astrophysical applications, a wide range of thermodynamical conditions from more dense (and correlated) to less dense ones (where potentials are long ranged type). Therefore Yukawa potentials, with a Thomas-Fermi temperature- and density-dependent screening length, are used to describe the effective ion-ion potentials. In this report we present two MC codes ('PDE' and 'PUCE') and applications performed with these codes in different fields (spectroscopy, opacity, equation of state). Some examples of them are discussed and illustrated at the end of the report. (author)

  8. Calculation and experimental estimation of the equation of state of irradiated fuel

    Bober, M; Breitung, W; Karow, H U; Schumacher, G [Gesellschaft fuer Kernforschung mbH, INR Kernforschungszentrum, Karlsruhe (Germany)

    1977-07-01

    The gas pressure development in an irradiated mixed oxide fuel is mainly influenced by fission gases and volatile fission products in the temperature range below the melting point and by the fuel material itself and the less volatile fission products in the temperature region above 4000 K. Besides the temperature the important factors for the vapor pressure are the oxygen potential of the fuel and the concentration of fission products in the fuel. As demonstrated previously the oxygen potential influences strongly the pressure of vapor species above (U Pu)O{sub 2}. The pressure of the species U, UO, UO{sub 2}, Pu, PuO, PuO{sub 2} varies over a range of more than five orders of magnitude by variation of the oxygen potential at 2000 K. Similar effects were observed with oxides of the fission products. Fission products dissolved in mixed oxide fuel on the other hand can influence significantly the oxygen potential of the irradiated mixed oxide. In the first paragraph of the paper an attempt is made to calculate oxygen potentials of mixed oxides containing dissolved fission products. The model used is based on the equilibrium of oxygen defects in the mixed oxide. The chemical state and distribution of fission products is a further behavior that should be considered in calculation of the local and overall pressures and behavior of the fuel. Fission products were transported during the irradiation time and collect at different positions within the fuel pin. This process can produce high local concentrations of fission products, thus enabling elements with low overall concentrations to reach their saturation pressure. The distribution of fission products and their behavior in irradiated mixed oxide fuel is described in the second paragraph. The third paragraph deals with the calculation of vapor pressures that has been conducted using a model described for uranium-plutonium mixed oxides. This model is based on the law of mass action and provides vapor pressures as a

  9. Calculation of the ground and excited states of the Ne2 molecule by the variational cellular method

    Dias, A.M.; Rosato, A.

    1981-07-01

    The potential curves for the ground state 1 Σ + sub(g) and for the first singlet excited state 1 Σ + sub (u) of the Ne 2 molecule are determined by the Variational Cellular Method. From these curves some spectroscopical constants are obtained. Ionization energies of the excited state 1 Σ + sub (u) are calculated. (Author) [pt

  10. Density of states calculations and multiple-scattering theory for photons

    Moroz, A.

    1994-05-01

    The density of states for a finite or an infinite cluster of scatterers in the case of both, electrons and photons, can be represented in a general form as the sum over all Krein-Friedel contributions of individual scatterers and a contribution due to the presence of multiple scatterers. The latter is given by the sum over all periodic orbits between different scatterers. General three dimensional multiple-scattering theory for electromagnetic waves in the presence of scatterers of arbitrary shape is presented. Vector structure constants are calculated and general rules for obtaining them from known scalar structure constants are given. The KKR equations for photons are explicitly written down. (author). 22 refs., 2 figs

  11. Recent Progress in GW-based Methods for Excited-State Calculations of Reduced Dimensional Systems

    da Jornada, Felipe H.

    2015-03-01

    Ab initio calculations of excited-state phenomena within the GW and GW-Bethe-Salpeter equation (GW-BSE) approaches allow one to accurately study the electronic and optical properties of various materials, including systems with reduced dimensionality. However, several challenges arise when dealing with complicated nanostructures where the electronic screening is strongly spatially and directionally dependent. In this talk, we discuss some recent developments to address these issues. First, we turn to the slow convergence of quasiparticle energies and exciton binding energies with respect to k-point sampling. This is very effectively dealt with using a new hybrid sampling scheme, which results in savings of several orders of magnitude in computation time. A new ab initio method is also developed to incorporate substrate screening into GW and GW-BSE calculations. These two methods have been applied to mono- and few-layer MoSe2, and yielded strong environmental dependent behaviors in good agreement with experiment. Other issues that arise in confined systems and materials with reduced dimensionality, such as the effect of the Tamm-Dancoff approximation to GW-BSE, and the calculation of non-radiative exciton lifetime, are also addressed. These developments have been efficiently implemented and successfully applied to real systems in an ab initio framework using the BerkeleyGW package. I would like to acknowledge collaborations with Diana Y. Qiu, Steven G. Louie, Meiyue Shao, Chao Yang, and the experimental groups of M. Crommie and F. Wang. This work was supported by Department of Energy under Contract No. DE-AC02-05CH11231 and by National Science Foundation under Grant No. DMR10-1006184.

  12. Experimental and calculating study on the stressed state of superconducting coils of toroidal field in the T-15 tokamak

    Vaulina, I.G.; Gusev, S.V.; Sivkova, G.N.

    1987-01-01

    Results of calculational and experimental atudy of stress-deformed state of superconducting coils of the T-15 tokamak toroidal field are presented. The calculations are made using the method of finite elements and refined theory of cores. Experimental studies were carried out using elastic tensometric model of polymer materials. Test results are compared with the calculational results. Divergence between calculational and experimental values of displacement of characteristic points in the unit does not exceed 20 %. Results of model studies confirm the expediency of the calculational model used for designing SOTP unit for the T-15 tokamak

  13. Energy gap of extended states in SiC-doped graphene nanoribbon: Ab initio calculations

    Liu, Xiaoshi; Wu, Yong [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Shanghai Key Lab of Modern Optical System, Shanghai 200093 (China); Li, Zhongyao, E-mail: lizyusst@gmail.com [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Shanghai Key Lab of Modern Optical System, Shanghai 200093 (China); Gao, Yong [School of Science, Shanghai Second Polytechnic University, Shanghai 201209 (China)

    2017-04-01

    Highlights: • The gap of isolated ribbon is inversely proportional to the width of ribbon. • The gap of doped ribbon cannot be modeled by effective width approximation. • The fitted energy gap can match the experimental observations. • The doping results in a spin-polarized metallic-like band structure. - Abstract: The energy gap of extended states in zigzag graphene nanoribbons (ZGNRs) was examined on the basis of density-functional theory. In isolated ZGNRs, the energy gap is inversely proportional to the width of ribbon. It agrees well with the results from the Dirac equation in spin-unpolarized ZGNRs, although the considered ZGNRs have spin-polarized edges. However, the energy gap in SiC-doped ZGNRs cannot be modeled by effective width approximation. The doping also lifts the spin-degenerate of edge states and results in a metallic-like band structure near the Fermi level in SiC-doped ZGNRs. Our calculations may be helpful for understanding the origin of the reported single-channel ballistic transport in epitaxial graphene nanoribbons.

  14. Attractive PHHP interactions revealed by state-of-the-art ab initio calculations.

    Yourdkhani, Sirous; Jabłoński, Mirosław; Echeverría, Jorge

    2017-10-25

    We report in this work a combined structural and state-of-the-art computational study of homopolar P-HH-P intermolecular contacts. Database surveys have shown the abundance of such surprisingly unexplored contacts, which are usually accompanied by other weak interactions in the solid state. By means of a detailed theoretical study utilizing SAPT(DFT), MP2, SCS-MP2, MP2C and CCSD(T) methods and both aug-cc-pVXZ and aug-cc-pCVXZ (X = D, T, Q, 5) basis sets as well as extrapolation to the CBS limit, we have shown that P-HH-P contacts are indeed attractive and considerably strong. SAPT(DFT) calculations have revealed the dispersive nature of the P-HH-P interaction with only minor contribution of the inductive term, whereas the first-order electrostatic term is clearly overbalanced by the first-order exchange energy. In general the computed interaction energies follow the trend: E ≈ E < E < E. Our results have also shown that the aug-cc-pVDZ (or aug-cc-pCVDZ) basis set is not yet well balanced and that the second-order dispersion energy term is the slowest converging among all SAPT(DFT) energy components. Compared to aug-cc-pVXZ basis sets, their core-correlation counterparts have a modest influence on all supermolecular interaction energies and a negligible influence on both the SAPT(DFT) interaction energy and its components.

  15. Calculation of Ion Charge State Distributions After Inner-Shell Ionization in Xe Atom

    Mohammedein, A.M.; Ghoneim, A.A.; Kandil, M.K.; Kadad, I.M.

    2009-01-01

    The vacancy cascades following initial inner-shell vacancies in single and multi-ionized atoms often lead to highly charged residual ions. The inner-shell vacancy produced by ionization processes may decay by either a radiative or non-radiative transition. In addition to the vacancy filling processes, there is an electron shake off process due to the change of core potential of the atom. In the calculation of vacancy cascades, the radiative (x-ray) and non-radiative (Auger and Coster-Kronig) branching ratios give valuable information on the de-excitation dynamics of an atom with inner-shell vacancy. The production of multi-charged ions yield by the Auger cascades following inner shell ionization of an atom has been studied both experimentally and theoretically. Multi-charged Xe ions following de-excitation of K, L 1 , L 2,3 , M 1 , M 2,3 and M 4,5 subshell vacancies are calculated using Monte-Carlo algorithm to simulate the vacancy cascade development. Fluorescence yield (radiative) and Auger, Coster- Kronig yield (non- radiative) are evaluated. The decay of K hole state through radiative transitions is found to be more probable than non-radiative transitions in the first step of de-excitation. On the other hand, the decay of L, M vacancies through non-radiative transitions are more probable. The K shell ionization in Xe atom mainly yields Xe 7+ , Xe 8+ , Xe 9+ and Xe 1 0 + ions, and the charged X 8+ ions are the highest. The main product from the L 1 shell ionization is found to be Xe 8+ , Xe 9+ ions, while the charged Xe 8+ ions predominate at L 2,3 hole states. The charged Xe 6+ , Xe 7+ and Xe 8+ ions mainly yield from 3s 1/2 and 3p 1/2 , 3/2 ionization, while Xe in 3d 3/2 , 5/2 hole states mainly turns into Xe 4+ and Xe 5+ ions. The present results are found to agree well with the experimental data. (author)

  16. 45 CFR 261.36 - Do welfare reform waivers affect the calculation of a State's participation rates?

    2010-10-01

    ..., DEPARTMENT OF HEALTH AND HUMAN SERVICES ENSURING THAT RECIPIENTS WORK What Are the Work Activities and How Do They Count? § 261.36 Do welfare reform waivers affect the calculation of a State's participation rates... 45 Public Welfare 2 2010-10-01 2010-10-01 false Do welfare reform waivers affect the calculation...

  17. Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules.

    Umari, P; Fabris, S

    2012-05-07

    The quasi-particle energy levels of the Zn-Phthalocyanine (ZnPc) molecule calculated with the GW approximation are shown to depend sensitively on the explicit description of the metal-center semicore states. We find that the calculated GW energy levels are in good agreement with the measured experimental photoemission spectra only when explicitly including the Zn 3s and 3p semicore states in the valence. The main origin of this effect is traced back to the exchange term in the self-energy GW approximation. Based on this finding, we propose a simplified approach for correcting GW calculations of metal phthalocyanine molecules that avoids the time-consuming explicit treatment of the metal semicore states. Our method allows for speeding up the calculations without compromising the accuracy of the computed spectra.

  18. Calculation of the ground and excited states of the Ne2 molecule by the Variational Cellular Method

    Dias, A.M.; Rosato, A.

    1982-01-01

    The potential curves for the ground 1 μ + sub(g) and for the first singlet excited state 1 μ + sub(u) of the Ne 2 molecule are determined by the Variational Cellular Method. From these curves some spectroscopical constants are obtained. Ionization energies of the excited state 1 μ + sub(u) are calculated. (Author) [pt

  19. Reducing Projection Calculation in Quantum Teleportation by Virtue of the IWOP Technique and Schmidt Decomposition of |η〉 State

    FAN Hong-Yi; FAN Yue

    2002-01-01

    By virtue of the technique of integration within an ordered product of operators and the Schmidt decomposition of the entangled state |η〉, we reduce the general projection calculation in the theory of quantum teleportation to a as simple as possible form and present a general formalism for teleportating quantum states of continuous variable.

  20. Dynamical mean-field theory and path integral renormalisation group calculations of strongly correlated electronic states

    Heilmann, D.B.

    2007-02-15

    The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

  1. Dynamical mean-field theory and path integral renormalisation group calculations of strongly correlated electronic states

    Heilmann, D.B.

    2007-02-01

    The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

  2. Coupled-states calculations of argon L-shell impact ionisation

    Martir, M.H.; Ford, A.L.; Reading, J.F.

    1982-01-01

    A coupled-states method is used to calculate the corrections to the first Born approximation for L-shell impact ionisation in the ion-atom collisions p+Ar and α+Ar at energies between 100 and 850 keV amu -1 . Using a classical projectile path and a pseudostate description of the ionisation continuum, the pseudostate and partial-wave convergence is considered. It is found that the absolute cross sections for these collisions are sensitive to the particular independent-particle-model (IPM) target-atom potential which is used. A modification to the long-range part of the neutral-atom Hartree-Fock (HF) potential is proposed that lowers the energy of the unbound pseudostates and that thereby brings the L-shell removal energies closer to the experimental ionisation potentials. With this modified HF potential good agreement between the present L-shell ionisation cross sections and experimental L-vacancy production cross sections is found. (author)

  3. Development of MARS-LMR and Steady-state Calculation for KALIMER-600

    Ha, K. S.; Jeong, H. Y.; Chang, W. P.; Lee, Y. B.; Jo, C. H

    2007-05-15

    MARS code which has been developed by coupling the RELAP and COBRA-TF in Korea Atomic Energy Research Institute has been improved in the aspects of hydraulically multi-dimensional modeling and data processing of common block using a dynamic memory allocation of FORTRAN. To use the code in the area of safety analysis of liquid metal reactor, several parts of the code have to be improved further. (1) Sodium property table including dynamic properties, such as, conductivity and viscosity, was generated to fit for the MARS code. (2) The heat transfer correlations for the liquid metal were implemented in the code. (3) The models describing the flow resistance by wire-wrap spacer in the core of LMR were applied. A MARS input data for KALIMER-600 is generated and steady-state calculation at the rated power is successfully performed. The input data can be used as a base input deck for the various transient analysis of a of PHTS, IHTS, and Tertiary system with minor revision of initial conditions and control system models.

  4. Apports et limites des programmes de recherche aux sciences de gestion

    Jeanjean, Thomas; Tixier, Julie

    2001-01-01

    Dans cet article, nous étudions la méthodologie des programmes de recherche de Lakatos (1978) et ses apports aux sciences sociales et en particulier à la recherche en gestion. Notre objectif est triple. Il s'agit d’abord de préciser la nature des programmes de recherche, de les critiquer et de les situer par rapport aux thèses défendues par Popper, Feyerabend et Kuhn. Par ailleurs, nous étudions la transférabilité de la méthodologie de Lakatos aux sciences sociales. Enfin, nous analysons l’in...

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

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

    1991-01-01

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

  6. On the influence of spatial discretization in LWR steady state and burnup calculations with HELIOS 1.9

    Merk, B.; Weiss, F. P.

    2009-01-01

    Cell and burnup calculations are fundamental to all deterministic static and transient 3D full core calculations for different operational states of the reactor. The spatial discretization used for the cell and burnup calculations influences significantly the results of full integral transport solutions. The influence of the discretization on k inf is shown for the steady state case and the influence on the neutron spectrum is analyzed. Moreover, the differences in k inf are presented for different spatial discretization strategies in the burnup calculation of Uranium Oxide (UOX) fuel. The resulting different flux distributions cause significant changes in the isotopic densities. The influence of the discretization strategies on the calculation of homogenized few group cross-sections is investigated. This detailed discretization study demonstrates the need for sufficiently fine discretization to produce reliable and accurate results when using integral transport methods. In contrast to the currently used discretization schemes, refined discretization is especially important in the moderator region of the unit cell to reproduce the influence on the thermal neutron spectrum. Additionally, the need for sufficient discretization affects the idea of full core calculations based on integral transport methods since it has to be discussed whether it is worth to do full core calculations with reduced discretization when facing this strong discretization effect. The computer resources required for full core calculations with fine discretization are currently not available. (authors)

  7. Steady-State Flammable Gas Release Rate Calculation And Lower Flammability Level Evaluation For Hanford Tank Waste

    Hu, T.A.

    2007-01-01

    Assess the steady-state flammability level at normal and off-normal ventilation conditions. The methodology of flammability analysis for Hanford tank waste is developed. The hydrogen generation rate model was applied to calculate the gas generation rate for 177 tanks. Flammability concentrations and the time to reach 25% and 100% of the lower flammability limit, and the minimum ventilation rate to keep from 100 of the LFL are calculated for 177 tanks at various scenarios.

  8. Efficient k⋅p method for the calculation of total energy and electronic density of states

    Iannuzzi, Marcella; Parrinello, Michele

    2001-01-01

    An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells

  9. Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

  10. Development of the balance equations model for calculation of ion charge-state distribution in ECR ion sources

    Filippov, A.V.; Shirkov, G.D.; Consoli, F.; Gammino, S.; Ciavola, G.; Celona, L.; Barbarino, S.

    2008-01-01

    The investigation of the widespread model for the calculation of ion charge-state distributions (CSD) in electron cyclotron-resonance ion source based on the set of balance equations is given. The modification of this model that allows one to describe the confinement and accumulation processes of highly charged ions in ECR plasma for gas mixing case more precisely is discussed. The new approach for the time confinement calculation (ions and electrons) based on the theory of Pastukhov is offered, viz. - calculation of confinement times during two step minimization of special type functionals. The results obtained by this approach have been compared with available experimental data

  11. Nucleon matter equation of state, particle number fluctuations, and shear viscosity within UrQMD box calculations

    Motornenko, A.; Bravina, L.; Gorenstein, M. I.; Magner, A. G.; Zabrodin, E.

    2018-03-01

    Properties of equilibrated nucleon system are studied within the ultra-relativistic quantum molecular dynamics (UrQMD) transport model. The UrQMD calculations are done within a finite box with periodic boundary conditions. The system achieves thermal equilibrium due to nucleon-nucleon elastic scattering. For the UrQMD-equilibrium state, nucleon energy spectra, equation of state, particle number fluctuations, and shear viscosity η are calculated. The UrQMD results are compared with both, statistical mechanics and Chapman-Enskog kinetic theory, for a classical system of nucleons with hard-core repulsion.

  12. Hydroxyl radical observations during the wintertime in Beijing and comparison with steady state model calculations.

    Slater, E.; Whalley, L.; Woodward-Massey, R.; Ye, C.; Crilley, L.; Kramer, L. J.; Vu, T.; Bloss, W.; Squires, F. A.; Dunmore, R.; Lee, J. D.; Heard, D. E.

    2017-12-01

    In Beijing poor urban air quality has a demonstrable effect on human health. During the wintertime, anthropogenic emissions from fossil fuel combustion can lead to high aerosol loadings and haze events. A high oxidation capacity on hazy days has previously been inferred from the significant contribution secondary organic aerosol (SOA) make to total PM2.5 (Huang et al., 2014). The hydroxyl radical (OH) mediates virtually all of the oxidative chemistry in the atmosphere, being responsible for the transformation of primary emissions into secondary pollutants such as NO2, O3 and SOA. Understanding the sources and sinks of OH in the atmosphere is essential in improving predictions of the lifetimes and chemical processing of pollutants and their transport within urban areas. We will present OH and HO2 measurements made in central Beijing during the recent `An Integrated Study of AIR Pollution PROcesses in Beijing (AIRPRO)' project which took place in November and December 2016. OH measurements were made using the FAGE (Fluorescence Assay by Gas Expansion) technique, with the use of an inlet pre injector (IPI) which provides an alternative method to determine the background by injecting a scavenger (propane) to remove ambient OH. The OH measurements were made over a range of meteorological conditions including a number of haze days, with the average maximum OH concentration measured for the campaign being 2.5 x 106 cm-3 and for haze days the OH concentration reached levels of 3.5 x 106 cm-3 which is comparable to OH levels in non-haze days. We will compare the OH observations to steady state calculations constrained to the total OH reactivity and key OH precursors that were measured alongside OH. Through this comparison we will identify the major OH sources which sustain the wintertime oxidation capacity. The current understanding is that gas-phase oxidation via the OH radical becomes less important in haze events due to lower light and ozone levels, making photochemistry

  13. Matrix product state calculations for one-dimensional quantum chains and quantum impurity models

    Muender, Wolfgang

    2011-01-01

    This thesis contributes to the field of strongly correlated electron systems with studies in two distinct fields thereof: the specific nature of correlations between electrons in one dimension and quantum quenches in quantum impurity problems. In general, strongly correlated systems are characterized in that their physical behaviour needs to be described in terms of a many-body description, i.e. interactions correlate all particles in a complex way. The challenge is that the Hilbert space in a many-body theory is exponentially large in the number of particles. Thus, when no analytic solution is available - which is typically the case - it is necessary to find a way to somehow circumvent the problem of such huge Hilbert spaces. Therefore, the connection between the two studies comes from our numerical treatment: they are tackled by the density matrix renormalization group (DMRG) and the numerical renormalization group (NRG), respectively, both based on matrix product states. The first project presented in this thesis addresses the problem of numerically finding the dominant correlations in quantum lattice models in an unbiased way, i.e. without using prior knowledge of the model at hand. A useful concept for this task is the correlation density matrix (CDM) which contains all correlations between two clusters of lattice sites. We show how to extract from the CDM, a survey of the relative strengths of the system's correlations in different symmetry sectors as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. We demonstrate this by a DMRG study of a one-dimensional spinless extended Hubbard model, while emphasizing that the proposed analysis of the CDM is not restricted to one dimension. The second project presented in this thesis is motivated by two phenomena under ongoing experimental and theoretical investigation in the context of quantum impurity models: optical absorption

  14. Matrix product state calculations for one-dimensional quantum chains and quantum impurity models

    Muender, Wolfgang

    2011-09-28

    This thesis contributes to the field of strongly correlated electron systems with studies in two distinct fields thereof: the specific nature of correlations between electrons in one dimension and quantum quenches in quantum impurity problems. In general, strongly correlated systems are characterized in that their physical behaviour needs to be described in terms of a many-body description, i.e. interactions correlate all particles in a complex way. The challenge is that the Hilbert space in a many-body theory is exponentially large in the number of particles. Thus, when no analytic solution is available - which is typically the case - it is necessary to find a way to somehow circumvent the problem of such huge Hilbert spaces. Therefore, the connection between the two studies comes from our numerical treatment: they are tackled by the density matrix renormalization group (DMRG) and the numerical renormalization group (NRG), respectively, both based on matrix product states. The first project presented in this thesis addresses the problem of numerically finding the dominant correlations in quantum lattice models in an unbiased way, i.e. without using prior knowledge of the model at hand. A useful concept for this task is the correlation density matrix (CDM) which contains all correlations between two clusters of lattice sites. We show how to extract from the CDM, a survey of the relative strengths of the system's correlations in different symmetry sectors as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. We demonstrate this by a DMRG study of a one-dimensional spinless extended Hubbard model, while emphasizing that the proposed analysis of the CDM is not restricted to one dimension. The second project presented in this thesis is motivated by two phenomena under ongoing experimental and theoretical investigation in the context of quantum impurity models: optical absorption

  15. A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

    Holland, D.M.P., E-mail: david.holland@stfc.ac.uk [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Shaw, D.A. [Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom); Stener, M.; Decleva, P. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); CNR-IOM, Trieste (Italy); Coriani, S. [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Via L. Giorgieri, I-34127 Trieste (Italy); Consorzio Interuniversitario Nazionale per la Scienze e Tecnologia dei Materiali, INSTM, Unità di Trieste (Italy); Aarhus Institute of Advanced Studies, Aarhus University, 8000 Aarhus C (Denmark)

    2016-09-30

    Highlights: • The valence shell photoabsorption spectrum of s-triazine has been measured. • Electronic structure calculated with TDDFT and coupled cluster approaches. • Assignments proposed for Rydberg and valence states. • Mixing between Rydberg and valence states important. - Abstract: The absolute photoabsorption cross section of s-triazine has been measured between 4 and 40 eV, and is dominated by bands associated with valence states. Structure due to Rydberg excitations is both weak and irregular. Jahn-Teller interactions affect the vibronic structure observed in the Rydberg absorption bands due to excitation from the 1e″ or 6e′ orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important.

  16. 42 CFR 457.608 - Process and calculation of State allotments for a fiscal year.

    2010-10-01

    ... grant for the fiscal year for children with Type I Diabetes under Section 4921 of Public Law 105-33... OF HEALTH AND HUMAN SERVICES (CONTINUED) STATE CHILDREN'S HEALTH INSURANCE PROGRAMS (SCHIPs... State and the District of Columbia with an approved State child health plan, as described in paragraph...

  17. Detailed performance calculations: Wayne State University and Ford Motor Company, appendix C

    1984-12-01

    The laser-generated OH through ozone dissociation is defined in equations. Using these equations, the ozone interference levels corresponding to various humidity and ozone concentrations can be calculated readily.

  18. Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations.

    Itoyama, Shuhei; Doitomi, Kazuki; Kamachi, Takashi; Shiota, Yoshihito; Yoshizawa, Kazunari

    2016-03-21

    Enzymatic methane hydroxylation is proposed to efficiently occur at the dinuclear copper site of particulate methane monooxygenase (pMMO), which is an integral membrane metalloenzyme in methanotrophic bacteria. The resting state and a possible peroxo state of the dicopper active site of pMMO are discussed by using combined quantum mechanics and molecular mechanics calculations on the basis of reported X-ray crystal structures of the resting state of pMMO by Rosenzweig and co-workers. The dicopper site has a unique structure, in which one copper is coordinated by two histidine imidazoles and another is chelated by a histidine imidazole and primary amine of an N-terminal histidine. The resting state of the dicopper site is assignable to the mixed-valent Cu(I)Cu(II) state from a computed Cu-Cu distance of 2.62 Å from calculations at the B3LYP-D/TZVP level of theory. A μ-η(2):η(2)-peroxo-Cu(II)2 structure similar to those of hemocyanin and tyrosinase is reasonably obtained by using the resting state structure and dioxygen. Computed Cu-Cu and O-O distances are 3.63 and 1.46 Å, respectively, in the open-shell singlet state. Structural features of the dicopper peroxo species of pMMO are compared with those of hemocyanin and tyrosinase and synthetic dicopper model compounds. Optical features of the μ-η(2):η(2)-peroxo-Cu(II)2 state are calculated and analyzed with TD-DFT calculations.

  19. Calculation of ground state deformation of even-even rare-earth nuclei in sdg interacting boson model

    Wang Baolin

    1995-01-01

    The analytical calculation of the nuclear ground state deformation of the even-even isotopes in the rare-earth region is given by utilizing the intrinsic states of the sdg interacting boson model. It is compared systematically with the reported theoretical and experimental results. It is shown that the sdg interacting boson model is a reasonable scheme for the description of even-even nuclei deformation

  20. Investigation in order to precisely calculate the state of the air in dry underground mines

    Aner, L; Krause, D; Schmidt, J

    1978-05-01

    A comparison between the calculation methods of Koenig, Batzel, Boldizsar, Mundry, Voss and Woropaew was made with data recorded in a test underground roadway over a period of one year. Precise measuring instruments were used, particularly for temperature measurement. The analysis and accompanying graphs show deviations in the results of the six calculation methods. A new mathematical formula is proposed, its parameters and a guide for application are given.

  1. Calculation of the spectrum of {gamma} rays connecting superdeformed and normally deformed nuclear states

    Dossing, T.; Khoo, T.L.; Lauritsen, T. [and others

    1995-08-01

    The decay out of superdeformed states occurs by coupling to compound nuclear states of normal deformation. The coupling is very weak, resulting in mixing of the SD state with one or two normal compound states. With a high energy available for decay, a statistical spectrum ensues. The shape of this statistical spectrum contains information on the level densities of the excited states below the SD level. The level densities are sensitively affected by the pair correlations. Thus decay-out of a SD state (which presents us with a means to start a statistical cascade from a highly-excited sharp state) provides a method for investigating the reduction of pairing with increasing thermal excitation energy.

  2. Unstability of the Fulde-Ferrell state in d-wave superconductors by calculating the magnetic penetration depth

    Rabani, H.; Shahzamanian, M.A.; Yavary, H.

    2007-01-01

    Full text: Fulde, Ferrell, Larkin and Ovchnnikov (FFLO), first proposed the possibility that a superconducting state with a periodic spatial variation of the gap parameter would become stable when a large Zeeman splinting is present [1,2]. The order parameter varies periodically in space when the Pauli paramagnetism or the Zeeman term dominates the orbital effect. The Zeeman splitting could be due to either a strong magnetic field or an internal exchange field. Under these fields there is a splitting of the Fermi surfaces of spin up and spin down electrons, and the condensed pair has a non-zero total momentum, 2q, which causes the phase of the superconducting order parameter to vary. This state is known as the FF state. We determine the penetration depth of the Fulde-Ferrell State (FF) for quasi-two dimensional (2D) d-wave superconductor by calculating the electromagnetic nonlocal kernel response function. The behavior of the penetration depth at low temperatures is an important probe to determine the stability of the FF state. We start from a mean field Hamiltonian for the FF state and we calculate the electromagnetic nonlocal response tensor relating the current density to an applied vector potential to determine the magnetic penetration depth. We show that a linear T dependence of the magnetic penetration depth in the FF state superconductor violates indeed the third law of thermodynamics and the FF state is unstable due to Nernst theorem. (authors)

  3. Adaptation of quantum chemistry software for the electronic structure calculations on GPU for solid-state systems

    Gusakov, V.E.; Bel'ko, V.I.; Dorozhkin, N.N.

    2015-01-01

    We report on adaptation of quantum chemistry software - Quantum Espresso and LASTO - for the electronic structure calculations for the complex solid-state systems on the GeForce series GPUs using the nVIDIA CUDA technology. Specifically, protective covering based on transition metal nitrides are considered. (authors)

  4. Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems

    Magnasco, Valerio

    2008-01-01

    Orbital exponent optimization in the elementary ab-initio VB calculation of the ground states of H[subscript 2][superscript +], H[subscript 2], He[subscript 2][superscript +], He[subscript 2] gives a fair description of the exchange-overlap component of the interatomic interaction that is important in the bond region. Correct bond lengths and…

  5. The geometrically averaged density of states calculated from the local Green's function as a measure of localization

    Wortis, R.; Song Yun; Atkinson, W.A.

    2008-01-01

    With the goal of measuring localization in disordered interacting systems, we examine the finite-size scaling of the geometrically averaged density of states calculated from the local Green's function with finite energy resolution. Our results show that, unlike in a simple energy binning procedure, there is no limit in which the finite energy resolution is irrelevant

  6. Methods for calculating forest ecosystem and harvested carbon with standard estimates for forest types of the United States

    James E. Smith; Linda S. Heath; Kenneth E. Skog; Richard A. Birdsey

    2006-01-01

    This study presents techniques for calculating average net annual additions to carbon in forests and in forest products. Forest ecosystem carbon yield tables, representing stand-level merchantable volume and carbon pools as a function of stand age, were developed for 51 forest types within 10 regions of the United States. Separate tables were developed for...

  7. Quantum mechanical calculations of state-to-state cross sections and rate constants for the F + DCl → Cl + DF reaction.

    Bulut, Niyazi; Kłos, Jacek; Roncero, Octavio

    2015-06-07

    We present accurate state-to-state quantum wave packet calculations of integral cross sections and rate constants for the title reaction. Calculations are carried out on the best available ground 1(2)A' global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys. 124, 224303 (2006)]. Converged state-to-state reaction cross sections have been calculated for collision energies up to 0.5 eV and different initial rotational and vibrational excitations, DCl(v = 0, j = 0 - 1; v = 1, j = 0). Also, initial-state resolved rate constants of the title reaction have been calculated in a temperature range of 100-400 K. It is found that the initial rotational excitation of the DCl molecule does not enhance reactivity, in contract to the reaction with the isotopologue HCl in which initial rotational excitation produces an important enhancement. These differences between the isotopologue reactions are analyzed in detail and attributed to the presence of resonances for HCl(v = 0, j), absent in the case of DCl(v = 0, j). For vibrational excited DCl(v = 1, j), however, the reaction cross section increases noticeably, what is also explained by another resonance.

  8. An efficient methodology of two groups spatial calculation for neutronic state and sensisivity coefficients in fast reactors

    Jachic, J.

    1985-01-01

    It is presented the ONEDM neutronic simulator for RZ spatial calculation, two energy groups, aiming at researching and optimization of a low power fast reactor design. The simulator's methodology is based in RZ calculation from radial and axial calculation iteractively coupled and in macroscopic cross sections corrected by power density and asymmetry of the spectrum in the feedback process with phase library for reference neutronic state. The transversal area which are determined by energy groups and material region in the iteration are introduced in the spatial calculation. The simulator efficiency is tested and compared with the CITATION and 2DB codes. The cross sections are generated by 1DX code. (M.C.K.) [pt

  9. State of the art of aerolastic codes for wind turbine calculations

    Maribo Pedersen, B [ed.

    1996-09-01

    The technological development of modern wind turbines has been dependent on the parallel development of the computational skills of the designers. The combination of the calculation of the flow field around the wind turbine rotor - both far field and near field - and the calculation of the response of the wind turbine structure to the resulting, non-stationary air loads, also known as aero-elastic calculations have now reached a reasonable degree of maturity. At this expert meeting two main points may be clarified. To what level of accuracy can we now determine the behaviour of the different elements of a wind turbine, i.e. how well are we able to compute deflections, fluctuating loads and power output. Which are the main outstanding areas upon which our next research efforts should be focused. (EG)

  10. On the validity of microscopic calculations of double-quantum-dot spin qubits based on Fock-Darwin states

    Chan, GuoXuan; Wang, Xin

    2018-04-01

    We consider two typical approximations that are used in the microscopic calculations of double-quantum dot spin qubits, namely, the Heitler-London (HL) and the Hund-Mulliken (HM) approximations, which use linear combinations of Fock-Darwin states to approximate the two-electron states under the double-well confinement potential. We compared these results to a case in which the solution to a one-dimensional Schr¨odinger equation was exactly known and found that typical microscopic calculations based on Fock-Darwin states substantially underestimate the value of the exchange interaction, which is the key parameter that controls the quantum dot spin qubits. This underestimation originates from the lack of tunneling of Fock-Darwin states, which is accurate only in the case with a single potential well. Our results suggest that the accuracies of the current two-dimensional molecular- orbit-theoretical calculations based on Fock-Darwin states should be revisited since underestimation could only deteriorate in dimensions that are higher than one.

  11. NCLB Implementation Report: State Approaches for Calculating High School Graduation Rates.

    Swanson, Christopher B.

    This review investigated the state accountability Workbooks provisionally approved and publicly reported by the U.S. Department of Education (DOE) as of June 2003. These documents were obtained from the DOE Web site. This report examines state definitions of high school graduation rates and strategies for constructing graduation rate indicators. A…

  12. CdS_xTe_1_-_x ternary semiconductors band gaps calculation using ground state and GW approximations

    Kheloufi, Nawal; Bouzid, Abderrazak

    2016-01-01

    We present band gap calculations of zinc-blende ternary CdS_xTe_1_-_x semiconductors within the standard DFT and quasiparticle calculations employing pseudopotential method. The DFT, the local density approximation (LDA) and the Generalized Gradient Approximation (GGA) based calculations have given very poor results compared to experimental data. The quasiparticle calculations have been investigated via the one-shot GW approximation. The present paper discuses and confirms the effect of inclusion of the semicore states in the cadmium (Cd) pseudopotential. The obtained GW quasiparticle band gap using Cd"+"2"0 pseudopotential has been improved compared to the obtained results from the available pseudopotential without the treatment of semicore states. Our DFT and quasiparticle band gap results are discussed and compared to the available theoretical calculations and experimental data. - Graphical abstract: Band gaps improvement concerning the binary and ternary alloys using the GW approximation and Cd"2"0"+ pseudopotential with others levels of approximations (the LDA and GGA approximation employing the Cd"1"2"+ and the LDA within Cd"2"0"+ pseudopotential). - Highlights: • The direct Γ- Γ and indirect Γ- X and Γ- L bands gaps show a nonlinear behavior when S content is enhanced. • The quasiparticle band gap result for the investigated semiconductors is improved using the GW approximation. • All CdS_xTe_1_-_x compounds in all compositions range from 0 to 1 are direct band gap semiconductors.

  13. Using corresponding state theory to obtain intermolecular potentials to calculate pure liquid shock Hugoniots

    Hobbs, M.L.

    1997-12-01

    Determination of product species, equations-of-state (EOS) and thermochemical properties of high explosives and pyrotechnics remains a major unsolved problem. Although, empirical EOS models may be calibrated to replicate detonation conditions within experimental variability (5--10%), different states, e.g. expansion, may produce significant discrepancy with data if the basic form of the EOS model is incorrect. A more physically realistic EOS model based on intermolecular potentials, such as the Jacobs Cowperthwaite Zwisler (JCZ3) EOS, is needed to predict detonation states as well as expanded states. Predictive capability for any EOS requires a large species data base composed of a wide variety of elements. Unfortunately, only 20 species have known JCZ3 molecular force constants. Of these 20 species, only 10 have been adequately compared to experimental data such as molecular scattering or shock Hugoniot data. Since data in the strongly repulsive region of the molecular potential is limited, alternative methods must be found to deduce force constants for a larger number of species. The objective of the present study is to determine JCZ3 product species force constants by using a corresponding states theory. Intermolecular potential parameters were obtained for a variety of gas species using a simple corresponding states technique with critical volume and critical temperature. A more complex, four parameter corresponding state method with shape and polarity corrections was also used to obtain intermolecular potential parameters. Both corresponding state methods were used to predict shock Hugoniot data obtained from pure liquids. The simple corresponding state method is shown to give adequate agreement with shock Hugoniot data.

  14. Bound states of quarks calculated with stochastic integration of the Bethe-Salpeter equation

    Salomon, M.

    1992-07-01

    We have computed the masses, wave functions and sea quark content of mesons in their ground state by integrating the Bethe-Salpeter equation with a stochastic algorithm. This method allows the inclusion of a large set of diagrams. Inspection of the kernel of the equation shows that q-q-bar pairs with similar constituent masses in a singlet spin state exhibit a high bound state which is not present in other pairs. The pion, kaon and eta belongs to this category. 19 refs., 2 figs., 2 tabs

  15. Spectroscopic calculation of the excited electronic states with spin orbit effect of the molecule NaCs

    Bleik, S.; Korek, M.; Allouche, A.R.

    2004-01-01

    Full text.The existence of new experimental data on the alkali dimers has stimulated theoretical approaches, necessary to provide predictions accurate enough to be useful for interpretation and evenly for guidance of experiments. With the aim of improving the accuracy of predictions we will perform a theoretical study of the electronic structure of the molecule NaCs using a method mainly in the way by which core-valence effects are taken into account. To investigate the electronic structure of NaCs we will use the package CIPSI (Configuration Interaction by Perturbation of a multiconfiguration wave function Selected Interactively) of the Laboratoire de Physique Quantique (Toulouse, France). The atoms Na and Cs will be treated through non-empirical effective one electron core potentials of Durand and Barthelat type. Molecular orbitals for NaCs will be derived from Self Consistent field Calculations (SCF) and full valence Configuration Interaction (IC) calculations. A core-core interaction more elaborated than the usual approximation 1/R will be taken into account as the sum of an exponential repulsive term plus a long range dispersion term approximated by the well known London formula. Potential energy calculations will be performed for different molecular states, for numerous values of the inter-nuclear distance R in a wide range. Spectroscopic constants have been derived for the bound states with regular shape. A ro vibrational study have been performed for the ground states with a calculation of the rotational and centrifugal distortion constants. A calculation for the transition dipole moment and matrix elements have been done for the bound states

  16. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    Shamim, Md; Harbola, Manoj K, E-mail: sami@iitk.ac.i, E-mail: mkh@iitk.ac.i [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)

    2010-11-14

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  17. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    Shamim, Md; Harbola, Manoj K

    2010-01-01

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  18. The tree-alpha Faddeev calculation on 12C bound states with a Pauli correct alpha-alpha potential

    Kamada, Hiroyuki; Oryu, Shinsho

    1986-01-01

    The three-alpha model of 12 C is investigated by the Faddeev formalism with the UIM alpha-alpha potential, in which the Pauli effect between two-alpha system was taken into account adequately. The potential can reproduce the on- and off-shell effects of the alpha-alpha interaction by the rank-4 separable type for the S-wave, the rank-3 one for the D-wave, and the rank-2 one for the G-wave, in which two of the ranks in the S-wave, and one in the D-wave are prepared to eliminate the Pauli forbidden states. We obtained three even states J π = 0 + , 2 + , 4 + , and two odd states 1 - , 3 - , below the alpha- 8 Be(0 + g.s) threshold energy. The even parity states gain larger binding energies than those which have been obtained by former Faddeev calculation with the rank-1 Kukulin and Neudatchin (KN) potential. On the other hand, for the odd parity states, we obtained smaller binding energies than the former one. It is found that our Faddeev calculation with the UIM potential does not miss any important low-lying levels of 12 C, in which any spurious states do not appear. (author)

  19. Geometric efficiency calculations for solid state track detectors (SSTD) in radon measurements

    Gil, L.R.; Marques, A.; Rivera, A.

    1992-01-01

    Geometric efficiencies for SSTD cut into rectangular pieces are calculated by simulation technique. The procedure involves introducing a sampling volume that depends on α-ray ranges in air which has to be used in converting observed number of tracks into activity concentrations. A quick procedure for computing ranges in air at different meteorological conditions is also included. (author). 6 refs, 5 figs, 2 tabs

  20. Multiphonon states in even-even spherical nuclei. Pt.1. Calculation of the overlap matrix

    Piepenbring, R.; Protasov, K.V.; Silvestre-Brac, B.

    1995-01-01

    The multiphonon method, previously developed for deformed nuclei is extended to the case of even-even spherical nuclei. Recursion formulae, well suited for numerical calculations are given for the overlap matrix elements. The method is illustrated for a single j-shell, where S-, D-, G-, .. phonons are introduced. In such an approach, the Pauli principle is fully and properly taken into account. ((orig.))

  1. Calculating the Jc, B, T surface for commercial niobium tin conductors using a reduced state model

    Green, M.A.

    1993-07-01

    This report presents a method for calculating the J c , B, T critical surface for commercial grade niobium tin given an effective T c and B c2 and J c over a range of magnetic inductions B. Given the effective T c and B c2 and J c , one can estimate the J c over a range of magnetic inductions from 0.1 T to 0.8 times effective B c2 and a range of temperatures from 1.5 K to about 14 K. The effects of conductor strain can also be estimated using the method. A comparison between calculated values of J c and measurements is illustrated for a number of cases. The method presented in this report can be used to estimate the performance of niobium tin in magnets at temperatures different from those where measured data is available. The method of calculating the J c can also be used to estimate the effects of superconductor magnetization on the field quality at low fields

  2. Results of questionnaire for the needs of measured data for the steady-state calculations

    Yrjoelae, V. [VTT Energy, Espoo (Finland)

    1995-12-31

    In the First International Seminar on the Modelling of Horizontal Steam Generators arranged in March 1991 was agreed to arrange a common calculational exercise to calculate the secondary side flow conditions during normal plant operation. OKB Gidropress of Russia supplied the experimental results for the exercise. They included some measured data of the local velocities and void fractions for the steam generators of the VVER-440 and VVER-1000 type reactors. The results of the common calculational exercise presented in the Second International Seminar in September 1992 were still mainly preliminary and it was felt necessary to continue these efforts. It was concluded that the given experimental results were not sufficient for a real code assessment - still too many quantities have to be guessed. It was pointed out that it is advisable to define a minimum set of necessary data. For this reason it was decided that VTT should made a query among the participants of the seminar, where they can give their opinion of the essential data. In this presentation the results of the questionnaire are given.

  3. Results of questionnaire for the needs of measured data for the steady-state calculations

    Yrjoelae, V.

    1995-01-01

    In the First International Seminar on the Modelling of Horizontal Steam Generators arranged in March 1991 was agreed to arrange a common calculational exercise to calculate the secondary side flow conditions during normal plant operation. OKB Gidropress of Russia supplied the experimental results for the exercise. They included some measured data of the local velocities and void fractions for the steam generators of the VVER-440 and VVER-1000 type reactors. The results of the common calculational exercise presented in the Second International Seminar in September 1992 were still mainly preliminary and it was felt necessary to continue these efforts. It was concluded that the given experimental results were not sufficient for a real code assessment - still too many quantities have to be guessed. It was pointed out that it is advisable to define a minimum set of necessary data. For this reason it was decided that VTT should made a query among the participants of the seminar, where they can give their opinion of the essential data. In this presentation the results of the questionnaire are given

  4. Results of questionnaire for the needs of measured data for the steady-state calculations

    Yrjoelae, V [VTT Energy, Espoo (Finland)

    1996-12-31

    In the First International Seminar on the Modelling of Horizontal Steam Generators arranged in March 1991 was agreed to arrange a common calculational exercise to calculate the secondary side flow conditions during normal plant operation. OKB Gidropress of Russia supplied the experimental results for the exercise. They included some measured data of the local velocities and void fractions for the steam generators of the VVER-440 and VVER-1000 type reactors. The results of the common calculational exercise presented in the Second International Seminar in September 1992 were still mainly preliminary and it was felt necessary to continue these efforts. It was concluded that the given experimental results were not sufficient for a real code assessment - still too many quantities have to be guessed. It was pointed out that it is advisable to define a minimum set of necessary data. For this reason it was decided that VTT should made a query among the participants of the seminar, where they can give their opinion of the essential data. In this presentation the results of the questionnaire are given.

  5. Evaluation of electronic states of implanted materials by molecular orbital calculation

    Saito, Jun-ichi; Kano, Shigeki

    1997-07-01

    In order to understand the effect of implanted atom in ceramics and metals on the sodium corrosion, the electronic structures of un-implanted and implanted materials were calculated using DV-Xα cluster method which was one of molecular orbital calculations. The calculated materials were β-Si 3 N 4 , α-SiC and β-SiC as ceramics, and f.c.c. Fe, b.c.c. Fe and b.c.c. Nb as metals. An Fe, Mo and Hf atom for ceramics, and N atom for metals were selected as implanted atoms. Consequently, it is expected that the corrosion resistance of β-Si 3 N 4 is improved, because the ionic bonding reduced by the implantation. When the implanted atom is occupied at interstitial site in α-SiC and β-SiC, the ionic bonding reduced. Hence, there is a possibility to improve the corrosion resistance of α-SiC and β-SiC. It is clear that Hf is most effective element among implanted atoms in this study. As the covalent bond between N atom and surrounding Fe atoms increased largely in f.c.c. Fe by N implantation, it was expected that the corrosion resistance of f.c.c. Fe improved in liquid sodium. (J.P.N.)

  6. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

    Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

    2015-01-01

    It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH 4 , NH 3 , H 2 O, SiH 4 , PH 3 , SH 2 , C 2 H 2 , C 2 H 4 , and C 2 H 6 . The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states

  7. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

    Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)

    2015-12-28

    It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

  8. Calculations on thirteen Λ–S states of PO radical: Electronic structure, spectroscopy and spin–orbit coupling

    Liu, Hui; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2013-01-01

    This paper presents the potential energy curves (PECs) of X 2 Π, B 2 Σ + , B′ 2 Π, C 2 Σ − , C′ 2 Δ, 3 2 Π, a 4 Π, b 4 Σ − , 1 4 Δ, 2 4 Δ, 1 4 Σ + , 1 6 Σ + and 1 6 Π Λ–S states and the PECs of 16 Ω states generated from the eight bound Λ–S states of PO radical. All the PECs are calculated by the CASSCF method, which is followed by the internally contracted MRCI approach with the Davidson modification. The spin–orbit coupling is included by the state interaction approach with the Breit–Pauli Hamiltonian. The convergent behavior is observed and discussed with respect to the correlation-consistent basis set and level of theory. The effect on the energy splitting by core-electron correlations is studied. To improve the quality of PECs, core-valence correlation corrections are included by a cc-pCVTZ basis set. Scalar relativistic correction calculations are made by the third-order Douglas–Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. All the PECs are extrapolated to the complete basis set limit. With these PECs, the spectroscopic parameters of 10 Λ–S and 16 Ω bound states are evaluated. The vibrational manifolds of the first 16 vibrational states are evaluated for each Λ–S and Ω state of non-rotation radical. With the PECs obtained by the MRCI+Q/CV+DK+56+SO calculations, the SO coupling splitting energy of X 2 Π Λ–S state is determined as 225.18 cm −1 , which agrees well with the measurements of 224.17 cm −1 . Moreover, other spectroscopic parameters and molecular constants calculated here are also in excellent agreement with the available measurements. It shows that the spectroscopic parameters and molecular constants reported here can be expected to be reliable predicted ones. -- Highlights: ► Convergent behavior is observed with respect to the basis set and level of theory. ► Effect on the PECs by core-valence correlation and relativistic corrections is included. ► PECs are extrapolated

  9. CDCC calculations of fusion of 6Li with targets 144Sm and 154Sm: effect of resonance states

    Gómez Camacho, A.; Lubian, J.; Zhang, H. Q.; Zhou, Shan-Gui

    2017-12-01

    Continuum Discretized Coupled-Channel (CDCC) model calculations of total, complete and incomplete fusion cross sections for reactions of the weakly bound 6Li with 144,154Sm targets at energies around the Coulomb barrier are presented. In the cluster structure frame of 6Li→α+d, short-range absorption potentials are considered for the interactions between the ground state of the projectile 6Li and α-d fragments with the target. In order to separately calculate complete and incomplete fusion and to reduce double-counting, the corresponding absorption potentials are chosen to be of different range. Couplings to low-lying excited states 2+, 3- of 144Sm and 2+, 4+ of 154Sm are included. So, the effect on total fusion from the excited states of the target is investigated. Similarly, the effect on fusion due to couplings to resonance breakup states of 6Li, namely, l=2, J π =3+,2+,1+ is also calculated. The latter effect is determined by using two approaches, (a) by considering only resonance state couplings and (b) by omitting these states from the full discretized energy space. Among other things, it is found that both resonance and non-resonance continuum breakup couplings produce fusion suppression at all the energies considered. A. Gómez Camacho from CONACYT, México, J. Lubian from CNPq, FAPERJ, Pronex, Brazil. S.G.Z was partly supported by the NSF of China (11120101005, 11275248, 11525524, 11621131001, 11647601, 11711540016), 973 Program of China (2013CB834400) and the Key Research Program of Frontier Sciences of CAS. H.Q.Z. from NSF China (11375266)

  10. Non-orthogonal configuration interaction for the calculation of multielectron excited states

    Sundstrom, Eric J., E-mail: eric.jon.sundstrom@berkeley.edu; Head-Gordon, Martin [Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2014-03-21

    We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing 〈S{sup 2}〉 for the ground and excited states.

  11. Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations

    Song, T.; Ma, Q.; Sun, X.W.; Liu, Z.J.; Fu, Z.J.; Wei, X.P.; Wang, T.; Tian, J.H.

    2016-01-01

    The phase transition, electronic band structure, and equation of state (EOS) of cubic TcN are investigated by first-principles pseudopotential method based on density-functional theory. The calculated enthalpies show that TcN has a transformation between zincblende and rocksalt phases and the pressure determined by the relative enthalpy is 32 GPa. The calculated band structure indicates the metallic feature and it might make cubic TcN a better candidate for hard materials. Particular attention is paid to the predictions of volume, bulk modulus and its pressure derivative which play a central role in the formulation of approximate EOSs using the quasi-harmonic Debye model. - Highlights: • The phase transition pressure and electronic band structure for cubic TcN are determined. • Particular attention is paid to investigate the equation of state parameters for cubic TcN. • The thermodynamic properties up to 80 GPa and 3000 K are successfully predicted.

  12. Calculation of NARM's Equilibrium with Peng-Robinson Equation of State

    LI Tingxun; GUO Kaihua; WANG Ruzhu; FAN Shuanshi

    2001-01-01

    The liquid molar volumes of nonazeotropic refrigerant mixtures (NARM), calculated with Peng Robinson (PR)equation, were compared with vapor -liquid equilibrium experimental data in this paper. Provided with coreaction coefficient kij, the discrepancies of liquid molar volume data for R22+Rl14 and R22+R142b using PR equation are 7.7% and 8.1% , respectively. When HBT (Hankinson-Brobst-Thomson) equation was joined with PR equation, the deviations are reduced to less than 1.5% for both R22+Rl14 and R22+R142b.

  13. Damage flux analysis. Solid state detector and Monte-Carlo calculation

    Genthon, J.P.; Nimal, J.C.; Vergnaud, T.

    1975-09-01

    The change of resistivity induced by radiation in materials is particularly suitable for the measurement of equivalent damage fluxes, when it is used at low fluence for calibration of more classical activation reactions used at high fluences. A graphite and a tungsten detector are briefly described and results obtained in a good number of European reactors are given. The polykinetic three dimensional Monte-Carlo code Tripoli is used for calculation of damage fluxes. Comparison with above measurements shows a good agreement and confirms the use of the EURATOM damaging function for graphite [fr

  14. Path-integral calculation of the density of states in heavily doped strongly compensated semiconductors in a magnetic field

    Koinov, Z.G.; Yanchev, I.Y.

    1981-09-01

    The density of states in heavily doped strongly compansated semiconductors in a strong magnetic field is calculated by using the path-integral method. The case is considered when correlation exists in the impurity positions owing to the Coulomb interactions between the charged donors and acceptors during the high-temperature preparation of the samples. The semiclassical formula is rederived and corrections to it due to the long-range character of the potential and its short-range fluctuations are obtained. The density of states in the tail is studied and analytical results are given in the classical and quantum cases. (author)

  15. Measurement of the Spectroscopic Quadrupole Moment for the 2+1 State in 10Be:. Testing AB Initio Calculations

    Orce, J. N.; Djongolov, M.; Navratil, P.; Ball, G.; Garnsworthy, A. B.; Hackman, G.; Lassen, J.; Meissner, J.; Pearson, C. J.; Li, R.; Milovanovic, L.; Sjue, S. K. L.; Teigelhoefer, A.; Triambak, S.; Williams, S. J.; Falou, H. Al; Drake, T. E.; Andreoiu, C.; Cross, D.; Kshetri, R.; Finlay, P.; Garrett, P. E.; Leach, K. G.; Rand, E. T.; Sumithrarachchi, C. S.; Svensson, C. E.; Tardiff, E. R.; Wong, J.; Forssen, C.; Hayes, A. B.; Sarazin, F.; Stoyer, M. A.; Wu, C. Y.

    2013-03-01

    The highly efficient and segmented TIGRESS HPGe γ-ray array at TRIUMF has been used to perform a reorientation effect Coulomb excitation study of the 2+1 state at 3.368 MeV in 10Be. This is the first Coulomb excitation measurement that provides information on diagonal matrix elements for such a high lying first excited state from μ-ray data. With the availability of accurate lifetime data, a restriction on the diagonal matrix element is determined. This result is compared to a no core shell model calculation with the CD-Bonn 2000 two nucleon potential.

  16. Intruder states in the cadmium isotopes and a simple schematic calculation

    Aprahamian, A.; Brenner, D.S.; Casten, R.F.; Heyde, K.

    1984-01-01

    Angular correlation studies of 118 120 Cd at TRISTAN have allowed the discovery and identification in each nucleus of two new 0 + states and their respective E2 decay properties. The results have been interpreted in terms of a simple schematic model based on the mixing of normal vibration-like and intruder rotation-like 2p-4h configurations

  17. Calculations of K- nuclear quasi-bound states based on chiral meson-baryon amplitudes

    Gazda, Daniel; Mareš, Jiří

    2012-01-01

    Roč. 881, 5/6 (2012), s. 159-168 ISSN 0375-9474 R&D Projects: GA MŠk(CZ) LG11005 Institutional support: RVO:61389005 Keywords : K- nuclear states * mesic nuclei * antikaon-nucleus interaction Subject RIV: BE - Theoretical Physics Impact factor: 1.525, year: 2012

  18. A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations

    Holland, D.M.P.; Shaw, D.A.; Stener, Mauro

    2016-01-01

    absorption bands due to excitation from the 1e00 or 6e0 orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled...... cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important....

  19. Nuclear ground state properties and self-consistent calculations with the Skyrme interaction. II. S-D shell nuclei

    Flocard, H.

    1975-04-01

    Hartree-Fock results concerning the ground state properties of some S-D shell nuclei are discussed. Two different Skyrme interactions have been used. They both lead to good agreement with the experimental total binding energies, charge radii and multipole moments. In particular the observed prolate-oblate transitions occuring in the S-D shell are reproduced. The calculated spectroscopic factors are also shown to be consistent with experimental data [fr

  20. Implementation of a state-to-state analytical framework for the calculation of expansion tube flow properties

    James, C. M.; Gildfind, D. E.; Lewis, S. W.; Morgan, R. G.; Zander, F.

    2018-03-01

    Expansion tubes are an important type of test facility for the study of planetary entry flow-fields, being the only type of impulse facility capable of simulating the aerothermodynamics of superorbital planetary entry conditions from 10 to 20 km/s. However, the complex flow processes involved in expansion tube operation make it difficult to fully characterise flow conditions, with two-dimensional full facility computational fluid dynamics simulations often requiring tens or hundreds of thousands of computational hours to complete. In an attempt to simplify this problem and provide a rapid flow condition prediction tool, this paper presents a validated and comprehensive analytical framework for the simulation of an expansion tube facility. It identifies central flow processes and models them from state to state through the facility using established compressible and isentropic flow relations, and equilibrium and frozen chemistry. How the model simulates each section of an expansion tube is discussed, as well as how the model can be used to simulate situations where flow conditions diverge from ideal theory. The model is then validated against experimental data from the X2 expansion tube at the University of Queensland.

  1. On calculation of collisional angular-momentum mixing of Rydberg states

    Oreg, J.; Strauss, M.; Hazak, G.

    1983-09-01

    Exact solutions of the coupled differential equations for collisional mixing probabilities are presented for a sodium-helium system. The results show that complete mixing is not reached in this model. The main contribution to the collisional mixing cross-section of the sodium ''nd'' state comes from impact parameters b within the range n 2 2 . The total cross-sections obtained are in agreement with the experiment. (author)

  2. Multichannel calculation of Ds* vector states and the DsJ+(2632) resonance

    Beveren, Eef van; Rupp, George

    2004-01-01

    We study bound states below threshold and resonances above threshold in the D 0 K + and D s + η systems, using a many-coupled-channel model for nonexotic meson-meson scattering applied to states with the quantum numbers of cs-bar quark-antiquark vector mesons. We fit the ground state at 2.112 GeV, whence the lowest resonances in D 0 K + come out at 2.61, 2.72, 3.03, and 3.08 GeV. The resonance at 2.61 GeV acquires a width of about 8 MeV, while its partial P wave cross section is up to 6 times larger in D s η than in D 0 K + , provided a mechanism accounting for Okubo-Zweig-Iizuka-forbidden decays is included. The latter finding is in agreement with the observations of the SELEX Collaboration with respect to the recently reported D sJ + (2632) resonance. Therefore, we conclude that the D sJ + (2632) is probably the first recurrence of the D s *(2112) meson

  3. Calculation of free-energy differences from computer simulations of initial and final states

    Hummer, G.; Szabo, A.

    1996-01-01

    A class of simple expressions of increasing accuracy for the free-energy difference between two states is derived based on numerical thermodynamic integration. The implementation of these formulas requires simulations of the initial and final (and possibly a few intermediate) states. They involve higher free-energy derivatives at these states which are related to the moments of the probability distribution of the perturbation. Given a specified number of such derivatives, these integration formulas are optimal in the sense that they are exact to the highest possible order of free-energy perturbation theory. The utility of this approach is illustrated for the hydration free energy of water. This problem provides a quite stringent test because the free energy is a highly nonlinear function of the charge so that even fourth order perturbation theory gives a very poor estimate of the free-energy change. Our results should prove most useful for complex, computationally demanding problems where free-energy differences arise primarily from changes in the electrostatic interactions (e.g., electron transfer, charging of ions, protonation of amino acids in proteins). copyright 1996 American Institute of Physics

  4. Systematical calculations on the ground state properties of heavy and superheavy nuclei

    Ren, Z.Z.; Center of Theoretical Nuclear Physics, Lanzhou; Mao, Y.C.; Zhi, Q.J.; Xu, C.; Dong, T.K.

    2007-01-01

    The synthesis of superheavy elements is now a hot topic in nuclear physics. Alpha-decay and spontaneous fission are two main decay modes in heavy and superheavy regions. Theoretical studies on alpha radioactivity and spontaneous fission can provide useful information for experiments. We investigate the alpha-decay and spontaneous fission of heavy and superheavy nuclei with different models. This includes the alpha-decay energies, alpha decay half-lives, and half-lives of spontaneous fission. The theoretical alpha-decay half-lives are in good agreement with experimental ones. The calculated half-lives of spontaneous fission are in reasonable agreement with present data. The properties of unknown nuclei are predicted. (author)

  5. Perturbative methods for sensitivity calculation in safety problems of nuclear reactors: state-of-the-art

    Lima, Fernando R.A.; Lira, Carlos A.B.O.; Gandini, Augusto

    1995-01-01

    During the last two decades perturbative methods became an efficient tool to perform sensitivity analysis in nuclear reactor safety problems. In this paper, a comparative study taking into account perturbation formalisms (Diferential and Matricial Mthods and generalized Perturbation Theory - GPT) is considered. Then a few number of applications are described to analyze the sensitivity of some functions relavant to thermal hydraulics designs or safety analysis of nuclear reactor cores and steam generators. The behaviours of the nuclear reactor cores and steam generators are simulated, respectively, by the COBRA-IV-I and GEVAP codes. Results of sensitivity calculations have shown a good agreement when compared to those obtained directly by using the mentioned codes. So, a significative computational time safe can be obtained with perturbative methods performing sensitivity analysis in nuclear power plants. (author). 25 refs., 5 tabs

  6. Cobalt spin states and hyperfine interactions in LaCoO3 investigated by LDA+U calculations

    Leighton, C.; Hsu, H.; Blaha, P.; Wentzcovitch, R. M.

    2010-12-01

    The spin states of cobalt ions in the bulk and epitaxial-thin-film lanthanum cobaltite (LaCoO3) have been controversial for years. The controversial point is mainly the presence of intermediate-spin (IS) Co in the temperature range of 0-85 K. In this region, bulk LaCoO3 experiences a crossover from a diamagnetic to a paramagnetic phase, and the thin-film LaCoO3 is ferromagnetic and insulator. An approach to probe the Co spin state is thus of interest. With a series of LDA+U calculations, we have demonstrated that the electric field gradient (EFG) at the Co nucleus can be used as a fingerprint to identify the spin state of the Co ion in each case. Therefore, in principle, the spin state of the Co ion can be unambiguously determined from nuclear magnetic resonance (NMR) spectra. Our calculations also suggest that the presence of IS Co in this temperature range is unlikely, based not only on its relatively higher energy, but also on its associated conducting band structure incompatible with the measured insulating conductivity. This work was primarily supported by the MRSEC Program of NSF under Awards Number DMR-0212302 and DMR-0819885, and partially supported by NSF under ATM-0428774 (V-Lab), EAR-1019853, and EAR-0810272. The computations were performed mainly at the Minnesota Supercomputing Institute (MSI).

  7. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

    Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

    2015-01-01

    of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4 and C2H6. The excited (pseudo)states were obtained from TD-DFT calculations with the B3LYP exchange...

  8. On the Calculation of Quantum Mechanical Ground States from Classical Geodesic Motion on Certain Spaces of Constant Negative Curvature

    Tomaschitz, R

    1989-01-01

    We consider geodesic motion on three-dimensional Riemannian manifolds of constant negative curvature, topologically equivalent to S x ]0,1[, S a compact surface of genus two. To those trajectories which are bounded and recurrent in both directions of the time evolution a fractal limit set is associated whose Hausdorff dimension is intimately connected with the quantum mechanical energy ground state, determined by the Schrodinger operator on the manifold. We give a rather detailed and pictorial description of the hyperbolic spaces we have in mind, discuss various aspects of classical and quantum mechanical motion on them as far as they are needed to establish the connection between energy ground state and Hausdorff dimension and give finally some examples of ground state calculations in terms of Hausdorff dimensions of limit sets of classical trajectories.

  9. On the calculation of quantum mechanical ground states from classical geodesic motion on certain spaces of constant negative curvature

    Tomaschitz, R.

    1989-01-01

    We consider geodesic motion on three-dimensional Riemannian manifolds of constant negative curvature, topologically equivalent to S x ]0,1[, S a compact surface of genus two. To those trajectories which are recurrent in both directions of the time evolution t → +∞, t → -∞ a fractal limit set is associated whose Hausdorff dimension is intimately connected with the quantum mechanical energy ground state, determined by the Schroedinger operator on the manifold. We give a rather detailed and pictorial description of the hyperbolic spaces we have in mind, discuss various aspects of classical and quantum mechanical motion on them as far as they are needed to establish the connection between energy ground state and Hausdorff dimension and give finally some examples of ground state calculations in terms of Hausdorff dimensions of limit sets of classical trajectories. (orig.)

  10. The use of quadratic forms in the calculation of ground state electronic structures

    Keller, Jaime; Weinberger, Peter

    2006-01-01

    There are many examples in theoretical physics where a fundamental quantity can be considered a quadratic form ρ=Σ i ρ i =vertical bar Ψ vertical bar 2 and the corresponding linear form Ψ=Σ i ψ i is highly relevant for the physical problem under study. This, in particular, is the case of the density and the wave function in quantum mechanics. In the study of N-identical-fermion systems we have the additional feature that Ψ is a function of the 3N configuration space coordinates and ρ is defined in three-dimensional real space. For many-electron systems in the ground state the wave function and the Hamiltonian are to be expressed in terms of the configuration space (CS), a replica of real space for each electron. Here we present a geometric formulation of the CS, of the wave function, of the density, and of the Hamiltonian to compute the electronic structure of the system. Then, using the new geometric notation and the indistinguishability and equivalence of the electrons, we obtain an alternative computational method for the ground state of the system. We present the method and discuss its usefulness and relation to other approaches

  11. Calculation of the ground-state energy and average distance between particles for the nonsymmetric muonic 3He atom

    Eskandari, M.R.; Rezaie, B.

    2005-01-01

    A calculation of the ground-state energy and average distance between particles in the nonsymmetric muonic 3 He atom is given. We have used a wave function with one free parameter, which satisfies boundary conditions such as the behavior of the wave function when two particles are close to each other or far away. In the proposed wave function, the electron-muon correlation function is also considered. It has a correct behavior for r 12 tending to zero and infinity. The calculated values for the energy and expectation values of r 2n are compared with the multibox variational approach and the correlation function hyperspherical harmonic method. In addition, to show the importance and accuracy of approach used, the method is applied to evaluate the ground-state energy and average distance between the particles of nonsymmetric muonic 4 He atom. Our obtained results are very close to the values calculated by the mentioned methods and giving strong indications that the proposed wave functions, in addition to being very simple, provide relatively accurate values for the energy and expectation values of r 2n , emphasizing the importance of the local properties of the wave function

  12. The use of externality estimates in the calculation of adders by state PUC regulators

    Burtraw, D.; Palmer, K.; Krupnick, A.

    1994-01-01

    The primary focus of the U. S.-EC study is the development and illustration of methodologies for the estimation of marginal damages and associated externalities that result from the addition of electricity generating capacity in a specific reference environment. This paper describes how this information can be used to guide resource planning by electric utilities and State public utility commissions (PUCs). First, we discuss the 'second-best' policy environment in which PUCs must operate. We then discuss the use of 'adders' which are a policy tool that many PUCs are currently considering. Then, we introduce and estimate a formal model to calibrate these adders, based on estimates of externalities in order to promote economic efficiency in resource planning and investment decisions

  13. Steady-State Calculation of the ATLAS Test Facility Using the SPACE Code

    Kim, Hyoung Tae; Choi, Ki Yong; Kim, Kyung Doo

    2011-01-01

    The Korean nuclear industry is developing a thermalhydraulic analysis code for safety analysis of pressurized water reactors (PWRs). The new code is called the Safety and Performance Analysis Code for Nuclear Power Plants (SPACE). Several research and industrial organizations including KAERI (Korea Atomic Energy Research Institute) are participating in the collaboration for the development of the SPACE code. One of the main tasks of KAERI is to carry out separate effect tests (SET) and integral effect tests (IET) for code verification and validation (V and V). The IET has been performed with ATLAS (Advanced Thermalhydraulic Test Loop for Accident Simulation) based on the design features of the APR1400 (Advanced Power Reactor of 1400MWe). In the present work the SPACE code input-deck for ATLAS is developed and used for simulation of the steady-state conditions of ATLAS as a preliminary work for IET V and V of the SPACE code

  14. The use of externality estimates in the calculation of adders by state PUC regulators

    Burtraw, D; Palmer, K; Krupnick, A

    1994-07-01

    The primary focus of the U. S.-EC study is the development and illustration of methodologies for the estimation of marginal damages and associated externalities that result from the addition of electricity generating capacity in a specific reference environment. This paper describes how this information can be used to guide resource planning by electric utilities and State public utility commissions (PUCs). First, we discuss the 'second-best' policy environment in which PUCs must operate. We then discuss the use of 'adders' which are a policy tool that many PUCs are currently considering. Then, we introduce and estimate a formal model to calibrate these adders, based on estimates of externalities in order to promote economic efficiency in resource planning and investment decisions.

  15. Thermal-hydraulic Fortran program for steady-state calculations of plate-type fuel research reactors

    Khedr Ahmed

    2008-01-01

    Full Text Available The safety assessment of research and power reactors is a continuous process covering their lifespan and requiring verified and validated codes. Power reactor codes all over the world are well established and qualified against real measuring data and qualified experimental facilities. These codes are usually sophisticated, require special skills and consume a lot of running time. On the other hand, most research reactor codes still require much more data for validation and qualification. It is, therefore, of benefit to any regulatory body to develop its own codes for the review and assessment of research reactors. The present paper introduces a simple, one-dimensional Fortran program called THDSN for steady-state thermal-hydraulic calculations of plate-type fuel research reactors. Besides calculating the fuel and coolant temperature distributions and pressure gradients in an average and hot channel, the program calculates the safety limits and margins against the critical phenomena encountered in research reactors, such as the onset of nucleate boiling, critical heat flux and flow instability. Well known thermal-hydraulic correlations for calculating the safety parameters and several formulas for the heat transfer coefficient have been used. The THDSN program was verified by comparing its results for 2 and 10 MW benchmark reactors with those published in IAEA publications and a good agreement was found. Also, the results of the program are compared with those published for other programs, such as the PARET and TERMIC.

  16. Benchmark calculation for the steady-state temperature distribution of the HTR-10 under full-power operation

    Chen Fubing; Dong Yujie; Zheng Yanhua; Shi Lei; Zhang Zuoyi

    2009-01-01

    Within the framework of a Coordinated Research Project on Evaluation of High Temperature Gas-Cooled Reactor Performance (CRP-5) initiated by the International Atomic Energy Agency (IAEA), the calculation of steady-state temperature distribution of the 10 MW High Temperature Gas-Cooled Reactor-Test Module (HTR-10) under its initial full power experimental operation has been defined as one of the benchmark problems. This paper gives the investigation results obtained by different countries who participate in solving this benchmark problem. The validation works of the THERMIX code used by the Institute of Nuclear and New Energy Technology (INET) are also presented. For the benchmark items defined in this CRP, various calculation results correspond well with each other and basically agree the experimental results. Discrepancies existing among various code results are preliminarily attributed to different methods, models, material properties, and so on used in the computations. Temperatures calculated by THERMIX for the measuring points in the reactor internals agree well with the experimental values. The maximum fuel center temperatures calculated by the participants are much lower than the limited value of 1,230degC. According to the comparison results of code-to-code as well as code-to-experiment, THERMIX is considered to reproduce relatively satisfactory results for the CRP-5 benchmark problem. (author)

  17. The calculation of electron chemical potential and ion charge state and their influence on plasma conductivity in electrical explosion of metal wire

    Shi, Zongqian; Wang, Kun; Li, Yao; Shi, Yuanjie; Wu, Jian; Jia, Shenli

    2014-01-01

    The electron chemical potential and ion charge state (average ion charge and ion distribution) are important parameters in calculating plasma conductivity in electrical explosion of metal wire. In this paper, the calculating method of electron chemical potential and ion charge state is discussed at first. For the calculation of electron chemical potential, the ideal free electron gas model and Thomas-Fermi model are compared and analyzed in terms of the coupling constant of plasma. The Thomas-Fermi ionization model, which is used to calculate ion charge state, is compared with the method based on Saha equation. Furthermore, the influence of electron degenerated energy levels and ion excited states in Saha equation on the ion charge state is also analyzed. Then the influence of different calculating methods of electron chemical potential and ion charge state on plasma conductivity is discussed by applying them in the Lee-More conductivity model

  18. Calculation of the Intensity of electrical field at the end of the loaded path in the solid-state nuclear track detectors by using the numerical calculation of Laplace equations

    Kolahdooz, M.; Abotalebi, A.; Sheikh Aleslam, F.

    2011-01-01

    The goal of this article is calculation of the electric field at the end of loaded path in solid-state track detectors. For the calculation, Laplace-Equation has been solved numerically. By solving the equation, upon considering a specific potential at the boundary of the region, in addition to calculating the electric field at the end of path, the parameters which are affecting the electric field have also been investigated.

  19. Replacement of unsteady heat transfer coefficient by equivalent steady-state one when calculating temperature oscillations in a thermal layer

    Supel'nyak, M. I.

    2017-11-01

    Features of calculation of temperature oscillations which are damped in a surface layer of a solid and which are having a small range in comparison with range of temperature of the fluid medium surrounding the solid at heat transfer coefficient changing in time under the periodic law are considered. For the specified case the equations for approximate definition of constant and oscillating components of temperature field of a solid are received. The possibility of use of appropriately chosen steady-state coefficient when calculating the temperature oscillations instead of unsteady heat-transfer coefficient is investigated. Dependence for definition of such equivalent constant heat-transfer coefficient is determined. With its help the research of temperature oscillations of solids with canonical form for some specific conditions of heat transfer is undertaken. Comparison of the obtained data with results of exact solutions of a problem of heat conductivity by which the limits to applicability of the offered approach are defined is carried out.

  20. BUSH: A computer code for calculating steady state heat transfer in LWR rod bundles under accident conditions

    Shepherd, I.M.

    1982-01-01

    The computer code BUSH has been developed for the calculation of steady state heat transfer in a rod bundle. For a given power, flow and geometry it can calculate the temperatures in the rods, coolant and shroud assuming that at any axial level each rod can be described by one temperature and the coolant fluid is also radially uniform at this level. Heat transfer by convection and radiation are handled and the geometry is flexible enough to model nearly all types of envisaged shroud design for the SUPERSARA test series. The modular way in which BUSH has been written makes it suitable for future development, either within the present BUSH framework or as part of a more advanced code

  1. Water use for electricity in the United States: an analysis of reported and calculated water use information for 2008

    Averyt, K; Meldrum, J; Macknick, J; Newmark, R; Rogers, J; Madden, N; Fisher, J

    2013-01-01

    Water use by the electricity sector represents a significant portion of the United States water budget (41% of total freshwater withdrawals; 3% consumed). Sustainable management of water resources necessitates an accurate accounting of all water demands, including water use for generation of electricity. Since 1985, the Department of Energy (DOE) Energy Information Administration (EIA) has collected self-reported data on water consumption and withdrawals from individual power generators. These data represent the only annual collection of water consumption and withdrawals by the electricity sector. Here, we compile publically available information into a comprehensive database and then calculate water withdrawals and consumptive use for power plants in the US. In effect, we evaluate the quality of water use data reported by EIA for the year 2008. Significant differences between reported and calculated water data are evident, yet no consistent reason for the discrepancies emerges. (letter)

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

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

    1999-01-01

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

  3. Solid hydrogen and deuterium. I. Ground-state energy calculated by a lowest order constrained-variation method

    Pettersen, G.; Oestgaard, E.

    1988-01-01

    The ground-state energy of solid hydrogen and deuterium is calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp H 2 and D 2 are considered, and the calculations are done for five different two-body potentials. For solid H 2 we obtain theoretical results for the ground-state binding energy per particle from -74.9 K at an equilibrium particle density of 0.700 σ -3 or a molar volume of 22.3 cm 3 /mole to -91.3 K at a particle density of 0.725 σ -3 or a molar volume of 21.5 cm 3 /mole, where σ = 2.958 A. The corresponding experimental result is -92.3 K at a particle density of 0.688 σ -3 or a molar volume of 22.7 cm 3 /mole. For solid D 2 we obtain theoretical results for the ground-state binding energy per particle from -125.7 K at an equilibrium particle density of 0.830 σ -3 or a molar volume of 18.8 cm 3 /mole to -140.1 K at a particle density of 0.843 σ -3 or a molar volume of 18.5 cm 3 /mole. The corresponding experimental result is -137.9 K at a particle density of 0.797 σ -3 or a molar volume of 19.6 cm 3 /mole

  4. Enzymatic logic calculation systems based on solid-state electrochemiluminescence and molecularly imprinted polymer film electrodes.

    Lian, Wenjing; Liang, Jiying; Shen, Li; Jin, Yue; Liu, Hongyun

    2018-02-15

    The molecularly imprinted polymer (MIP) films were electropolymerized on the surface of Au electrodes with luminol and pyrrole (PY) as the two monomers and ampicillin (AM) as the template molecule. The electrochemiluminescence (ECL) intensity peak of polyluminol (PL) of the AM-free MIP films at 0.7V vs Ag/AgCl could be greatly enhanced by AM rebinding. In addition, the ECL signals of the MIP films could also be enhanced by the addition of glucose oxidase (GOD)/glucose and/or ferrocenedicarboxylic acid (Fc(COOH) 2 ) in the testing solution. Moreover, Fc(COOH) 2 exhibited cyclic voltammetric (CV) response at the AM-free MIP film electrodes. Based on these results, a binary 3-input/6-output biomolecular logic gate system was established with AM, GOD and Fc(COOH) 2 as inputs and the ECL responses at different levels and CV signal as outputs. Some functional non-Boolean logic devices such as an encoder, a decoder and a demultiplexer were also constructed on the same platform. Particularly, on the basis of the same system, a ternary AND logic gate was established. The present work combined MIP film electrodes, the solid-state ECL, and the enzymatic reaction together, and various types of biomolecular logic circuits and devices were developed, which opened a novel avenue to construct more complicated bio-logic gate systems. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Using ensemble models to identify and apportion heavy metal pollution sources in agricultural soils on a local scale

    Wang, Qi; Xie, Zhiyi; Li, Fangbai

    2015-01-01

    This study aims to identify and apportion multi-source and multi-phase heavy metal pollution from natural and anthropogenic inputs using ensemble models that include stochastic gradient boosting (SGB) and random forest (RF) in agricultural soils on the local scale. The heavy metal pollution sources were quantitatively assessed, and the results illustrated the suitability of the ensemble models for the assessment of multi-source and multi-phase heavy metal pollution in agricultural soils on the local scale. The results of SGB and RF consistently demonstrated that anthropogenic sources contributed the most to the concentrations of Pb and Cd in agricultural soils in the study region and that SGB performed better than RF. - Highlights: • Ensemble models including stochastic gradient boosting and random forest are used. • The models were verified by cross-validation and SGB performed better than RF. • Heavy metal pollution sources on a local scale are identified and apportioned. • Models illustrate good suitability in assessing sources in local-scale agricultural soils. • Anthropogenic sources contributed most to soil Pb and Cd pollution in our case. - Multi-source and multi-phase pollution by heavy metals in agricultural soils on a local scale were identified and apportioned.

  6. Three electron beams from a laser-plasma wakefield accelerator and the energy apportioning question

    Yang, X; Reboredo Gil, David; Welsh, Gregor H; Li, Y.F; Cipiccia, Silvia; Ersfeld, Bernhard; Grant, D. W; Grant, P. A; Islam, Muhammad; Tooley, M.B; Vieux, Gregory; Wiggins, Sally; Sheng, Zheng-Ming; Jaroszynski, Dino

    2017-01-01

    Laser-wakefield accelerators are compact devices capable of delivering ultra-short electron bunches with pC-level charge and MeV-GeV energy by exploiting the ultra-high electric fields arising from the interaction of intense laser pulses with plasma. We show experimentally and through numerical simulations that a high-energy electron beam is produced simultaneously with two stable lowerenergy beams that are ejected in oblique and counter-propagating directions, typically carrying off 5–10% of the initial laser energy. A MeV, 10s nC oblique beam is ejected in a 30°–60° hollow cone, which is filled with more energetic electrons determined by the injection dynamics. A nC-level, 100s keV backward-directed beam is mainly produced at the leading edge of the plasma column. We discuss the apportioning of absorbed laser energy amongst the three beams. Knowledge of the distribution of laser energy and electron beam charge, which determine the overall efficiency, is important for various applications of laser-wake...

  7. THE USE OF THE FINITE DIFFERENCE METHOD FOR CALCULATION OF ELECTRONIC STATES IN MIS-STRUCTURE WITH SINGLE DONOR 1

    E. A. Levchuk

    2018-01-01

    Full Text Available Numerical modeling of electronic state evolution due to non-uniform external electric field in the structure metal-insulator-semiconductor with solitary donor center is carried out. Considering a nanometer disc-shaped gate as a source of the electric field, the problem for the Laplace equation in multilayered medium is solved numerically to determine the distribution of the gate potential. The energy spectrum of a bound electron is calculated from the problem for the stationary Schrödinger equation. Finite difference schemes are constructed to solve both the problems. Difference scheme for the Schrödinger equation takes into account cusp condition for the wave function at the donor location. To solve the problem for the Laplace equation, asymptotic boundary conditions for approximating the external field potential at large distances from the gate in different layers are suggested. These conditions allow to reduce the calculation domain for the electrostatic problem essentially. The effect of the boundary conditions on the accuracy of calculating the potential and energies is investigated. Using the developed difference schemes, the dependences of the energy spectrum of the bound electron on the gate potential are calculated, and the values of critical potential at which the wave function of the electron is relocated are determined. It has been found on the basis of calculation results, that governing parameter for the description of electronic behavior is the potential difference between the donor and semiconductor surface. It has been shown that critical potential difference does not depend on dielectric thickness and permittivity.

  8. Observation of high-spin states in the N=84 nucleus 152Er and comparison with shell-model calculations

    Kuhnert, A.; Alber, D.; Grawe, H.; Kluge, H.; Maier, K.H.; Reviol, W.; Sun, X.; Beck, E.M.; Byrne, A.P.; Huebel, H.; Bacelar, J.C.; Deleplanque, M.A.; Diamond, R.M.; Stephens, F.S.

    1992-01-01

    High-spin states in 152 Er have been populated through the 116 Sn( 40 Ar,4n) 152 Er reaction. Prompt and delayed γ-γ-γ-t and γ-e-t coincidences have been measured. Levels and transitions are assigned up to an excitation energy of 15 MeV and spin and parities up to 28 + at 9.7 MeV. A new isomer [t 1/2 =11(1) ns] has been observed at 13.4 MeV. The results are discussed in comparison with neighboring nuclei and with shell-model calculations

  9. RAP-3A Computer code for thermal and hydraulic calculations in steady state conditions for fuel element clusters

    Popescu, C.; Biro, L.; Iftode, I.; Turcu, I.

    1975-10-01

    The RAP-3A computer code is designed for calculating the main steady state thermo-hydraulic parameters of multirod fuel clusters with liquid metal cooling. The programme provides a double accuracy computation of temperatures and axial enthalpy distributions of pressure losses and axial heat flux distributions in fuel clusters before boiling conditions occur. Physical and mathematical models as well as a sample problem are presented. The code is written in FORTRAN-4 language and is running on a IBM-370/135 computer

  10. State equation approximation of transfer matrices and its application to the phase domain calculation of electromagnetic transients

    Soysal, A.O.; Semlyen, A.

    1994-01-01

    A general methodology is presented for the state equation approximation of a multiple input-output linear system from transfer matrix data. A complex transformation matrix, obtained by eigen analysis at a fixed frequency, is used for diagonalization of the transfer matrix over the whole frequency range. A scalar estimation procedure is applied for identification of the modal transfer functions. The state equations in the original coordinates are obtained by inverse transformation. An iterative Gauss-Newton refinement process is used to reduce the overall error of the approximation. The developed methodology is applied to the phase domain modeling of untransposed transmission lines. The approach makes it possible to perform EMTP calculations directly in the phase domain. This results in conceptual simplification and savings in computation time since modal transformations are not needed in the sequences of the transient analysis. The presented procedure is compared with the conventional modal approach in terms of accuracy and computation time

  11. Calculation of Ground State Rotational Populations for Kinetic Gas Homonuclear Diatomic Molecules including Electron-Impact Excitation and Wall Collisions

    Farley, David R.

    2010-01-01

    A model has been developed to calculate the ground-state rotational populations of homonuclear diatomic molecules in kinetic gases, including the effects of electron-impact excitation, wall collisions, and gas feed rate. The equations are exact within the accuracy of the cross sections used and of the assumed equilibrating effect of wall collisions. It is found that the inflow of feed gas and equilibrating wall collisions can significantly affect the rotational distribution in competition with non-equilibrating electron-impact effects. The resulting steady-state rotational distributions are generally Boltzmann for N (ge) 3, with a rotational temperature between the wall and feed gas temperatures. The N = 0,1,2 rotational level populations depend sensitively on the relative rates of electron-impact excitation versus wall collision and gas feed rates.

  12. Method for calculating the steady-state distribution of tritium in a molten-salt breeder reactor plant

    Briggs, R.B.; Nestor, C.W.

    1975-04-01

    Tritium is produced in molten salt reactors primarily by fissioning of uranium and absorption of neutrons by the constituents of the fuel carrier salt. At the operating temperature of a large power reactor, tritium is expected to diffuse from the primary system through pipe and vessel walls to the surroundings and through heat exchanger tubes into the secondary system which contains a coolant salt. Some tritium will pass from the secondary system into the steam power system. This report describes a method for calculating the steady state distribution of tritium in a molten salt reactor plant and a computer program for making the calculations. The method takes into account the effects of various processes for removing tritium, the addition of hydrogen or hydrogenous compounds to the primary and secondary systems, and the chemistry of uranium in the fuel salt. Sample calculations indicate that 30 percent or more of the tritium might reach the steam system in a large power reactor unless special measures are taken to confine the tritium. (U.S.)

  13. Reduced dimension rovibrational variational calculations of the S1 state of C2H2. I. Methodology and implementation

    Changala, P. Bryan

    2014-01-01

    The bending and torsional degrees of freedom in S 1 acetylene, C 2 H 2 , are subject to strong vibrational resonances and rovibrational interactions, which create complex vibrational polyad structures even at low energy. As the internal energy approaches that of the barrier to cis-trans isomerization, these energy level patterns undergo further large-scale reorganization that cannot be satisfactorily treated by traditional models tied to local minima of the potential energy surface for nuclear motion. Experimental spectra in the region near the cis-trans transition state have revealed these complicated new patterns. In order to understand near-barrier spectroscopic observations and to predict the detailed effects of cis-trans isomerization on the rovibrational energy level structure, we have performed reduced dimension rovibrational variational calculations of the S 1 state. In this paper, we present the methodological details, several of which require special care. Our calculation uses a high accuracy ab initio potential surface and a fully symmetrized extended complete nuclear permutation inversion group theoretical treatment of a multivalued internal coordinate system that is appropriate for large amplitude bending and torsional motions. We also discuss the details of the rovibrational basis functions and their symmetrization, as well as the use of a constrained reduced dimension rovibrational kinetic energy operator

  14. Apportioning global and non-global components of mercury deposition through (210)Pb indexing.

    Lamborg, Carl H; Engstrom, Daniel R; Fitzgerald, William F; Balcom, Prentiss H

    2013-03-15

    Our previous work has documented a correlation between Hg concentrations and (210)Pb activity measured in wet deposition that might be used to help apportion sources of Hg in precipitation. Here we present the results of a 27-month precipitation collection effort using co-located samplers for Hg and (210)Pb designed to assess this hypothesis. Study sites were located on the east and west coasts of North America, in the continental interior, and on the Florida Peninsula. Relatively high variability in Hg/(210)Pb ratios was found at all sites regionally and seasonally (e.g., overall: 0.99-9.13ngdpm(-1)). The ratio of average volume-weighted Hg concentrations and (210)Pb activities showed consistent trends (higher in impacted area), with Glacier Bay in southeast Alaska, exhibiting the lowest value. Assuming that Glacier Bay represents a benchmark for a site with no regional contribution, we estimate less than 50% of the Hg input was "global" at the Seattle and Florida sites. Differences in Hg/(210)Pb in wet deposition could be due to either a regional/local source contribution of Hg, or a regional/local enhancement in the removal of Hg from the atmosphere (i.e., oxidants), however, this approach is not capable of discerning between these two possibilities. Thus, this method of source apportionment represents an estimate of the maximal amount of Hg contributed by regional sources and may be limited in regions of deep convective mixing. Copyright © 2012 Elsevier B.V. All rights reserved.

  15. Apports de la simulation multi-agents à l’étude des processus de diffusion

    Eric Daudé

    2004-02-01

    Full Text Available Cet article présente les principaux apports d’une approche individu-centrée pour modéliser et simuler les processus de diffusion dans l’espace géographique. L’intérêt d’une telle approche est discuté au regard des limites d’une modélisation d'échelle macro-géographique traditionnellement employée pour décrire de tels phénomènes. L’équation logistique est présentée comme un exemple représentatif de cette catégorie de modèle. Les modèles de simulation à base d’agents représentent une alternative possible à une approche macro-géographique des phénomènes de diffusion. Associés aux théories de l’auto-organisation, on postule que les phénomènes observés à un certain niveau sont le résultat des nombreuses interactions qui se produisent à un ou plusieurs niveaux inférieurs. En tant qu’outil de simulation prédisposé à l’analyse de telles dynamiques, les systèmes multi-agents sont brièvement présentés. Cet article se termine par une application, la modélisation et la simulation de la diffusion d’une innovation agricole (le modèle d'Hägerstrand revisité.

  16. The categorisation of dysthymic disorder: can its constituents be meaningfully apportioned?

    Rhebergen, Didi; Graham, Rebecca; Hadzi-Pavlovic, Dusan; Stek, Max; Friend, Paul; Barrett, Melissa; Parker, Gordon

    2012-12-20

    Since its introduction in DSM-III, the validity of dysthymia has been debated. Our objective is to further examine the concept of dysthymia in an outpatient sample, and explore whether its constituents can be meaningfully apportioned. 318 patients attending the Black Dog Institute Depression Clinic were assessed by the Mini-International Neuropsychiatric Interview, and completed several self-report measures, in addition to a clinical assessment by an Institute psychiatrist. The characteristics of patients with major depressive disorder (MDD), dysthymic disorder and double depression were examined. Latent Class Analysis (LCA) and Latent Profile Analysis (LPA) were then conducted with the aim of detecting distinct classes based on depressive symptomatology and personality domains, respectively. Finally, clinicians' formulations of the study patients were examined. Depression groups mainly differed on parameters of severity. Although LCA and LPA analyses indicated the presence of distinct classes, these only moderately correlated with the MINI-diagnosed groups. Finally, there was evidence for considerable heterogeneity within clinicians' formulations of dysthymia. Inadequate sample numbers for various measures limited the power of the LPA and our sample was weighted to patients with a more severe depressive condition which may affect the detection of a distinct 'dysthymic' personality profile. Despite employing a variety of techniques, we were unable to obtain a clear homogeneous picture of dysthymia. Rather, there was evidence for a distinct heterogeneity in clinician-derived diagnoses. These findings allude to the questionable discriminant validity of dysthymia and may encourage future research and discussion on this important topic. Copyright © 2012 Elsevier B.V. All rights reserved.

  17. Characterisation of different polymorphs of tris(8-hydroxyquinolinatoaluminium(III using solid-state NMR and DFT calculations

    Periasamy N

    2009-11-01

    Full Text Available Abstract Background Organic light emitting devices (OLED are becoming important and characterisation of them, in terms of structure, charge distribution, and intermolecular interactions, is important. Tris(8-hydroxyquinolinato-aluminium(III, known as Alq3, an organomettalic complex has become a reference material of great importance in OLED. It is important to elucidate the structural details of Alq3 in its various isomeric and solvated forms. Solid-state nuclear magnetic resonance (NMR is a useful tool for this which can also complement the information obtained with X-ray diffraction studies. Results We report here 27Al one-dimensional (1D and two-dimensional (2D multiple-quantum magic-angle spinning (MQMAS NMR studies of the meridional (α-phase and the facial (δ-phase isomeric forms of Alq3. Quadrupolar parameters are estimated from the 1D spectra under MAS and anisotropic slices of the 2D spectra and also calculated using DFT (density functional theory quantum-chemical calculations. We have also studied solvated phase of Alq3 containing ethanol in its lattice. We show that both the XRD patterns and the quadrupolar parameters of the solvated phase are different from both the α-phase and the δ-phase, although the fluorescence emission shows no substantial difference between the α-phase and the solvated phase. Moreover, we have shown that after the removal of ethanol from the matrix the solvated Alq3 has similar XRD patterns and quadrupolar parameters to that of the α-phase. Conclusion The 2D MQMAS experiments have shown that all the different modifications of Alq3 have 27Al in single unique crystallographic site. The quadrupolar parameters predicted using the DFT calculation under the isodensity polarisable continuum model resemble closely the experimentally obtained values. The solvated phase of Alq3 containing ethanol has structural difference from the α-phase of Alq3 (containing meridional isomer from the solid-state NMR studies

  18. Characterisation of different polymorphs of tris(8-hydroxyquinolinato)aluminium(III) using solid-state NMR and DFT calculations.

    Goswami, Mithun; Nayak, Pabitra K; Periasamy, N; Madhu, P K

    2009-11-09

    Organic light emitting devices (OLED) are becoming important and characterisation of them, in terms of structure, charge distribution, and intermolecular interactions, is important. Tris(8-hydroxyquinolinato)-aluminium(III), known as Alq3, an organomettalic complex has become a reference material of great importance in OLED. It is important to elucidate the structural details of Alq3 in its various isomeric and solvated forms. Solid-state nuclear magnetic resonance (NMR) is a useful tool for this which can also complement the information obtained with X-ray diffraction studies. We report here 27Al one-dimensional (1D) and two-dimensional (2D) multiple-quantum magic-angle spinning (MQMAS) NMR studies of the meridional (alpha-phase) and the facial (delta-phase) isomeric forms of Alq3. Quadrupolar parameters are estimated from the 1D spectra under MAS and anisotropic slices of the 2D spectra and also calculated using DFT (density functional theory) quantum-chemical calculations. We have also studied solvated phase of Alq3 containing ethanol in its lattice. We show that both the XRD patterns and the quadrupolar parameters of the solvated phase are different from both the alpha-phase and the delta-phase, although the fluorescence emission shows no substantial difference between the alpha-phase and the solvated phase. Moreover, we have shown that after the removal of ethanol from the matrix the solvated Alq3 has similar XRD patterns and quadrupolar parameters to that of the alpha-phase. The 2D MQMAS experiments have shown that all the different modifications of Alq3 have 27Al in single unique crystallographic site. The quadrupolar parameters predicted using the DFT calculation under the isodensity polarisable continuum model resemble closely the experimentally obtained values. The solvated phase of Alq3 containing ethanol has structural difference from the alpha-phase of Alq3 (containing meridional isomer) from the solid-state NMR studies. Solid-state NMR can hence be

  19. Electronic states and nature of bonding of the molecule PdGe by all electron ab initio HF–CI calculations and mass spectrometric equilibrium experiments

    Shim, Irene; Kingcade, Joseph E. , Jr.; Gingerich, Karl A.

    1986-01-01

    In the present work we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of six electronic states of the PdGe molecule. The molecule is predicted to have a 3Pi ground state and two low-lying excited states 3Sigma− and 1Sigma+. The electronic structure...

  20. KKR-CPA calculations of density of states and soft X-ray emission from disordered Li-Mg alloys

    Rajput, S.S.; Singru, R.M.; Prasad, R.

    1994-01-01

    The density of states (DOS) and soft X-ray spectra from disordered Li 1-x Mg x alloys have been calculated by using the charge self-consistent KKR-CPA method. We find that the DOS at the Fermi energy (E F ) shows an interesting behaviour as a function of x; it first increases in the range x=0.0 to 0.14, then shows a flat behaviour in the range x approx. 0.14 to 0.20 and finally decreases smoothly from x=0.20 to 0.60. We show that this behaviour of the DOS is related to the development of a neck in the Fermi surface and its smearing due to disorder scattering. Theoretical results for the soft X-ray emission spectra are compared with experimental results and are found to be in good accord. (author). 14 refs, 4 figs, 1 tab

  1. Equation of state calculations for two-dimensional dust coulomb crystal at near zero temperature by molecular dynamics simulations

    Djouder, M., E-mail: djouder-madjid@ummto.dz; Kermoun, F.; Mitiche, M. D.; Lamrous, O. [Laboratoire de Physique et Chimie Quantique, Université Mouloud Mammeri Tizi-Ouzou, BP 17 RP, 15000 Tizi-Ouzou (Algeria)

    2016-01-15

    Dust particles observed in universe as well as in laboratory and technological plasma devices are still under investigation. At low temperature, these particles are strongly negatively charged and are able to form a 2D or 3D coulomb crystal. In this work, our aim was to check the ideal gas law validity for a 2D single-layer dust crystal recently reported in the literature. For this purpose, we have simulated, using the molecular dynamics method, its thermodynamic properties for different values of dust particles number and confinement parameters. The obtained results have allowed us to invalidate the ideal gas behaviour and to propose an effective equation of state which assumes a near zero dust temperature. Furthermore, the value of the calculated sound velocity was found to be in a good agreement with experimental data published elsewhere.

  2. Development of a method for calculating steady-state equipment sensible heat ratio of direct expansion air conditioning units

    Xia Liang; Chan, M.Y.; Deng Shiming

    2008-01-01

    A complete set of calculation method for steady-state equipment sensible heat ratio (SHR) for a direct expansion (DX) cooling coil has been developed and reported. The method was based on the fundamentals of energy conservation and heat and mass transfer taking place in the DX cooling coil, and was experimentally validated using an experimental DX A/C rig. With the method developed, the effect of refrigerant evaporating temperature at fixed inlet air conditions on equipment SHR has been theoretically analyzed. The validated method can be useful in further studying the inherent operating characteristics of a DX air conditioning (A/C) unit and in developing suitable control strategies for achieving higher energy efficiency and better indoor thermal environment

  3. On the calculation of steady-state loss probabilities in the GI/G/2/0 queue

    Igor N. Kovalenko

    1994-01-01

    Full Text Available This paper considers methods for calculating the steady-state loss probability in the GI/G/2/0 queue. A previous study analyzed this queue in discrete time and this led to an efficient, numerical approximation scheme for continuous-time systems. The primary aim of the present work is to provide an alternative approach by analyzing the GI/ME/2/0 queue; i.e., assuming that the service time can be represented by a matrix-exponential distribution. An efficient computational scheme based on this method is developed and some numerical examples are studied. Some comparisons are made with the discrete-time approach, and the two methods are seen to be complementary.

  4. Equation of state calculations for two-dimensional dust coulomb crystal at near zero temperature by molecular dynamics simulations

    Djouder, M.; Kermoun, F.; Mitiche, M. D.; Lamrous, O.

    2016-01-01

    Dust particles observed in universe as well as in laboratory and technological plasma devices are still under investigation. At low temperature, these particles are strongly negatively charged and are able to form a 2D or 3D coulomb crystal. In this work, our aim was to check the ideal gas law validity for a 2D single-layer dust crystal recently reported in the literature. For this purpose, we have simulated, using the molecular dynamics method, its thermodynamic properties for different values of dust particles number and confinement parameters. The obtained results have allowed us to invalidate the ideal gas behaviour and to propose an effective equation of state which assumes a near zero dust temperature. Furthermore, the value of the calculated sound velocity was found to be in a good agreement with experimental data published elsewhere

  5. THE CALCULATION OF STRESS-STRAIN STATE OF THREE-LAYER BEAM TAKING INTO ACCOUNT EDGE EFFECTS

    Kh. M. Muselemov

    2015-01-01

    Full Text Available The work is dedicated to the calculation of the stress-strain state (SSS of the three-layer beam (TLB subject to boundary effects.In this paper, a system of differential equations of equilibrium of the threelayer beam. To solve these equations, it is necessary to know the 12 boundary conditions, co-which depend on support conditions and loading of sandwich beams under study. This system of equations is solved by the application package of mathematical modeling "Maple 5.4." The solution of this system we obtain expressions for determining de-formations and stress all components (bearing layers and filler, a three-layer beam anywhere under specified conditions of fastening the ends of the beam and its loading. 

  6. FRAPCON-2: A Computer Code for the Calculation of Steady State Thermal-Mechanical Behavior of Oxide Fuel Rods

    Berna, G. A; Bohn, M. P.; Rausch, W. N.; Williford, R. E.; Lanning, D. D.

    1981-01-01

    FRAPCON-2 is a FORTRAN IV computer code that calculates the steady state response of light Mater reactor fuel rods during long-term burnup. The code calculates the temperature, pressure, deformation, and tai lure histories of a fuel rod as functions of time-dependent fuel rod power and coolant boundary conditions. The phenomena modeled by the code include (a) heat conduction through the fuel and cladding, (b) cladding elastic and plastic deformation, (c) fuel-cladding mechanical interaction, (d) fission gas release, (e} fuel rod internal gas pressure, (f) heat transfer between fuel and cladding, (g) cladding oxidation, and (h) heat transfer from cladding to coolant. The code contains necessary material properties, water properties, and heat transfer correlations. FRAPCON-2 is programmed for use on the CDC Cyber 175 and 176 computers. The FRAPCON-2 code Is designed to generate initial conditions for transient fuel rod analysis by either the FRAP-T6 computer code or the thermal-hydraulic code, RELAP4/MOD7 Version 2.

  7. Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2014-09-28

    The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe(3+), high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)6](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

  8. Le rapprochement Chercheur-Consultant en aménagement du territoire : un apport à haute valeur ajoutée ?

    Christine Chemin

    2010-02-01

    Full Text Available En aménagement du territoire, de nouvelles pratiques partenariales semblent émerger lors de la réalisation d'expertises (études, ingénierie de projets, audits, etc.. Si le recours aux cabinets-conseils – au Consultant – et aux laboratoires scientifiques – au Chercheur – par les services de l'Etat ou les collectivités territoriales existe depuis de nombreuses années, le rapprochement et le partenariat entre les consultants et les chercheurs est récent. Certes, cette pratique n’est pas encore systématique en aménagement du territoire mais elle constitue, selon les commanditaires publics, un apport à haute valeur ajoutée dans les prestations de services.In urban planning new partnership practices seem to appear through the realization of expertises (studies, projects engineering, audits…. Although the appeal to consulting firms – to consultants – and in the scientific laboratories – to researchers – by the State services or local government, exists for a long time now, the partnership between consultants and researchers is recent. Even though this partnership is not systematic in urban planning, it brings a contribution with a high added value in the services, according to the public partners.

  9. Leading relativistic corrections for atomic P states calculated with a finite-nuclear-mass approach and all-electron explicitly correlated Gaussian functions

    Stanke, Monika; Bralin, Amir; Bubin, Sergiy; Adamowicz, Ludwik

    2018-01-01

    In this work we report progress in the development and implementation of quantum-mechanical methods for calculating bound ground and excited states of small atomic systems. The work concerns singlet states with the L =1 total orbital angular momentum (P states). The method is based on the finite-nuclear-mass (non-Born-Oppenheimer; non-BO) approach and the use of all-particle explicitly correlated Gaussian functions for expanding the nonrelativistic wave function of the system. The development presented here includes derivation and implementation of algorithms for calculating the leading relativistic corrections for singlet states. The corrections are determined in the framework of the perturbation theory as expectation values of the corresponding effective operators using the non-BO wave functions. The method is tested in the calculations of the ten lowest 1P states of the helium atom and the four lowest 1P states of the beryllium atom.

  10. 76 FR 34270 - Federal-State Extended Benefits Program-Methodology for Calculating “on” or “off” Total...

    2011-06-13

    ... requirement. The Department plans to promulgate regulations about this methodology in the near future. In the...--Methodology for Calculating ``on'' or ``off'' Total Unemployment Rate Indicators for Purposes of Determining..., Labor. ACTION: Notice. SUMMARY: UIPL 16-11 informs states of the methodology used to calculate the ``on...

  11. ESIprot: a universal tool for charge state determination and molecular weight calculation of proteins from electrospray ionization mass spectrometry data.

    Winkler, Robert

    2010-02-01

    Electrospray ionization (ESI) ion trap mass spectrometers with relatively low resolution are frequently used for the analysis of natural products and peptides. Although ESI spectra of multiply charged protein molecules also can be measured on this type of devices, only average spectra are produced for the majority of naturally occurring proteins. Evaluating such ESI protein spectra would provide valuable information about the native state of investigated proteins. However, no suitable and freely available software could be found which allows the charge state determination and molecular weight calculation of single proteins from average ESI-MS data. Therefore, an algorithm based on standard deviation optimization (scatter minimization) was implemented for the analysis of protein ESI-MS data. The resulting software ESIprot was tested with ESI-MS data of six intact reference proteins between 12.4 and 66.7 kDa. In all cases, the correct charge states could be determined. The obtained absolute mass errors were in a range between -0.2 and 1.2 Da, the relative errors below 30 ppm. The possible mass accuracy allows for valid conclusions about the actual condition of proteins. Moreover, the ESIprot algorithm demonstrates an extraordinary robustness and allows spectral interpretation from as little as two peaks, given sufficient quality of the provided m/z data, without the necessity for peak intensity data. ESIprot is independent from the raw data format and the computer platform, making it a versatile tool for mass spectrometrists. The program code was released under the open-source GPLv3 license to support future developments of mass spectrometry software. Copyright 2010 John Wiley & Sons, Ltd.

  12. Estimating the Number of Heterosexual Persons in the United States to Calculate National Rates of HIV Infection.

    Amy Lansky

    Full Text Available This study estimated the proportions and numbers of heterosexuals in the United States (U.S. to calculate rates of heterosexually acquired human immunodeficiency virus (HIV infection. Quantifying the burden of disease can inform effective prevention planning and resource allocation.Heterosexuals were defined as males and females who ever had sex with an opposite-sex partner and excluded those with other HIV risks: persons who ever injected drugs and males who ever had sex with another man. We conducted meta-analysis using data from 3 national probability surveys that measured lifetime (ever sexual activity and injection drug use among persons aged 15 years and older to estimate the proportion of heterosexuals in the United States population. We then applied the proportion of heterosexual persons to census data to produce population size estimates. National HIV infection rates among heterosexuals were calculated using surveillance data (cases attributable to heterosexual contact in the numerators and the heterosexual population size estimates in the denominators.Adult and adolescent heterosexuals comprised an estimated 86.7% (95% confidence interval: 84.1%-89.3% of the U.S. population. The estimate for males was 84.1% (CI: 81.2%-86.9% and for females was 89.4% (95% CI: 86.9%-91.8%. The HIV diagnosis rate for 2013 was 5.2 per 100,000 heterosexuals and the rate of persons living with diagnosed HIV infection in 2012 was 104 per 100,000 heterosexuals aged 13 years or older. Rates of HIV infection were >20 times as high among black heterosexuals compared to white heterosexuals, indicating considerable disparity. Rates among heterosexual men demonstrated higher disparities than overall population rates for men.The best available data must be used to guide decision-making for HIV prevention. HIV rates among heterosexuals in the U.S. are important additions to cost effectiveness and other data used to make critical decisions about resources for

  13. Calculation of the real states of Ignalina NPP Unit 1 and Unit 2 RBMK-1500 reactors in the verification process of QUABOX/CUBBOX code

    Bubelis, E.; Pabarcius, R.; Demcenko, M.

    2001-01-01

    Calculations of the main neutron-physical characteristics of RBMK-1500 reactors of Ignalina NPP Unit 1 and Unit 2 were performed, taking real reactor core states as the basis for these calculations. Comparison of the calculation results, obtained using QUABOX/CUBBOX code, with experimental data and the calculation results, obtained using STEPAN code, showed that all the main neutron-physical characteristics of the reactors of Unit 1 and Unit 2 of Ignalina NPP are in the safe deviation range of die analyzed parameters, and that reactors of Ignalina NPP, during the process of the reactor core composition change, are operated in a safe and stable manner. (author)

  14. Estimation of ground and excited-state dipole moments of 1, 2-diazines by solvatochromic method and quantum-chemical calculation

    Manohara, S.R.; Kumar, V. Udaya; Shivakumaraiah

    2013-01-01

    chemical calculations using the DFT method by adopting B3LYP/6-31G* level of theory (Gaussian 03) and using the AM1 method (Chem3D Ultra 8.0). It was observed that, dipole moments of diazines in the excited-state (μe) were greater than the corresponding ground-state values (μg), indicating a substantial...

  15. The variational cellular method for quantum mechanical applications : calculations of the ground and excited states of F2 and Ne2 molecules

    Leite, J.R.; Fazzio, A.; Lima, M.A.P.; Dias, A.M.; Rosato, A.; Segre, E.R.A.

    1980-12-01

    A self-consistent calculation based on the Variational Cellular Method is performed on the F 2 and Ne 2 molecules. The potential curve for the group state and for excited states of these molecules are determined. Spectroscopic constants related to the potential curves are also obtained. (Author) [pt

  16. Apports spontanés en acides gras oméga 3 chez des diabétiques de type 2 tunisiens

    Jamoussi Henda

    2014-09-01

    Full Text Available Il est admis à l’unanimité que les acides gras oméga 3 ont de multiples bénéfices pour la santé et plus précisément des effets protecteurs contre les maladies cardiovasculaires et neurodégénératives. L’objectif de ce travail était d’estimer les apports spontanés en acides alphalinolénique (ALA, docosahexaénoïque (DHA, éicosapentaénoïque (EPA et linoléique (LA. Cette étude d’observation a été réalisée auprès de 42 diabétiques de type 2 (21 hommes et 21 femmes âgés de 30 à 75 ans. L’estimation des apports en acides gras a été réalisée en utilisant la méthode d’enregistrement sur sept jours. Les résultats ont montré que l’apport moyen en ALA était de 0,99 ± 0,40 g/j soit 0,42 ± 0,13 % de l’apport énergétique total (AET. Aucun de nos patients n’avait un apport suffisant en ALA. Les apports quotidiens moyens en DHA et en EPA étaient respectivement de 90,0 ± 85 mg/j et de 83,5 ± 80 mg/j. Quant à la contribution des aliments aux apports en EPA et en DHA, les poissons et les fruits de mer représentaient la part la plus importante (57 % de ces deux acides gras. Nos résultats appellent à renforcer l’éducation nutritionnelle des diabétiques afin d’augmenter les apports en acides gras oméga 3 et d’assurer un rapport LA/ALA optimal qui contribuerait à la prévention des maladies cardiovasculaires.

  17. Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

    Soleyman Majidi

    Full Text Available In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone–Wales (SW defects in SnC nanosheets by using density-functional theory (DFT. We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV. Keywords: SnC nanosheets, Density-functional theory, First-principles calculations, Electronic density of states, Band gap

  18. Steady-State Flammable Gas Release Rate Calculation And Lower Flammability Level Evaluation For Hanford Tank Waste

    Meacham, J.E.

    2008-01-01

    This report assesses the steady state flammability level under off normal ventilation conditions in the tank headspace for 28 double-shell tanks (DST) and 149 single shell-tanks (SST) at the Hanford Site. Flammability was calculated using estimated gas release rates, Le Chatelier's rule, and lower flammability limits of fuels in an air mixture. This revision updates the hydrogen generation rate input data for al1 177 tanks using waste composition information from the Best Basis Inventory Detail Report (data effective as of August 4,2008). Assuming only barometric breathing, the shortest time to reach 25% of the lower flammability limit is 13 days for DSTs (i.e., tank 241-AZ-102) and 36 days for SSTs (i.e., tank 241-B-203). Assuming zero ventilation, the shortest time to reach 25% of the lower flammability limit is 12 days for DSTs (i.e., tank 241-AZ-102) and 34 days for SSTs (i.e., tank 241-B-203).

  19. Steady-State Flammable Gas Release Rate Calculation And Lower Flammability Level Evaluation For Hanford Tank Waste

    Meacham, J.E.

    2009-01-01

    This report assesses the steady state flammability level under off normal ventilation conditions in the tank headspace for 28 double-shell tanks (DST) and 149 single shell-tanks (SST) at the Hanford Site. Flammability was calculated using estimated gas release rates, Le Chatelier's rule, and lower flammability limits of fuels in an air mixture. This revision updates the hydrogen generation rate input data for all 177 tanks using waste composition information from the Best Basis Inventory Detail Report (data effective as of August 4,2008). Assuming only barometric breathing, the shortest time to reach 25% of the lower flammability limit is 11 days for DSTs (i.e., tank 241-AZ-10l) and 36 days for SSTs (i.e., tank 241-B-203). Assuming zero ventilation, the shortest time to reach 25% of the lower flammability limit is 10 days for DSTs (i.e., tank 241-AZ-101) and 34 days for SSTs (i.e., tank 241-B-203).

  20. Development of a steady-state calculation model for the KALIMER PDRC(Passive Decay Heat Removal Circuit)

    Chang, Won Pyo; Ha, Kwi Seok; Jeong, Hae Yong; Kwon, Young Min; Eoh, Jae Hyuk; Lee, Yong Bum

    2003-06-01

    A sodium circuit has usually featured for a Liquid Metal Reactor(LMR) using sodium as coolant to remove the decay heat ultimately under accidental conditions because of its high reliability. Most of the system codes used for a Light Water Reactor(LWR) analysis is capable of calculating natural circulation within such circuit, but the code currently used for the LMR analysis does not feature stand alone capability to simulate the natural circulation flow inside the circuit due to its application limitation. To this end, the present study has been carried out because the natural circulation analysis for such the circuit is realistically raised for the design with a new concept. The steady state modeling is presented in this paper, development of a transient model is also followed to close the study. The incompressibility assumption of sodium which allow the circuit to be modeled with a single flow, makes the model greatly simplified. Models such as a heat exchanger developed in the study can be effectively applied to other system analysis codes which require such component models

  1. Summary of workshop 'Theory Meets Industry' - the impact of ab initio solid state calculations on industrial materials research

    Wimmer, E

    2008-01-01

    A workshop, 'Theory Meets Industry', was held on 12-14 June 2007 in Vienna, Austria, attended by a well balanced number of academic and industrial scientists from America, Europe, and Japan. The focus was on advances in ab initio solid state calculations and their practical use in industry. The theoretical papers addressed three dominant themes, namely (i) more accurate total energies and electronic excitations (ii) more complex systems, and (iii) more diverse and accurate materials properties. Hybrid functionals give some improvements in energies, but encounter difficulties for metallic systems. Quantum Monte Carlo methods are progressing, but no clear breakthrough is on the horizon. Progress in order-N methods is steady, as is the case for efficient methods for exploring complex energy hypersurfaces and large numbers of structural configurations. The industrial applications were dominated by materials issues in energy conversion systems, the quest for hydrogen storage materials, improvements of electronic and optical properties of microelectronic and display materials, and the simulation of reactions on heterogeneous catalysts. The workshop is a clear testimony that ab initio computations have become an industrial practice with increasingly recognized impact

  2. Summary of workshop 'Theory Meets Industry'—the impact of ab initio solid state calculations on industrial materials research

    Wimmer, E.

    2008-02-01

    A workshop, 'Theory Meets Industry', was held on 12-14 June 2007 in Vienna, Austria, attended by a well balanced number of academic and industrial scientists from America, Europe, and Japan. The focus was on advances in ab initio solid state calculations and their practical use in industry. The theoretical papers addressed three dominant themes, namely (i) more accurate total energies and electronic excitations, (ii) more complex systems, and (iii) more diverse and accurate materials properties. Hybrid functionals give some improvements in energies, but encounter difficulties for metallic systems. Quantum Monte Carlo methods are progressing, but no clear breakthrough is on the horizon. Progress in order-N methods is steady, as is the case for efficient methods for exploring complex energy hypersurfaces and large numbers of structural configurations. The industrial applications were dominated by materials issues in energy conversion systems, the quest for hydrogen storage materials, improvements of electronic and optical properties of microelectronic and display materials, and the simulation of reactions on heterogeneous catalysts. The workshop is a clear testimony that ab initio computations have become an industrial practice with increasingly recognized impact.

  3. Vibrational cooling of spin-stretched dimer states by He buffer gas: quantum calculations for Li2(a 3Sigma(u)+) at ultralow energies.

    Bovino, S; Bodo, E; Yurtsever, E; Gianturco, F A

    2008-06-14

    The interaction between the triplet state of the lithium dimer, (7)Li(2), with (4)He is obtained from accurate ab initio calculations where the vibrational dependence of the potential is newly computed. Vibrational quenching dynamics within a coupled-channel quantum treatment is carried out at ultralow energies, and large differences in efficiency as a function of the initial vibrational state of the targets are found as one compares the triplet results with those of the singlet state of the same target.

  4. Ab initio calculation of the electronic structures of the 7∑+ ground and A 7Π and a 5∑+ excited states of MnH

    Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo

    2009-04-01

    Electronic structures and molecular constants of the ground ∑7+ and low-lying A 7Π and a ∑5+ electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C∞v symmetry using Slater-type basis sets. To correctly describe the ∑7+ electronic ground state, X ∑7+, at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B ∑7+ excited state. The A 7Π and a ∑5+ states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X ∑7+, A 7Π, and a ∑5+ states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., re and ωe of these states and excitation energy from the X ∑7+ state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.

  5. Ab initio calculation of the electronic structures of the (7)Sigma+ ground and A (7)Pi and a (5)Sigma+ excited states of MnH.

    Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo

    2009-04-21

    Electronic structures and molecular constants of the ground (7)Sigma(+) and low-lying A (7)Pi and a (5)Sigma(+) electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C(infinity v) symmetry using Slater-type basis sets. To correctly describe the (7)Sigma(+) electronic ground state, X (7)Sigma(+), at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B (7)Sigma(+) excited state. The A (7)Pi and a (5)Sigma(+) states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X (7)Sigma(+), A (7)Pi, and a (5)Sigma(+) states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., r(e) and omega(e) of these states and excitation energy from the X (7)Sigma(+) state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.

  6. Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene

    Hu, Hanshi; Bhaskaran-Nair, Kiran; Apra, Edoardo; Govind, Niranjan; Kowalski, Karol

    2014-10-02

    In this paper we discuss the application of novel parallel implementation of the coupled cluster (CC) and equation-of-motion coupled cluster methods (EOMCC) in calculations of excitation energies of triplet states in beta-carotene. Calculated excitation energies are compared with experimental data, where available. We also provide a detailed description of the new parallel algorithms for iterative CC and EOMCC models involving single and doubles excitations.

  7. A postprocessing method based on chirp Z transform for FDTD calculation of point defect states in two-dimensional phononic crystals

    Su Xiaoxing; Wang Yuesheng

    2010-01-01

    In this paper, a new postprocessing method for the finite difference time domain (FDTD) calculation of the point defect states in two-dimensional (2D) phononic crystals (PNCs) is developed based on the chirp Z transform (CZT), one of the frequency zooming techniques. The numerical results for the defect states in 2D solid/liquid PNCs with single or double point defects show that compared with the fast Fourier transform (FFT)-based postprocessing method, the method can improve the estimation accuracy of the eigenfrequencies of the point defect states significantly when the FDTD calculation is run with relatively few iterations; and furthermore it can yield the point defect bands without calculating all eigenfrequencies outside the band gaps. The efficiency and accuracy of the FDTD method can be improved significantly with this new postprocessing method.

  8. A postprocessing method based on chirp Z transform for FDTD calculation of point defect states in two-dimensional phononic crystals

    Su Xiaoxing, E-mail: xxsu@bjtu.edu.c [School of Electronic and Information Engineering, Beijing Jiaotong University, Beijing 100044 (China); Wang Yuesheng [Institute of Engineering Mechanics, Beijing Jiaotong University, Beijing 100044 (China)

    2010-09-01

    In this paper, a new postprocessing method for the finite difference time domain (FDTD) calculation of the point defect states in two-dimensional (2D) phononic crystals (PNCs) is developed based on the chirp Z transform (CZT), one of the frequency zooming techniques. The numerical results for the defect states in 2D solid/liquid PNCs with single or double point defects show that compared with the fast Fourier transform (FFT)-based postprocessing method, the method can improve the estimation accuracy of the eigenfrequencies of the point defect states significantly when the FDTD calculation is run with relatively few iterations; and furthermore it can yield the point defect bands without calculating all eigenfrequencies outside the band gaps. The efficiency and accuracy of the FDTD method can be improved significantly with this new postprocessing method.

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

    Eggenberger, Rolf; Gerber, Stefan; Huber, Hanspeter; Searles, Debra; Welker, Marc

    1992-08-01

    The shear viscosity is calculated ab initio for the liquid and hypercritical state, i.e. a previously published potential for Ne 2, obtained from ab initio calculations including electron correlation, is used in classical equilibrium molecular dynamics simulations to obtain the shear viscosity from a Green-Kubo integral. The quality of the results is quite uniform over a large pressure range up to 1000 MPa and a wide temperature range from 26 to 600 K. In most cases the calculated shear viscosity deviates by less than 10% from the experimental value, in general the error being only a few percent.

  10. The Excited Electronic States Calculated for Cd1−xZnxS Quantum Dots Grown by the Sol-Gel Technique

    A. Sakly

    2010-01-01

    Full Text Available The present paper is aimed to investigate theoretically the quantum confinement in Cd1−xZnxS-related quantum dots with x the atomic fraction of Zn. For both electrons and holes, we have calculated the excited bound states with use of the spherical geometry model and assuming a finite potential at the boundary. For electrons, calculations were made by using Bessel function as an orthonormal basis. However, for holes, the confined subbands have been calculated based on squared quantum well envelope wave functions. The subband energies were evaluated for both electrons and holes versus zinc composition as well.

  11. Using ensemble models to identify and apportion heavy metal pollution sources in agricultural soils on a local scale.

    Wang, Qi; Xie, Zhiyi; Li, Fangbai

    2015-11-01

    This study aims to identify and apportion multi-source and multi-phase heavy metal pollution from natural and anthropogenic inputs using ensemble models that include stochastic gradient boosting (SGB) and random forest (RF) in agricultural soils on the local scale. The heavy metal pollution sources were quantitatively assessed, and the results illustrated the suitability of the ensemble models for the assessment of multi-source and multi-phase heavy metal pollution in agricultural soils on the local scale. The results of SGB and RF consistently demonstrated that anthropogenic sources contributed the most to the concentrations of Pb and Cd in agricultural soils in the study region and that SGB performed better than RF. Copyright © 2015 Elsevier Ltd. All rights reserved.

  12. Relativistic quantum mechanic calculation of photoionization cross-section of hydrogenic and non-hydrogenic states using analytical potentials

    Rodriguez, R.; Gil, J.M.; Rubiano, J.G.; Florido, R.; Martel, P.; Minguez, E.

    2005-01-01

    Photoionization process is a subject of special importance in many areas of physics. Numerical methods must be used in order to obtain photoionization cross-sections for non-hydrogenic levels. The atomic data required to calculate them is huge so self-consistent calculations increase computing time considerably. Analytical potentials are a useful alternative because they avoid the iterative procedures typical in self-consistent models. In this work, we present a relativistic quantum calculation of photoionization cross-sections for isolated ions based on an analytical potential to obtain the required atomic data, which is valid both for hydrogenic and non-hydrogenic ions. Comparisons between our results and others obtained using either widely used analytical expressions for the cross-sections or more sophisticated calculations are done

  13. Steady-state configuration and tension calculations of marine cables under complex currents via separated particle swarm optimization

    Xu, Xue-song

    2014-12-01

    Under complex currents, the motion governing equations of marine cables are complex and nonlinear, and the calculations of cable configuration and tension become difficult compared with those under the uniform or simple currents. To obtain the numerical results, the usual Newton-Raphson iteration is often adopted, but its stability depends on the initial guessed solution to the governing equations. To improve the stability of numerical calculation, this paper proposed separated the particle swarm optimization, in which the variables are separated into several groups, and the dimension of search space is reduced to facilitate the particle swarm optimization. Via the separated particle swarm optimization, these governing nonlinear equations can be solved successfully with any initial solution, and the process of numerical calculation is very stable. For the calculations of cable configuration and tension of marine cables under complex currents, the proposed separated swarm particle optimization is more effective than the other particle swarm optimizations.

  14. Extensive spectroscopic calculations of the 21 Λ-S and 74 Ω states of the AsN molecule including the spin–orbit coupling effect

    Liu, Hui; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2015-01-01

    The potential energy curves (PECs) of 74 Ω states generated from the 21 Λ-S states of AsN molecule are studied for the first time for internuclear separations from 0.1 to 1.0 nm. Of these 21 Λ-S states, the X 1 Σ + , a′ 3 Σ + , 1 5 Σ + , 1 3 Δ, 1 3 Σ − , a 3 Π, 1 5 Π, 2 5 Σ + , 3 5 Σ + , 2 3 Δ, 2 3 Π, 3 3 Π, 3 5 Π, and A 1 Π states are found to be bound, and the 2 3 Σ + , 3 3 Σ + , 1 5 Σ − , 1 5 Δ, 2 5 Δ, 2 5 Π, and 1 7 Σ + states are found to be repulsive ones. The 3 3 Π state possesses the double well. The 2 5 Σ + , 3 5 Σ + , 3 5 Π, and 3 3 Π states possess the shallow well. The a′ 3 Σ + , 1 3 Σ − , 2 3 Π, 1 3 Δ, 1 5 Π, 2 5 Π, 3 5 Π, and 1 7 Σ + states are found to be the inverted ones with the spin–orbit coupling effect taken into account. The PECs are calculated using the CASSCF method, which is followed by the internally contracted MRCI approach with Davidson correction. Core–valence correlation and scalar relativistic corrections are included. The vibrational properties are evaluated for the 2 5 Σ + , 3 5 Σ + , and 3 5 Π states and the second well of the 3 3 Π state. The spin–orbit coupling effect is accounted for by the state interaction method with the Breit–Pauli Hamiltonian. The PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated, and compared with available measurements and other theoretical results. The Franck–Condon factors and radiative lifetimes of the transitions from the a′ 3 Σ + 1 , a 3 Π 1 , A 1 Π 1 , 1 3 Δ 1 and a 3 Π 0− states to the X 1 Σ + 0+ state are calculated for several low vibrational levels, and some necessary discussion is performed. Analyses show that the spectroscopic parameters reported in this paper can be expected to be reliably predicted ones. - Highlights: • Effect of core–valence correlation and scalar relativistic corrections is included. • PECs are extrapolated to the CBS limit for the 21 Λ-S states and

  15. Computer program MCAP-TOSS calculates steady-state fluid dynamics of coolant in parallel channels and temperature distribution in surrounding heat-generating solid

    Lee, A. Y.

    1967-01-01

    Computer program calculates the steady state fluid distribution, temperature rise, and pressure drop of a coolant, the material temperature distribution of a heat generating solid, and the heat flux distributions at the fluid-solid interfaces. It performs the necessary iterations automatically within the computer, in one machine run.

  16. Efficiency enhancement calculations of state-of-the-art solar cells by luminescent layers with spectral shifting, quantum cutting, and quantum tripling function

    Ten Kate, O.M.; De Jong, M.; Hintzen, H.T.; Van der Kolk, E.

    2013-01-01

    Solar cells of which the efficiency is not limited by the Shockley-Queisser limit can be obtained by integrating a luminescent spectral conversion layer into the cell structure. We have calculated the maximum efficiency of state-of-the-art c-Si, pc-Si, a-Si, CdTe, GaAs, CIS, CIGS, CGS, GaSb, and Ge

  17. Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

    Rüger, Robert, E-mail: rueger@scm.com [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Lenthe, Erik van [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Heine, Thomas [Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Visscher, Lucas [Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

    2016-05-14

    We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.

  18. 40 CFR 122.45 - Calculating NPDES permit conditions (applicable to State NPDES programs, see § 123.25).

    2010-07-01

    ... the automotive manufacturing industry only, the Regional Administrator shall, and the State Director..., and prohibitions, including those necessary to achieve water quality standards, shall unless...

  19. Ground state hydrogen conformations and vibrational analysis of 1,2-dihdroxyanthraquinone (alizarin) molecule by AB initio Hartree-Fock and density functional theory calculations

    Delta, E.; Ucun, F.; Saglam, A.

    2010-01-01

    The ground state hydrogen conformations of 1,2-dihydroxyanthraquinone (alizarin) molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d,p) basis set. The calculations indicate that the compound in the ground state exist with the doubly bonded O atom linked intra molecularly by the two hydrogen bonds. The vibrational analyses of the ground state conformation of the compound were also made and its optimized geometry parameters were given.

  20. SIMPLE-2: a computer code for calculation of steady-state thermal behavior of rod bundles with flow sweeping

    Jones, O.C. Jr.; Yao, S.; Henry, R.E.

    1976-01-01

    A computer code has been developed for use in making single-phase thermal hydraulic calculations in rod bundle arrays with flow sweeping due to spiral wraps as the predominant crossflow mixing effect. This code, called SIMPLE-2, makes the assumption that the axial pressure gradient is identical for each subchannel over a given axial increment, and is unique in that no empirical coefficients must be specified for its use. Results from this code have been favorably compared with experimental data for both uniform and highly nonuniform power distributions. Typical calculations for various bundle sizes applicable to the LMBR program are included

  1. BARS - a heterogeneous code for 3D pin-by-pin LWR steady-state and transient calculation

    Avvakumov, A.V.; Malofeev, V.M.

    2000-01-01

    A 3D pin-by-pin dynamic model for LWR detailed calculation was developed. The model is based on a coupling of the BARS neutronic code with the RELAP5/MOD3.2 thermal hydraulic code. This model is intended to calculate a fuel cycle, a xenon transient, and a wide range of reactivity initiated accidents in a WWER and a PWR. Galanin-Feinberg heterogeneous method was realized in the BARS code. Some results for a validation of the heterogeneous method are presented for reactivity coefficients, a pin-by-pin power distribution, and a fast pulse transient. (Authors)

  2. A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission

    Wibowo, Meilani; Broer, Ria; Havenith, Remco W. A.

    2017-01-01

    For the design of efficient singlet fission chromophores, knowledge of the factors that govern the singlet fission rate is important. This rate is approximately proportional to the electronic coupling between the lowest (diabatic) spin singlet state that is populated following photoexcitation state

  3. First-principles calculation of monitoring spin states of small magnetic nanostructures with IR spectrum of CO

    Li, C; Lefkidis, G; Huebner, W

    2010-01-01

    A fully ab initio controlled ultrafast magnetooptical switching mechanism in small magnetic clusters is achieved through exploiting spin-orbit-coupling enabled Λ processes. The idea is that in the magnetic molecules a fast transition between two almost degenerate states with different spins can be triggered by a laser pulse, which leads to an electron excitation from one of the degenerate states to a highly spin-mixed state and a deexcitation to the state of opposite spin. In this paper a CO molecule is attached to one magnetic center of the clusters, which serves as an experimental marker to map the laser-induced spin manipulation to the IR spectrum of CO. The predicted spin-state-dependent CO frequencies can facilitate experimental monitoring of the processes. We show that spin flip in magnetic atoms can be achieved in structurally optimized magnetic clusters in a subpicosecond regime with linearly polarized light.

  4. Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations

    Hansen, Sara Krogh; Vestergaard, Mikkel; Thøgersen, Lea

    2014-01-01

    , for example, order parameters. Therefore, valuable insight into the dynamics of biomolecules may be achieved by the present method. We have applied this method to study the dynamics of lipid bilayers containing the antimicrobial peptide alamethicin, and we show that the calculated 31P spectra obtained...

  5. Shape coexistence in neutron-deficient Hg isotopes studied via lifetime measurements in $^{184,186}$Hg and two-state mixing calculations

    Gaffney, L P; Page, R.D.; Grahn, T.; Scheck, M.; Butler, P.A.; Bertone, P.F.; Bree, N.; Carroll, R.J.; Carpenter, M.P.; Chiara, C.J.; Dewald, A.; Filmer, F.; Fransen, C.; Huyse, M.; Janssens, R.V.F.; Joss, D.T.; Julin, R.; Kondev, F.G.; Nieminen, P.; Pakarinen, J.; Rigby, S.V.; Rother, W.; Van Duppen, P.; Watkins, H.V.; Wrzosek-Lipska, K.; Zhu, S.

    2014-01-01

    The neutron-deficient mercury isotopes, $^{184,186}$Hg, were studied with the Recoil Distance Doppler Shift (RDDS) method using the Gammasphere array and the K\\"oln Plunger device. The Differential Decay Curve Method (DDCM) was employed to determine the lifetimes of the yrast states in $^{184,186}$Hg. An improvement on previously measured values of yrast states up to $8^{+}$ is presented as well as first values for the $9_{3}$ state in $^{184}$Hg and $10^{+}$ state in $^{186}$Hg. $B(E2)$ values are calculated and compared to a two-state mixing model which utilizes the variable moment of inertia (VMI) model, allowing for extraction of spin-dependent mixing strengths and amplitudes.

  6. CdS{sub x}Te{sub 1-x} ternary semiconductors band gaps calculation using ground state and GW approximations

    Kheloufi, Nawal; Bouzid, Abderrazak, E-mail: a_bouzid34@hotmail.com

    2016-06-25

    We present band gap calculations of zinc-blende ternary CdS{sub x}Te{sub 1-x} semiconductors within the standard DFT and quasiparticle calculations employing pseudopotential method. The DFT, the local density approximation (LDA) and the Generalized Gradient Approximation (GGA) based calculations have given very poor results compared to experimental data. The quasiparticle calculations have been investigated via the one-shot GW approximation. The present paper discuses and confirms the effect of inclusion of the semicore states in the cadmium (Cd) pseudopotential. The obtained GW quasiparticle band gap using Cd{sup +20} pseudopotential has been improved compared to the obtained results from the available pseudopotential without the treatment of semicore states. Our DFT and quasiparticle band gap results are discussed and compared to the available theoretical calculations and experimental data. - Graphical abstract: Band gaps improvement concerning the binary and ternary alloys using the GW approximation and Cd{sup 20+} pseudopotential with others levels of approximations (the LDA and GGA approximation employing the Cd{sup 12+} and the LDA within Cd{sup 20+} pseudopotential). - Highlights: • The direct Γ- Γ and indirect Γ- X and Γ- L bands gaps show a nonlinear behavior when S content is enhanced. • The quasiparticle band gap result for the investigated semiconductors is improved using the GW approximation. • All CdS{sub x}Te{sub 1-x} compounds in all compositions range from 0 to 1 are direct band gap semiconductors.

  7. Ab initio calculation of the transition-state properties and addition rate constants for H + C2H2 and selected isotopic analogues

    Harding, L.B.; Wagner, A.F.; Bowman, J.M.; Schatz, G.C.; Christoffel, K.

    1982-01-01

    GVB-POL-CI ab initio calculations of the geometries, energetics, and normal mode frequencies of C 2 H 2 , C 2 H 3 , and the transition state for the addition reaction of H + C 2 H 2 are presented. In addition, normal mode frequencies for the isotopic variants D + C 2 D 2 , D + C 2 H 2 , and H + C 2 D 2 are preented. These results are compared to experimental values for C 2 H 2 and to ab initio values of Hagase and Kern, and semiempirical values of Keil, Lynch, Cowfer, and Michael. The results are also used to calculate the apparent bimolecular addition rate constant using conventional RRKM theory for chemical activation. The calculated rate constants and their isotopic variants are compared as a function of temperature and pressure to available experimental information. The agreement is little different from that obtained by Keil et al. with a similar calculation using semiempirical values for acetylene, transition-state, and vinyl radical properties. In particular, the calculated high-pressure limit of the rate constant appears to be at least 1 order of magnitude higher than the experimental limit. Several possible reasons for this discrepancy are discussed

  8. Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals.

    Li, Chen; Lu, Jianfeng; Yang, Weitao

    2015-12-14

    We develop the gentlest ascent dynamics for Kohn-Sham density functional theory to search for the index-1 saddle points on the energy landscape of the Kohn-Sham density functionals. These stationary solutions correspond to excited states in the ground state functionals. As shown by various examples, the first excited states of many chemical systems are given by these index-1 saddle points. Our novel approach provides an alternative, more robust way to obtain these excited states, compared with the widely used ΔSCF approach. The method can be easily generalized to target higher index saddle points. Our results also reveal the physical interest and relevance of studying the Kohn-Sham energy landscape.

  9. Ab initio calculations of the electron spectrum and density of states of TlFeS{sub 2} and TlFeSe{sub 2} crystals

    Ismayilova, N. A., E-mail: ismayilova-narmin-84@mail.ru; Orudjev, H. S.; Jabarov, S. H. [Azerbaijan National Academy of Sciences, Institute of Physics (Azerbaijan)

    2017-04-15

    The results of ab initio calculations of the electron spectrum of TlFeS{sub 2} and TlFeSe{sub 2} crystals in the antiferromagnetic phase are reported. Calculations are carried out in the context of the density functional theory. The origin of the bands of s, p, and d electron states of Tl, Fe, S, and Se atoms is studied. It is established that, in the antiferromagnetic phase, the crystals possess semiconductor properties. The band gaps are found to be 0.05 and 0.34 eV for TlFeS{sub 2} and TlFeSe{sub 2} crystals, respectively.

  10. Prospects for transferring 87Rb84Sr dimers to the rovibrational ground state based on calculated molecular structures

    Chen, Tao; Zhu, Shaobing; Li, Xiaolin; Qian, Jun; Wang, Yuzhu

    2014-06-01

    Using fitted model potential curves of the ground and lowest three excited states yielded by the relativistic Kramers-restricted multireference configuration interaction method with 19 electrons correlated, we theoretically investigate the rovibrational properties including the number of vibrational state and diagonally distributed Franck-Condon factors for a 87Rb84Sr molecule. Benefiting from a turning point at about v'=20 for the Franck-Condon factors between the ground state and spin-orbit 2(Ω=1/2) excited state, we choose |2(Ω=1/2),v'=21,J'=1> as the intermediate state in the three-level model to theoretically analyze the possibility of performing stimulated Raman adiabatic passage to transfer weakly bound RbSr molecules to the rovibrational ground state. With 1550 nm pump laser (2 W/cm2) and 1342 nm dump laser (10 mW/cm2) employed and appropriate settings of pulse time length (about 300 μs), we have formalistically achieved a round-trip transfer efficiency of 60%, namely 77% for one-way transfer. The results demonstrate the possibility of producing polar 87Rb84Sr molecules efficiently in a submicrokelvin regime, and further provide promising directions for future theoretical and experimental studies on alkali-alkaline(rare)-earth dimers.

  11. Calculation of total cross sections and effective emission coefficients for B5+ collisions with ground-state and excited hydrogen

    Guzman, F; Errea, L F; Illescas, Clara; Mendez, L; Pons, B

    2010-01-01

    Classical and semiclassical calculations of nl-resolved charge exchange cross sections in B 5 + collisions with H(n i ) are performed to compute effective emission coefficients for the n = 7 → n = 6 transition in B 4 + for plasma conditions typical of the ASDEX-U tokamak. For n i = 1, the value of the emission coefficient is larger than that obtained from ADAS database by a factor of 2 at energies of 10 keV amu -1 , but no differences are found at energies above 50 keV amu -1 . For n i = 2, our calculation yields emission coefficients close to those derived from ADAS data from low to high impact energies. The emission coefficients corresponding to B 5 + + H(n i = 3) collisions are of the same order of magnitude as those for n i = 2.

  12. Simplified calculation of nonlocal thermodynamic equilibrium excited state populations contributing to 13.5 nm emission in a tin plasma

    White, J.; Cummings, A.; Dunne, P.; Hayden, P.; O'Sullivan, G.

    2007-01-01

    Extreme ultraviolet lithography schemes for the semiconductor industry are currently based on coupling radiation from a plasma source into a 2% bandwidth at 13.5 nm (91.8 eV). In this paper, we consider the case for a laser-produced plasma (LPP) and address the calculation of ionic level populations in the 4p 6 4d N , 4p 6 4d N-1 4f 1 , 4p 5 4d N+1 , and 4p 6 4d N-1 5p 1 configurations in a range of tin ions (Sn 6+ to Sn 13+ ) producing radiation in this bandwidth. The LPP is modeled using a one-dimensional hydrodynamics code, which uses a hydrogenic, average atom model, where the level populations are treated as l degenerate. Hartree-Fock calculations are used to remove the l degeneracy and an energy functional method to calculate the nl level populations involved in n=4-4 transitions as a function of distance from the target surface and time. Detailed data are presented for the tin ions that contribute to in-band emission

  13. Apportioning sources of organic matter in streambed sediments: An integrated molecular and compound-specific stable isotope approach

    Cooper, Richard J., E-mail: Richard.J.Cooper@uea.ac.uk [School of Environmental Sciences, University of East Anglia, Norwich Research Park, Norwich NR4 7TJ (United Kingdom); Pedentchouk, Nikolai; Hiscock, Kevin M.; Disdle, Paul [School of Environmental Sciences, University of East Anglia, Norwich Research Park, Norwich NR4 7TJ (United Kingdom); Krueger, Tobias [IRI THESys, Humboldt University, 10099 Berlin (Germany); Rawlins, Barry G. [British Geological Survey, Keyworth, Nottingham NG12 5GG (United Kingdom)

    2015-07-01

    We present a novel application for quantitatively apportioning sources of organic matter in streambed sediments via a coupled molecular and compound-specific isotope analysis (CSIA) of long-chain leaf wax n-alkane biomarkers using a Bayesian mixing model. Leaf wax extracts of 13 plant species were collected from across two environments (aquatic and terrestrial) and four plant functional types (trees, herbaceous perennials, and C{sub 3} and C{sub 4} graminoids) from the agricultural River Wensum catchment, UK. Seven isotopic (δ{sup 13}C{sub 27}, δ{sup 13}C{sub 29}, δ{sup 13}C{sub 31}, δ{sup 13}C{sub 27–31}, δ{sup 2}H{sub 27}, δ{sup 2}H{sub 29}, and δ{sup 2}H{sub 27–29}) and two n-alkane ratio (average chain length (ACL), carbon preference index (CPI)) fingerprints were derived, which successfully differentiated 93% of individual plant specimens by plant functional type. The δ{sup 2}H values were the strongest discriminators of plants originating from different functional groups, with trees (δ{sup 2}H{sub 27–29} = − 208‰ to − 164‰) and C{sub 3} graminoids (δ{sup 2}H{sub 27–29} = − 259‰ to − 221‰) providing the largest contrasts. The δ{sup 13}C values provided strong discrimination between C{sub 3} (δ{sup 13}C{sub 27–31} = − 37.5‰ to − 33.8‰) and C{sub 4} (δ{sup 13}C{sub 27–31} = − 23.5‰ to − 23.1‰) plants, but neither δ{sup 13}C nor δ{sup 2}H values could uniquely differentiate aquatic and terrestrial species, emphasizing a stronger plant physiological/biochemical rather than environmental control over isotopic differences. ACL and CPI complemented isotopic discrimination, with significantly longer chain lengths recorded for trees and terrestrial plants compared with herbaceous perennials and aquatic species, respectively. Application of a comprehensive Bayesian mixing model for 18 streambed sediments collected between September 2013 and March 2014 revealed considerable temporal variability in the

  14. Calculations on charge state and energy loss of argon ions in partially and fully ionized carbon plasmas.

    Barriga-Carrasco, Manuel D; Casas, David; Morales, Roberto

    2016-03-01

    The energy loss of argon ions in a target depends on their velocity and charge density. At the energies studied in this work, it depends mostly on the free and bound electrons in the target. Here the random-phase approximation is used for analyzing free electrons at any degeneracy. For the plasma-bound electrons, an interpolation between approximations for low and high energies is applied. The Brandt-Kitagawa (BK) model is employed to depict the projectile charge space distribution, and the stripping criterion of Kreussler et al. is used to determine its equilibrium charge state Q(eq). This latter criterion implies that the equilibrium charge state depends slightly on the electron density and temperature of the plasma. On the other hand, the effective charge Q(eff) is obtained as the ratio between the energy loss of the argon ion and that of the proton for the same plasma conditions. This effective charge Q(eff) is larger than the equilibrium charge state Q(eq) due to the incorporation of the BK charge distribution. Though our charge-state estimations are not exactly the same as the experimental values, our energy loss agrees quite well with the experiments. It is noticed that the energy loss in plasmas is higher than that in the same cold target of about, ∼42-62.5% and increases with carbon plasma ionization. This confirms the well-known enhanced plasma stopping. It is also observed that only a small part of this energy loss enhancement is due to an increase of the argon charge state, namely only ∼2.2 and 5.1%, for the partially and the fully ionized plasma, respectively. The other contribution is connected with a better energy transfer to the free electrons at plasma state than to the bound electrons at solid state of about, ∼38.8-57.4%, where higher values correspond to a fully ionized carbon plasma.

  15. How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state Kubo theory

    Petit, Andrew S.; Subotnik, Joseph E.

    2014-01-01

    In this paper, we develop a surface hopping approach for calculating linear absorption spectra using ensembles of classical trajectories propagated on both the ground and excited potential energy surfaces. We demonstrate that our method allows the dipole-dipole correlation function to be determined exactly for the model problem of two shifted, uncoupled harmonic potentials with the same harmonic frequency. For systems where nonadiabatic dynamics and electronic relaxation are present, preliminary results show that our method produces spectra in better agreement with the results of exact quantum dynamics calculations than spectra obtained using the standard ground-state Kubo formalism. As such, our proposed surface hopping approach should find immediate use for modeling condensed phase spectra, especially for expensive calculations using ab initio potential energy surfaces

  16. The CPA Equation of State and an Activity Coefficient Model for Accurate Molar Enthalpy Calculations of Mixtures with Carbon Dioxide and Water/Brine

    Myint, P. C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hao, Y. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Firoozabadi, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-03-27

    Thermodynamic property calculations of mixtures containing carbon dioxide (CO2) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are density, solubility, and enthalpy. Many models for density and solubility calculations have been presented in the literature, but there exists only one study, by Spycher and Pruess, that has compared theoretical molar enthalpy predictions with experimental data [1]. In this report, we recommend two different models for enthalpy calculations: the CPA equation of state by Li and Firoozabadi [2], and the CO2 activity coefficient model by Duan and Sun [3]. We show that the CPA equation of state, which has been demonstrated to provide good agreement with density and solubility data, also accurately calculates molar enthalpies of pure CO2, pure water, and both CO2-rich and aqueous (H2O-rich) mixtures of the two species. It is applicable to a wider range of conditions than the Spycher and Pruess model. In aqueous sodium chloride (NaCl) mixtures, we show that Duan and Sun’s model yields accurate results for the partial molar enthalpy of CO2. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H2O-CO2-NaCl mixtures. We conclude by explaining how the CPA equation of state may be modified to further improve agreement with experiments. This generalized CPA is the basis of our future work on this topic.

  17. A corrected NEGF + DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration

    Li Rui; Zhang Jiaxing; Hou Shimin; Qian Zekan; Shen Ziyong; Zhao Xingyu; Xue Zengquan

    2007-01-01

    We discuss two problems in the conventional approach for studying charge transport in molecular electronic devices that is based on the non-equilibrium Green's function formalism and density functional theory, i.e., the bound states and the numerical integration of the non-equilibrium density matrix. A scheme of filling the bound states in the bias window and a method of patching the non-equilibrium integration are proposed, both of which are referred to as the non-equilibrium correction. The discussion is illustrated by means of calculations on a model system consisting of a 4,4 bipyridine molecule connected to two semi-infinite gold monatomic chains

  18. Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

    Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

    2011-07-01

    The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

  19. Electronic structure and optical properties of twisted bilayer graphene calculated via time evolution of states in real space

    Le, H. Anh; Do, V. Nam

    2018-03-01

    We investigate the electronic and optical properties of twisted bilayer graphene with arbitrary twist angles θ . Our results are based on a method of evolving in time quantum states in lattice space. We propose an efficient scheme of sampling lattice nodes that helps to reduce significantly computational cost, particularly for tiny twist angles. We demonstrate the continuous variation of the density of states and the optical conductivity with respect to the twist angle. It indicates that the commensurability between the two graphene layers does not play an essential role in governing the electronic and optical properties. We point out that, for the twist angles roughly in the range 0 .1∘energy exhibits the typical W shape with a small peak locating at the Fermi energy. This peak is formed as the merging of two van Hove peaks and reflects the appearance of states strongly localized in the AA-like region of moiré zones. When decreasing the twist angle to zero, the W shape is gradually transformed to the U shape, which is seen as the behavior of the density of states in the limit of θ →0∘ .

  20. 44 Apport du SIG et de la télédétection dans la modélisation spatiale ...

    Unicornis

    44. ISSN 1813-548X, http://www.afriquescience.info. Ahmed Nasreddine El FAHCHOUCH et al. Apport du SIG et de la télédétection dans la modélisation spatiale de la susceptibilité aux mouvements de terrain dans la région d'Al Hoceima,. Rif Oriental, Maroc. Ahmed NasreddineEl FAHCHOUCH*, Lahsen AIT BRAHIM, ...

  1. Contrôle des installations d’assainissement non collectif : l’apport déterminant des outils de diagnostic non destructifs

    FORQUET, Nicolas

    2012-12-01

    Full Text Available Depuis juillet 2012, un nouveau cadre juridique s’applique aux installations d’assainissement non collectif, visant à améliorer leur contrôle et leur rénovation progressive. Cette note nous présente une méthodologie de contrôle simplifié des installations élaborée grâce l’apport déterminant des outils de diagnostic non destructifs.

  2. Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry

    Wloch, Marta; Gour, Jeffrey R; Piecuch, Piotr; Dean, David J; Hjorth-Jensen, Morten; Papenbrock, Thomas

    2005-01-01

    We discuss large-scale ab initio calculations of ground and excited states of 16 O and preliminary calculations for 15 O and 17 O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we are able to obtain the virtually converged results for 16 O and promising results for 15 O and 17 O at the level of two-body interactions. The calculated properties other than binding and excitation energies include charge radius and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to seven or eight major oscillator shells, for which nontruncated shell-model calculations for nuclei with A = 15-17 active particles are presently not possible

  3. Analysis of methods for calculating the transition frequencies of the torsional vibration of acrolein isomers in the ground ( S 0) electronic state

    Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.

    2013-05-01

    B3LYP, MP2, CCSD(T), and MP4/MP2 in the 6-311G( d, p), 6-311++G( d, p), cc-pVTZ, aug-cc-pVTZ bases used to calculate the transition frequencies of torsional vibration of trans- and cis-isomers of acrolein in the ground electronic state ( S 0) are analyzed. It is found that for trans-isomers, all methods of calculation except for B3LYP in the cc-pVTZ basis yield good agreement between the calculated and experimental values. It is noted that for the cis-isomer of acrolein, no method of calculation confirms the experimental value of the frequency of torsional vibration (138 cm-1). It is shown that the calculated and experimental values for obertones at 273.0 cm-1 and other transitions of torsional vibration are different for this isomer in particular. However, it is established that in some calculation methods (B3LYP, MP2), the frequency of the torsional vibration of the cis-isomer coincides with another experimental value of this frequency (166.5 cm-1). It is concluded that in analyzing the vibrational structure of the UV spectrum, the calculated and experimental values of its obertone (331.3 cm-1) coincide, along with its frequency. It is also noted that the frequency of torsional vibration for the cis-isomer (166.5 cm-1) can also be found in other experimental works if we change the allocation of torsional transition 18{1/1}.

  4. Efficient Basis Formulation for (1+1-Dimensional SU(2 Lattice Gauge Theory: Spectral Calculations with Matrix Product States

    Mari Carmen Bañuls

    2017-11-01

    Full Text Available We propose an explicit formulation of the physical subspace for a (1+1-dimensional SU(2 lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.

  5. Efficient basis formulation for 1+1 dimensional SU(2) lattice gauge theory. Spectral calculations with matrix product states

    Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan [Max-Planck-Institut fuer Quantenoptik (MPQ), Garching (Germany); Cichy, Krzysztof [Frankfurt Univ. (Germany). Inst. fuer Theoretische Physik; Adam Mickiewicz Univ., Poznan (Poland). Faculty of Physics; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2017-07-20

    We propose an explicit formulation of the physical subspace for a 1+1 dimensional SU(2) lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.

  6. Efficient basis formulation for 1+1 dimensional SU(2) lattice gauge theory. Spectral calculations with matrix product states

    Banuls, Mari Carmen; Cirac, J. Ignacio; Kuehn, Stefan; Cichy, Krzysztof; Adam Mickiewicz Univ., Poznan; Jansen, Karl

    2017-01-01

    We propose an explicit formulation of the physical subspace for a 1+1 dimensional SU(2) lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.

  7. Efficient Basis Formulation for (1 +1 )-Dimensional SU(2) Lattice Gauge Theory: Spectral Calculations with Matrix Product States

    Bañuls, Mari Carmen; Cichy, Krzysztof; Cirac, J. Ignacio; Jansen, Karl; Kühn, Stefan

    2017-10-01

    We propose an explicit formulation of the physical subspace for a (1 +1 )-dimensional SU(2) lattice gauge theory, where the gauge degrees of freedom are integrated out. Our formulation is completely general, and might be potentially suited for the design of future quantum simulators. Additionally, it allows for addressing the theory numerically with matrix product states. We apply this technique to explore the spectral properties of the model and the effect of truncating the gauge degrees of freedom to a small finite dimension. In particular, we determine the scaling exponents for the vector mass. Furthermore, we also compute the entanglement entropy in the ground state and study its scaling towards the continuum limit.

  8. Assesment of advanced step models for steady state Monte Carlo burnup calculations in application to prismatic HTGR

    Kępisty Grzegorz

    2015-09-01

    Full Text Available In this paper, we compare the methodology of different time-step models in the context of Monte Carlo burnup calculations for nuclear reactors. We discuss the differences between staircase step model, slope model, bridge scheme and stochastic implicit Euler method proposed in literature. We focus on the spatial stability of depletion procedure and put additional emphasis on the problem of normalization of neutron source strength. Considered methodology has been implemented in our continuous energy Monte Carlo burnup code (MCB5. The burnup simulations have been performed using the simplified high temperature gas-cooled reactor (HTGR system with and without modeling of control rod withdrawal. Useful conclusions have been formulated on the basis of results.

  9. Ground-state inversion method applied to calculation of molecular photoionization cross-sections by atomic extrapolation: Interference effects at low energies

    Hilton, P.R.; Nordholm, S.; Hush, N.S.

    1980-01-01

    The ground-state inversion method, which we have previously developed for the calculation of atomic cross-sections, is applied to the calculation of molecular photoionization cross-sections. These are obtained as a weighted sum of atomic subshell cross-sections plus multi-centre interference terms. The atomic cross-sections are calculated directly for the atomic functions which when summed over centre and symmetry yield the molecular orbital wave function. The use of the ground-state inversion method for this allows the effect of the molecular environment on the atomic cross-sections to be calculated. Multi-centre terms are estimated on the basis of an effective plane-wave expression for this contribution to the total cross-section. Finally the method is applied to the range of photon energies from 0 to 44 eV where atomic extrapolation procedures have not previously been tested. Results obtained for H 2 , N 2 and CO show good agreement with experiment, particularly when interference effects and effects of the molecular environment on the atomic cross-sections are included. The accuracy is very much better than that of previous plane-wave and orthogonalized plane-wave methods, and can stand comparison with that of recent more sophisticated approaches. It is a feature of the method that calculation of cross-sections either of atoms or of large molecules requires very little computer time, provided that good quality wave functions are available, and it is then of considerable potential practical interest for photoelectorn spectroscopy. (orig.)

  10. Estimating the sensitivity of a regional atmospheric model to a sea state dependent roughness using ensemble calculations

    Weisse, R.; Heyen, H.; Storch, H. von [GKSS-Forschungszentrum Geesthacht GmbH (Germany). Inst. fuer Hydrophysik

    1999-07-01

    The sensitivity of an atmospheric high resolution limited area model to a sea state dependent roughness is examined. Two sets of Monte Carlo experiments are compared with each other, one set with a sea state dependent roughness, the other with a roughness parameterized by the standard Charnock relation. From the climatic point of view, i.e., on time scales of months and longer, the differences of mean and standard deviation between the two sets are small and exceed, for instance in winter, where the differences are largest, rarely 0.4 hPa. From the forecasters' point of view, i.e., locally and on a daily time scale, differences of several hPa may occur, but generally differences are smaller than 1 hPa, too. It is concluded that on longer time scales the Charnock relation is a reasonable parameterization in global and regional atmospheric climate models. It is illustrated, too, that the comparison of single realizations, a common practice in regional sensitivity studies, can be misleading. Large differences were found between individual realizations, suggesting a considerable impact of the sea state dependent roughness on the atmosphere. However, it is shown that these differences are to a large fraction caused by internal variability of the atmospheric model itself. (orig.) [German] Die Sensitivitaet eines atmosphaerischen Regionalmodells bezueglich einer seegangsabhaengigen Rauhigkeit wird mittels Ensemblerechnungen untersucht. Dazu werden eine Reihe von Monte-Carlo-Experimenten mit und ohne seegangsabhaengige Rauhigkeit verglichen. Im letzten Fall wird die Charnock-Relation zur Bestimmung der Rauhigkeit verwendet. Auf Zeitskalen von Monaten und laenger sind die Unterschiede zwischen den Experimenten mit und denen ohne seegangsabhaengige Rauhigkeit gering. Auf der lokalen und der taeglichen Skala koennen jedoch Unterschiede von einigen hPa im Bodenluftdruckfeld auftreten. Es wird gezeigt, dass diese Unterschiede jedoch weniger eine Reaktion des

  11. Calculations of antiproton nucleus quasi-bound states using the Paris (N)over-barN potential

    Hrtánková, Jaroslava; Mareš, Jiří

    2018-01-01

    Roč. 969, č. 1 (2018), s. 45-59 ISSN 0375-9474 R&D Projects: GA ČR(CZ) GA15-04301S Institutional support: RVO:61389005 Keywords : antiproton-nucleus interaction * Paris (N)over-barN potential * antiproton-nuclear bound states Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics ( physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 1.916, year: 2016

  12. Computational fluid dynamic model for thermohydraulic calculation for the steady-state of the real scale HTR-1

    Gamez, Abel; Rojas, Leorlen; Rosales, Jesus; Castro, Landy Y.; Gonzalez, Daniel; Garcia, Carlos, E-mail: agamezgmf@gmail.com, E-mail: leored1984@gmail.com, E-mail: jrosales@instec.cu, E-mail: lcastro@instec.cu, E-mail: danielgonro@gmail.com, E-mail: cgr@instec.cu [Instituto Superior de Tecnologias y Ciencias Aplicadas (InSTEC), La Habana (Cuba); Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil); Oliveira, Carlos B. de, E-mail: cabol@ufpe.br [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil); Dominguez, Dany S., E-mail: dsdominguez@gmail.com [Universidade Estadual de Santa Cruz (UESC), Ilheus, BA (Brazil)

    2015-07-01

    The high temperature gas cooled reactor (HTGR) is one of candidates of next generation of nuclear reactor according to IAEA report 2013. Evaluation of thermohydraulic performance and an experimental comparison results were proposed to the international research community. In this article, the tree dimensional CFD thermohydraulic modelation of steady state of HTR-10 modular reactor, using ANSYS CFX v14.0, has been done. Code-to-code and Code-to-experiment benchmark analyses, related to the testing program of the HTR-10 plant including steady state temperature distribution with the reactor at full power, were developed. The 3D real scale representation of reflector zone and fluid path flow inner and outer reflector blocks and cold helium cavity were carried out. The porous medium model was used to simulate the core zone in the reactor. The power distribution of the initial core published by IAEA-TECDOC-1694 obtained by Chief Scientific Investigators (CSIs) from China was used as heat sources in the core zone. (author)

  13. New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X˜ 1A1 and excited C˜ 1B2(21A') states of SO2

    Kłos, Jacek; Alexander, Millard H.; Kumar, Praveen; Poirier, Bill; Jiang, Bin; Guo, Hua

    2016-05-01

    We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X˜ 1A1 and electronically excited C˜ 1B2(21A') states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X ˜ state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.

  14. Whole core pin-by-pin coupled neutronic-thermal-hydraulic steady state and transient calculations using COBAYA3 code

    Jimenez, J.; Herrero, J. J.; Cuervo, D.; Aragones, J. M.

    2010-10-01

    Nowadays coupled 3-dimensional neutron kinetics and thermal-hydraulic core calculations are performed by applying a radial average channel approach using a meshing of one quarter of assembly in the best case. This approach does not take into account the subchannels effects due to the averaging of the physical fields and the loose of heterogeneity in the thermal-hydraulic model. Therefore the models do not have enough resolution to predict those subchannels effects which are important for the fuel design safety margins, because it is in the local scale, where we can search the hottest pellet or the maximum heat flux. The Polytechnic University of Madrid advanced multi-scale neutron-kinetics and thermal-hydraulics methodologies being implemented in COBAYA3 include domain decomposition by alternate core dissections for the local 3-dimensional fine-mesh scale problems (pin cells/subchannels) and an analytical nodal diffusion solver for the coarse mesh scale coupled with the thermal-hydraulic using a model of one channel per assembly or per quarter of assembly. In this work, we address the domain decomposition by the alternate core dissections methodology applied to solve coupled 3-dimensional neutronic-thermal-hydraulic problems at the fine-mesh scale. The neutronic-thermal-hydraulic coupling at the cell-subchannel scale allows the treatment of the effects of the detailed thermal-hydraulic feedbacks on cross-sections, thus resulting in better estimates of the local safety margins at the pin level. (Author)

  15. Three dimensional calculations of the primary coolant flow in a 900 MW PWR vessel. Steady state and transients computations

    Martin, A.; Alvarez, D.; Cases, F.

    1996-03-01

    The paper explains the chronological account and the first results obtained in the R and D program on the mixing in the 900 MW PWR vessels. After the presentation of the plant type simulated, we define the numerical tool, the (Finite Element Modelling) FEM N3S code. Two results are presented with a comparison with the experiment results issued of the BORA BORA mock up. The first case is dealing with the isothermal steady state mixing in the vessel with the three loops mass flow rate balanced. This case identified as a validation of our numerical tool shows a good agreement. The second case is dealing with the transient mixing of a clear plug in the vessel when one primary pump starts-up. We compare the numerical and experiment results giving the mean boron concentration at the core inlet for several clear water plugs. The results show again a good agreement. (authors). 12 refs., 10 figs., 1 tab

  16. Updated logistic regression equations for the calculation of post-fire debris-flow likelihood in the western United States

    Staley, Dennis M.; Negri, Jacquelyn A.; Kean, Jason W.; Laber, Jayme L.; Tillery, Anne C.; Youberg, Ann M.

    2016-06-30

    Wildfire can significantly alter the hydrologic response of a watershed to the extent that even modest rainstorms can generate dangerous flash floods and debris flows. To reduce public exposure to hazard, the U.S. Geological Survey produces post-fire debris-flow hazard assessments for select fires in the western United States. We use publicly available geospatial data describing basin morphology, burn severity, soil properties, and rainfall characteristics to estimate the statistical likelihood that debris flows will occur in response to a storm of a given rainfall intensity. Using an empirical database and refined geospatial analysis methods, we defined new equations for the prediction of debris-flow likelihood using logistic regression methods. We showed that the new logistic regression model outperformed previous models used to predict debris-flow likelihood.

  17. The electronic states calculated using the sinusoidal potential for Cd1-xZnxS quantum dot superlattices

    Sakly, A.; Safta, N.; Mejri, H.; Lamine, A. Ben

    2011-01-01

    Research highlights: → This paper is dedicated to structures based on Cd 1-x Zn x S. - Abstract: The present work reports on a theoretical investigation of superlattices based on Cd 1-x Zn x S quantum dots embedded in an insulating material. The system to model is assumed to be a series of flattened cylindrical quantum dots with a finite barrier at the boundary and is studied using a sinusoidal potential. The electronic states of both Γ 1 - (ground) and Γ 2 - (first excited) minibands have been computed as a function of inter-quantum dot separation and Zn composition. An analysis of the results shows that the widths of Γ 1 - and Γ 2 - minibands decrease as the superlattice period and Zn content increase separately. Moreover, the sinusoidal shape of the confining potential accounts for the coupling between quantum dots quantitatively less than the Kronig-Penney potential model.

  18. Applying WHO's 'workforce indicators of staffing need' (WISN) method to calculate the health worker requirements for India's maternal and child health service guarantees in Orissa State.

    Hagopian, Amy; Mohanty, Manmath K; Das, Abhijit; House, Peter J

    2012-01-01

    In one district of Orissa state, we used the World Health Organization's Workforce Indicators of Staffing Need (WISN) method to calculate the number of health workers required to achieve the maternal and child health 'service guarantees' of India's National Rural Health Mission (NRHM). We measured the difference between this ideal number and current staffing levels. We collected census data, routine health information data and government reports to calculate demand for maternal and child health services. By conducting 54 interviews with physicians and midwives, and six focus groups, we were able to calculate the time required to perform necessary health care tasks. We also interviewed 10 new mothers to cross-check these estimates at a global level and get assessments of quality of care. For 18 service centres of Ganjam District, we found 357 health workers in our six cadre categories, to serve a population of 1.02 million. Total demand for the MCH services guaranteed under India's NRHM outpaced supply for every category of health worker but one. To properly serve the study population, the health workforce supply should be enhanced by 43 additional physicians, 15 nurses and 80 nurse midwives. Those numbers probably under-estimate the need, as they assume away geographic barriers. Our study established time standards in minutes for each MCH activity promised by the NRHM, which could be applied elsewhere in India by government planners and civil society advocates. Our calculations indicate significant numbers of new health workers are required to deliver the services promised by the NRHM.

  19. Comparison between airborne pollution measurement and calculation at 14 measuring points in the Federal State of Brandenburg; Vergleich Immissionsmessung - Immissionsberechnung fuer 14 verkehrsnahe Messpunkte im Land Brandenburg

    Friedrich, U. [Landesumweltamt Brandenburg, Potsdam (Germany). Abt. Immissionsschutz; Schierbaum, I. [Landesumweltamt Brandenburg, Potsdam (Germany). Abt. Immissionsschutz

    1997-02-01

    Airborne pollution measurements for the pollutants benzene and soot were carried out at 14 inner-city measuring points, close to traffic, in the Federal State of Brandenburg, using a distribution model for ideal build-up streets (CPB model) and a model assuming missing fringe buildings (Gauss model). The calculated annual mean values were compared with the measured annual mean values. Benzene: The annual mean values calculated with the help of the CPB model diverged from the measured annual mean values by {+-}25%, apart from one exception. Soot: The calculated annual mean values were always lower than the measured annual mean values. Emission-sources not considered in the calculation (tyre abrasion, secondary dust) are assumed to be the main cause for this difference. (orig.) [Deutsch] Es wurden an 14 innerstaedtischen verkehrsnahen Messpunkten im Land Brandenburg mit einem Ausbreitungsmodell fuer ideale Strassenschluchten (CPB-Modell) und einem Modell unter der Annahme fehlender Randbebauung (Gauss-Modell) Immissionsberechnungen fuer die Schadstoffe Benzol und Russ durchgefuehrt. Benzol: Die mittels CPB-Modell berechneten Jahresmittelwerte wichen bis auf eine Ausnahme maximal um {+-}25% von den Jahresmitteln der Messergebnisse ab. Russ: Die berechneten Jahremittel wiesen stets geringere Werte als die Jahresmittelwerte der Messung auf. Als Hauptursache fuer diese Differenz werden Emissionsquellen vermutet, die nicht bei der Berechnung beruecksichtigt wurden (Reifenabrieb, Sekundaerstaub). (orig.)

  20. The MSINDO-sCIS and MSINDO-UCIS methods. Procedures for the calculation of properties of excited states in molecules and periodic systems by a semiempirical approach

    Gadaczek, Immanuel Patrick

    2013-01-01

    Theoretical background, parameterization and performance of the newly developed semiempirical configuration interaction singles (CIS) method MSINDO-sCIS (scaled configuration interaction singles) are presented. The CIS Hamiltonian is modified by scaling of the Coulomb and exchange integrals and a semiempirical correction of the diagonal elements. For a recently proposed benchmark set of 28 medium-sized organic molecules, vertical excitation energies for singlet and triplet states have been calculated and statistically evaluated. A full reparameterization of the MSINDO method for both ground and excited state properties was performed. The results of the reparameterized MSINDO-sCIS method are compared to the currently best semiempirical method for excited states, OM3-CISDTQ by Thiel et al., and to other standard methods, such as time-dependent density- functional theory. The mean absolute deviation with respect to the theoretical best estimates (TBEs) for MSINDO-sCIS is 0.44 eV, comparable to the OM3 method but significantly smaller than for Zerner's INDO/S. The computational effort is strongly reduced compared to OM3-CISDTQ and OM3-MRCISD, since only single excitations are taken into account. Higher excitations are implicitly included by parameterization and the empirical correction term. By application of the Davidson-Liu block diagonalization method high computational efficiency is achieved. Furthermore it is demonstrated, that the MSINDO-sCIS method correctly describes charge-transfer (CT) states, that represent a crucial problem for time-dependent density functional theory (TD-DFT) methods. Additionally this method is extended to open-shell systems by the UCIS (unrestricted CIS) approach. MSINDO allows the calculation of periodic systems via the cyclic cluster model (CCM) which is a direct-space approach and therefore can be in principle combined with all molecular quantum-chemical techniques. The sCIS/UCIS equations are solved for a cluster with periodic

  1. Excitation energy of /sup 3/B/sub 1/ state of H/sub 2/O calculated from generalized oscillator strengths

    Klump, K N; Lassettre, E N

    1975-01-01

    Generalized oscillator strengths have been determined for the 7.4 eV excitation in H/sub 2/O at initial electron kinetic energies from 300 to 600 eV and squared momentum changes (of the colliding electron) to 4.5 a.u. These data are employed, in an approximate formula developed by Lassettre and Dillon, to calculate the excitation energy of the lowest /sup 3/B/sub 1/ state of H/sub 2/O. The value obtained, 7.0 eV, is in good agreement with accurate quantum chemical calculations and with experiment. The estimated uncertainty, based on errors found for CO and He, is 0.1 eV. This is a plausible estimate, not an upper bound.

  2. Oligothiophene-based colorimetric and ratiometric fluorescence dual-channel cyanide chemosensor: Sensing ability, TD-DFT calculations and its application as an efficient solid state sensor

    Lan, Linxin; Li, Tianduo; Wei, Tao; Pang, He; Sun, Tao; Wang, Enhua; Liu, Haixia; Niu, Qingfen

    2018-03-01

    An oligothiophene-based colorimetric and ratiometric fluorescence dual-channel cyanide chemosensor 3 T-2CN was reported. Sensor 3 T-2CN showed both naked-eye recognition and ratiometric fluorescence response for CN- with an excellent selectivity and high sensitivity. The sensing mechanism based on the nucleophilic attack of CN- on the vinyl Cdbnd C bond has been successfully confirmed by the optical measurements, 1H NMR titration, FT-IR spectra as well as the DFT/TD-DFT calculations. Moreover, the detection limit was calculated to be 0.19 μM, which is much lower than the maximum permission concentration in drinking water (1.9 μM). Importantly, test strips (filter paper and TLC plates) containing 3 T-2CN were fabricated, which could act as a practical and efficient solid state optical sensor for CN- in field measurements.

  3. Electronic states of thiophene/phenylene co-oligomers: Extreme-ultra violet excited photoelectron spectroscopy observations and density functional theory calculations

    Kawaguchi, Yoshizo; Sasaki, Fumio; Mochizuki, Hiroyuki; Ishitsuka, Tomoaki; Tomie, Toshihisa; Ootsuka, Teruhisa; Watanabe, Shuji; Shimoi, Yukihiro; Yamao, Takeshi; Hotta, Shu

    2013-01-01

    We have investigated electronic states in the valence electron bands for the thin films of three thiophene/phenylene co-oligomer (TPCO) compounds, 2,5-bis(4-biphenylyl)thiophene (BP1T), 1,4-bis(5-phenylthiophen-2-yl)benzene (AC5), and 1,4-bis{5-[4-(trifluoromethyl)phenyl]thiophen-2-yl}benzene (AC5-CF 3 ), by using extreme-UV excited photoelectron spectroscopy (EUPS). By comparing both EUPS spectra and secondary electron spectra between AC5 and AC5-CF 3 , we confirm that CF 3 substitution to AC5 deepens valence states by 2 eV, and increases the ionization energy by 3 eV. From the cut-off positions of secondary electron spectra, the work functions of AC5, AC5-CF 3 , and BP1T are evaluated to be 3.8 eV, 4.8 eV, and 4.0 eV, respectively. We calculate molecular orbital (MO) energy levels by the density functional theory and compare results of calculations with those of experiments. Densities of states obtained by broadening MO levels well explain the overall features of experimental EUPS spectra of three TPCOs.

  4. Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations.

    Rakhmatullin, Aydar; Polovov, Ilya B; Maltsev, Dmitry; Allix, Mathieu; Volkovich, Vladimir; Chukin, Andrey V; Boča, Miroslav; Bessada, Catherine

    2018-02-05

    The structures of several fluoroscandate compounds are presented here using a characterization approach combining powder X-ray diffraction and solid-state NMR. The structure of K 5 Sc 3 F 14 was fully determined from Rietveld refinement performed on powder X-ray diffraction data. Moreover, the local structures of NaScF 4 , Li 3 ScF 6 , KSc 2 F 7 , and Na 3 ScF 6 compounds were studied in detail from solid-state 19 F and 45 Sc NMR experiments. The 45 Sc chemical shift ranges for six- and seven-coordinated scandium environments were defined. The 19 F chemical shift ranges for bridging and terminal fluorine atoms were also determined. First-principles calculations of the 19 F and 45 Sc NMR parameters were carried out using plane-wave basis sets and periodic boundary conditions (CASTEP), and the results were compared with the experimental data. A good agreement between the calculated shielding constants and experimental chemical shifts was obtained. This demonstrates the good potential of computational methods in spectroscopic assignments of solid-state 45 Sc NMR spectroscopy.

  5. Valence universal multireference coupled cluster calculations of the properties of indium in its ground and excited states

    Das, Madhulita; Chaudhuri, Rajat K; Chattopadhyay, Sudip; Sinha Mahapatra, Uttam

    2011-01-01

    In view of its importance in high precision spectroscopy, the valence universal multireference coupled cluster (VU-MRCC) method with four-component relativistic spinors has been applied to compute ionization potential (IP) and excitation energies (EEs) of the indium atom (In I). The effect of electron correlations on the ground and excited state properties is investigated using different levels of CC approximations and basis sets. This study reveals that for a given basis, the linearized VU-MRCC method tends to underestimate the IP, EEs and other one-electron properties such as magnetic hyperfine constant (A) compared to the full blown VU-MRCC method. Our computed results have been compared with available theoretical and experimental data. The IP, EEs, A and oscillator strengths (f) determined at the VU-MRCC level are in excellent agreement with the experimental results. The properties reported here further demonstrate that a basis set with at least h-type of orbitals is ubiquitous to achieve converged results.

  6. Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

    Zhang, Hui; Zhang, Xin; Truhlar, Donald G; Xu, Xuefei

    2017-11-30

    The reaction between H and benzene is a prototype for reactions of radicals with aromatic hydrocarbons. Here we report calculations of the reaction rate constants and the branching ratios of the two channels of the reaction (H addition and H abstraction) over a wide temperature and pressure range. Our calculations, obtained with an accurate potential energy surface, are based on variational transition-state theory for the high-pressure limit of the addition reaction and for the abstraction reaction and on system-specific quantum Rice-Ramsperger-Kassel theory calibrated by variational transition-state theory for pressure effects on the addition reaction. The latter is a very convenient way to include variational effects, corner-cutting tunneling, and anharmonicity in falloff calculations. Our results are in very good agreement with the limited experimental data and show the importance of including pressure effects in the temperature interval where the mechanism changes from addition to abstraction. We found a negative temperature effect of the total reaction rate constants at 1 atm pressure in the temperature region where experimental data are missing and accurate theoretical data were previously missing as well. We also calculated the H + C 6 H 6 /C 6 D 6 and D + C 6 H 6 /C 6 D 6 kinetic isotope effects, and we compared our H + C 6 H 6 results to previous theoretical data for H + toluene. We report a very novel nonmonotonic dependence of the kinetic isotope effect on temperature. A particularly striking effect is the prediction of a negative temperature dependence of the total rate constant over 300-500 K wide temperature ranges, depending on the pressure but generally in the range from 600 to 1700 K, which includes the temperature range of ignition in gasoline engines, which is important because aromatics are important components of common fuels.

  7. State-to-state quantum mechanical calculations of rate coefficients for the D+ + H2 → HD + H+ reaction at low temperature.

    Honvault, P; Scribano, Y

    2013-10-03

    The dynamics of the D(+) + H2 → HD + H(+) reaction on a recent ab initio potential energy surface (Velilla, L.; Lepetit, B.; Aguado, A.; Beswick, J. A.; Paniagua, M. J. Chem. Phys. 2008, 129, 084307) has been investigated by means of a time-independent quantum mechanical approach. Cross-sections and rate coefficients are calculated, respectively, for collision energies below 0.1 eV and temperatures up to 100 K for astrophysical application. An excellent accord is found for collision energy above 5 meV, while a disagreement between theory and experiment is observed below this energy. We show that the rate coefficients reveal a slightly temperature-dependent behavior in the upper part of the temperature range considered here. This is in agreement with the experimental data above 80 K, which give a temperature independent value. However, a significant decrease is found at temperatures below 20 K. This decrease can be related to quantum effects and the decay back to the reactant channel, which are not considered by simple statistical approaches, such as the Langevin model. Our results have been fitted to appropriate analytical expressions in order to be used in astrochemical and cosmological models.

  8. L'impact de l'autoroute Tunis-Bizerte sur le paysage : apport de la géomatique

    H. SAMAALI,

    2010-09-01

    Full Text Available L’IMPACT DE L’AUTOROUTE TUNIS-BIZERTE SUR LE PAYSAG E : APPORT DE LA GÉOMATIQUE H. SAMAALI 1 , M. C. RABIA 1 , A. CHERIF 2 En signant le traité de libre-échange avec l’Union Européenne, la Tunisie s’est engagée à développer son économie et à s’ouvrir à la concurre nce au moyen du Schéma Directeur d’Aménagement du Territoire National de 1996 (SDATN . Le renforcement du réseau routier est un des axes structurants du SDATN. L’autoroute Tuni s-Bizerte a été l’un des projets qui assure la liaison entre les deux pôles du Nord-Est, le Grand Tunis et Bizerte. Le but du présent travail est l’étude de l’impact d e l’autoroute Tunis-Bizerte sur le paysage, naturel et l’occupation du sol (le milieu humain. Cette étude suppose le recours à des outils de gestion et de suivi bien adaptés. Elle vi se la mise en place d’une base de données sous SIG, afin d’indiquer et de prévoir l’influence de l ’autoroute à travers certaines zones clés : la forê t d’Errimel, Garaât El Mabtouha, la région d’El Alia, etc. Pour ce faire, nous avons suivi une approche intégr ant des données multi sources et multi dates (cartes, photographies aériennes et images sa tellitaires etc. qui a permis de bien apprécier les changements d’occupation des sols par suite de la réalisation de l’autoroute. L’impact de l’autoroute Tunis-Bizerte sur le paysag e naturel consiste à l’enlaidissement de plusieurs sites comme la forêt d’Errimel. L’impact se traduit, en effet, par la disparition du couvert végétal. La conséquence en est alors une ac célération de l’érosion éolienne et une apparition de dunes de sable. Au niveau de garaât E l Mabtouha, l’autoroute en vraie digue, découpe la garâa en deux sous-écosystèmes avec une perturbation des apports fluviatiles et par conséquent une influence sur la pédogenèse de la ré gion. Par ailleurs, certaines modifications en relation a vec l’homme et l

  9. Calculation of thermodynamic properties of sodium and potassium vapors on the base of semiempirical state equation. Group integrals and virial coefficients

    Reva, T.D.; Semenov, A.M.

    1984-01-01

    Statistically significant estimations of the second, third and fourth group integrals of sodium and potassium vapors were obtained in the framework of the initial atom method on the basis of semiempirical equation of state derived by the authors. Possibility is duscussed of estimating dimer, trimer and tetramer concentrations from these data with account of unideality of vapors. High rate of convergence of density and pressure group expansion is demonstrated. Virial coefficients were calculated. It is shown that virial expansions of thermodynamic functions diverge at elevated densities of the gases under study. The estimations of senior virial coefficients of sodium and potassium vapors available in literature were proved to be faulty

  10. State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio calculations.

    Bokarev, Sergey I; Dantz, Marcus; Suljoti, Edlira; Kühn, Oliver; Aziz, Emad F

    2013-08-23

    Nonradiative decay channels in the L-edge fluorescence yield spectra from transition-metal-aqueous solutions give rise to spectral distortions with respect to x-ray transmission spectra. Their origin is unraveled here using partial and inverse partial fluorescence yields on the microjet combined with multireference ab initio electronic structure calculations. Comparing Fe2+, Fe3+, and Co2+ systems we demonstrate and quantify unequivocally the state-dependent electron delocalization within the manifold of d orbitals as one origin of this observation.

  11. Calculation of the Aqueous Thermodynamic Properties of Citric Acid Cycle Intermediates and Precursors and the Estimation of High Temperature and Pressure Equation of State Parameters

    Mitchell Schulte

    2009-06-01

    Full Text Available The citric acid cycle (CAC is the central pathway of energy transfer for many organisms, and understanding the origin of this pathway may provide insight into the origins of metabolism. In order to assess the thermodynamics of this key pathway for microorganisms that inhabit a wide variety of environments, especially those found in high temperature environments, we have calculated the properties and parameters for the revised Helgeson-Kirkham-Flowers equation of state for the major components of the CAC. While a significant amount of data is not available for many of the constituents of this fundamental pathway, methods exist that allow estimation of these missing data.

  12. Classification des apports d’Internet à l’apprentissage des langues Classification of the Internet Contribution to Language Learning

    François Mangenot

    1998-12-01

    Full Text Available Cet article tente de classer les apports d’Internet à l’enseignement/apprentissage des langues en partant de l’approche centrée sur la tâche. Les exemples sont empruntés au FLE. L’unité classificatoire, appelée "ressource", n’est pas constituée simplement de ce que l’on trouve sur Internet (contenus des "pages" et sites, canaux de communication mais cherche aussi à prendre en compte, en les distinguant, l’activité de l’enseignant et celle de l’apprenant. Selon que l’on considère l’une ou l’autre des deux facettes d’Internet, l’information ou la communication, ressortent alors deux notions : concernant la recherche d’informations, on considère qu’il est fondamental que celle-ci soit guidée par des tâches ; concernant la communication, c’est la notion de projet qui est évoquée.This paper attempts to classify the contribution of the Internet to language teaching and learning. The approach is task-oriented and the examples use French as a Foreign Language. It is shown that the definition of a classifying unit, or "resource", should take account not only of the contents of the Internet (Web Pages, Web sites and communication tools, but should also consider what the teacher or learner are to do with these resources. From both aspects of the Internet, information and communication, arise two important concepts, those of task and project. The best way for the teacher to guide the search of information consists in giving students a task ; designing projects will avoid ’empty’ communication.

  13. Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: Resonance Raman and complete active space self-consistent field calculation study

    Ouyang, Bing; Xue, Jia-Dan; Zheng, Xuming; Fang, Wei-Hai

    2014-01-01

    The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S 2 (A′), S 6 (A′), and S 7 (A′) excited states were studied by using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The UV absorption bands of PITC were assigned. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared measurements, the density-functional theory computations, and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohexane, acetonitrile, and methanol solvents were, respectively, obtained at 299.1, 282.4, 266.0, 252.7, 228.7, 217.8, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PITC. The results indicated that the structural dynamics in the S 2 (A′), S 6 (A′), and S 7 (A′) excited states were very different. The conical intersection point CI(S 2 /S 1 ) were predicted to play important role in the low-lying excited state decay dynamics. Two major decay channels were predicted for PITC upon excitation to the S 2 (A′) state: the radiative S 2,min → S 0 transition and the nonradiative S 2 → S 1 internal conversion via CI(S 2 /S 1 ). The differences in the decay dynamics between methyl isothiocyanate and PITC in the first light absorbing excited state were discussed. The role of the intersystem crossing point ISC(S 1 /T 1 ) in the excited state decay dynamics of PITC is evaluated

  14. Ligand induced change of β2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis.

    Bai, Qifeng; Pérez-Sánchez, Horacio; Zhang, Yang; Shao, Yonghua; Shi, Danfeng; Liu, Huanxiang; Yao, Xiaojun

    2014-08-14

    The reported crystal structures of β2 adrenergic receptor (β2AR) reveal that the open and closed states of the water channel are correlated with the inactive and active conformations of β2AR. However, more details about the process by which the water channel states are affected by the active to inactive conformational change of β2AR remain illusive. In this work, molecular dynamics simulations are performed to study the dynamical inactive and active conformational change of β2AR induced by inverse agonist ICI 118,551. Markov state model analysis and free energy calculation are employed to explore the open and close states of the water channel. The simulation results show that inverse agonist ICI 118,551 can induce water channel opening during the conformational transition of β2AR. Markov state model (MSM) analysis proves that the energy contour can be divided into seven states. States S1, S2 and S5, which represent the active conformation of β2AR, show that the water channel is in the closed state, while states S4 and S6, which correspond to the intermediate state conformation of β2AR, indicate the water channel opens gradually. State S7, which represents the inactive structure of β2AR, corresponds to the full open state of the water channel. The opening mechanism of the water channel is involved in the ligand-induced conformational change of β2AR. These results can provide useful information for understanding the opening mechanism of the water channel and will be useful for the rational design of potent inverse agonists of β2AR.

  15. Chemical state analysis of heat-treated 6, 13-bis(triisopropylsilylethynyl) pentacene investigated by XPS valence band spectra, XANES spectra and first-principles calculation

    Muro, Maiko; Natsume, Yutaka; Kikuma, Jun; Setoyama, Hiroyuki

    2014-01-01

    X-ray photoelectron spectroscopy (XPS) valence band spectra reflect the chemical bonding states. To take this advantage, we tried to interpret experimental spectra by the occupied density of states (DOS) based on first principles calculation. In this work, we discussed XPS and X-ray Absorption Near Edge Structure (XANES) spectra of 6, 13-bis(triisopropylsilylethynyl) pentacene (TIPS-Pen), which is well known as an organic semiconductor. We studied chemical structure change of TIPS-Pen caused by heat-treatment at 300degC under nitrogen and under the air. It has been suggested that the structural change of pentacene skeleton by Diels-Alder type reaction occurs in both cases. In addition, the sample heat-treated under the air showed desorption of the isopropyl group and increase of oxygen concentration. (author)

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

    Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

    2008-04-24

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

  17. Monte Carlo calculations of the elastic moduli and pressure-volume-temperature equation of state for hexahydro-1,3,5-trinitro-1,3,5-triazine

    Sewell, Thomas D.; Bennett, Carl M.

    2000-01-01

    Isothermal-isobaric Monte Carlo calculations were used to obtain predictions of the elastic coefficients and derived engineering moduli and Poisson ratios for crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). The elastic coefficients were computed using the strain fluctuation formula due to Rahman and Parrinello [J. Chem. Phys. 76, 2662 (1982)]. Calculations were performed as a function of temperature (218 K≤T≤333 K) and hydrostatic pressure (0 GPa≤p≤4 GPa). The predicted values of the moduli and Poisson ratios under ambient conditions are in accord with general expectations for molecular crystals and with a very recent, unpublished determination for RDX. The moduli exhibit a sensitive pressure dependence whereas the Poisson ratios are relatively independent of pressure. The temperature dependence of the moduli is comparable to the precision of the results. However, the crystal does exhibit thermal softening for most pressures. An additional product of the calculations is information about the pressure-volume-temperature (pVT) equation of state. We obtain near-quantitative agreement with experiment for the case of hydrostatic compression and reasonable, but not quantitative, correspondence for thermal expansion. The results indicate a significant dependence of the thermal expansion coefficients on hydrostatic pressure. (c) 2000 American Institute of Physics

  18. Single crystal structures and theoretical calculations of uranium endohedral metallofullerenes (U@C2n , 2n = 74, 82) show cage isomer dependent oxidation states for U.

    Cai, Wenting; Morales-Martínez, Roser; Zhang, Xingxing; Najera, Daniel; Romero, Elkin L; Metta-Magaña, Alejandro; Rodríguez-Fortea, Antonio; Fortier, Skye; Chen, Ning; Poblet, Josep M; Echegoyen, Luis

    2017-08-01

    Charge transfer is a general phenomenon observed for all endohedral mono-metallofullerenes. Since the detection of the first endohedral metallofullerene (EMF), La@C 82 , in 1991, it has always been observed that the oxidation state of a given encapsulated metal is always the same, regardless of the cage size. No crystallographic data exist for any early actinide endohedrals and little is known about the oxidation states for the few compounds that have been reported. Here we report the X-ray structures of three uranium metallofullerenes, U@ D 3h -C 74 , U@ C 2 (5)-C 82 and U@ C 2v (9)-C 82 , and provide theoretical evidence for cage isomer dependent charge transfer states for U. Results from DFT calculations show that U@ D 3h -C 74 and U@ C 2 (5)-C 82 have tetravalent electronic configurations corresponding to U 4+ @ D 3h -C 74 4- and U 4+ @ C 2 (5)-C 82 4- . Surprisingly, the isomeric U@ C 2v (9)-C 82 has a trivalent electronic configuration corresponding to U 3+ @ C 2v (9)-C 82 3- . These are the first X-ray crystallographic structures of uranium EMFs and this is first observation of metal oxidation state dependence on carbon cage isomerism for mono-EMFs.

  19. The importance of the neutral region resistance for the calculation of the interface state in Pb/p-Si Schottky contacts

    Aydin, M.E.; Akkilic, K.; Kilicoglu, T.

    2004-01-01

    We have fabricated H-terminated Pb/p-type Si Schottky contacts with and without the native oxide layer to explain the importance of the fact that the neutral region resistance value is considered in calculating the interface state density distribution from the nonideal forward bias current-voltage (I-V) characteristics. The diodes with the native oxide layer (metal-insulating layer-semiconductor (MIS)) showed nonideal I-V behavior with an ideality factor value of 1.310 and the barrier height value of 0.746eV. An ideality factor value of 1.065 and a barrier height value of 0.743eV were obtained for the diodes without the native oxide layer (MS). At the same energy position near the top of the valance band, the calculated interface states density (Nss) values, obtained without taking into account the series resistance of the devices (i.e. without subtracting the voltage drop across the series resistance from the applied voltage values V) is almost one order of magnitude larger than Nss values obtained by taking into account the series resistance

  20. The DC electrical conductivity calculation purely from the dissipative component of the AC conductivity III. statistical ensemble inherent to state with DC current

    Milinski, N.; Milinski, E.

    2002-01-01

    Amorphous conductors such as liquid metals and alloys are subject to dc conductivity σ calculation here. Principal aim is to explore the impact on σ of the constitutive equation α * = 1, formulated and developed in the preceding papers. The nearly free electrons (NFE) model has been applied. Alkali metals are assumed to fit this model well, and sodium the best. Consequently, the results on these metals have been assumed reliable and relevant for conclusions making. The conclusion we made is: instead of the Fermi radius k f proper for the statistical ensemble in state of thermodynamics equilibrium, a new k ' f number is needed to be introduced into the linear response formula when calculating σ and α * . This k ' f is the length of the corresponding axis of ellipsoid proper for describing the statistical ensemble in the state with dc current. In the traditional interpretation of the linear response formula (Kubo formula) this conversion has been overlooked. Parameters of the mentioned ellipsoids are determined in this paper for a number of liquid metals of valency numbers 1,2,3,4, in addition to a selection of some binary and ternary conducting alloys. It is up to experimental measurements to decide how real this concept of restructuring the statistical ensemble is. (Authors)

  1. Declination Calculator

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  2. Ab initio calculation of transition state normal mode properties and rate constants for the H(T)+CH4(CD4) abstraction and exchange reactions

    Schatz, G.C.; Walch, S.P.; Wagner, A.F.

    1980-01-01

    We present ab initio (GVB--POL--CI) calculations for enough of the region about the abstraction and exchange saddle points for H(T)+CH 4 (CD 4 ) to perform a full normal mode analysis of the transition states. The resulting normal mode frequencies are compared to four other published surfaces: an ab initio UHF--SCF calculation by Carsky and Zahradnik, a semiempirical surface by Raff, and two semiempirical surfaces by Kurylo, Hollinden, and Timmons. Significant quantitative and qualitative differences exist between the POL--CI results and those of the other surfaces. Transition state theory rate constants and vibrationally adiabatic reaction threshold energies were computed for all surfaces and compared to available experimental values. For abstraction, the POL--CI rates are in good agreement with experimental rates and in better agreement than are the rates of any of the other surfaces. For exchange, uncertainties in the experimental values and in the importance of vibrationally nonadiabatic effects cloud the comparison of theory to experiment. Tentative conclusions are that the POL--CI barrier is too low by several kcal. Unless vibrationaly nonadiabatic effects are severe, the POL--CI surface is still in better agreement with experiment than are the other surfaces. The rates for a simple 3-atom transition state theory model (where CH 3 is treated as an atom) are compared to the rates for the full 6-atom model. The kinetic energy coupling of reaction coordinate modes to methyl group modes is identified as being of primary importance in determining the accuracy of the 3-atom model for this system. Substantial coupling in abstraction, but not exchange, causes the model to fail for abstraction but succeed for exchange

  3. Transition state theory thermal rate constants and RRKM-based branching ratios for the N((2)D) + CH(4) reaction based on multi-state and multi-reference ab initio calculations of interest for the Titan's chemistry.

    Ouk, Chanda-Malis; Zvereva-Loëte, Natalia; Scribano, Yohann; Bussery-Honvault, Béatrice

    2012-10-30

    Multireference single and double configuration interaction (MRCI) calculations including Davidson (+Q) or Pople (+P) corrections have been conducted in this work for the reactants, products, and extrema of the doublet ground state potential energy surface involved in the N((2)D) + CH(4) reaction. Such highly correlated ab initio calculations are then compared with previous PMP4, CCSD(T), W1, and DFT/B3LYP studies. Large relative differences are observed in particular for the transition state in the entrance channel resolving the disagreement between previous ab initio calculations. We confirm the existence of a small but positive potential barrier (3.86 ± 0.84 kJ mol(-1) (MR-AQCC) and 3.89 kJ mol(-1) (MRCI+P)) in the entrance channel of the title reaction. The correlation is seen to change significantly the energetic position of the two minima and five saddle points of this system together with the dissociation channels but not their relative order. The influence of the electronic correlation into the energetic of the system is clearly demonstrated by the thermal rate constant evaluation and it temperature dependance by means of the transition state theory. Indeed, only MRCI values are able to reproduce the experimental rate constant of the title reaction and its behavior with temperature. Similarly, product branching ratios, evaluated by means of unimolecular RRKM theory, confirm the NH production of Umemoto et al., whereas previous works based on less accurate ab initio calculations failed. We confirm the previous findings that the N((2)D) + CH(4) reaction proceeds via an insertion-dissociation mechanism and that the dominant product channels are CH(2)NH + H and CH(3) + NH. Copyright © 2012 Wiley Periodicals, Inc.

  4. DFT calculations of the charged states of N@C60 and Fe4 single molecule magnets investigated in tunneling spectroscopy

    Nossa, Javier; Islam, Fhokrul; Canali, Carlo; Pederson, Mark

    2012-02-01

    For device applications of single molecule magnets (SMMs) in high-density information storage and quantum-state control it is essential that the magnetic properties of the molecules remain stable under the influence of metallic contacts or surface environment. Recent tunneling experiments [1, 2] on N@C60 and Fe4 SMM have shown that these molecules preserve their magnetic characteristics when they are used as the central island of single-electron transistors. Although quantum spin models have been used extensively to study theoretically tunneling spectroscopy of SMMs, it has been shown recently that the orbital degrees of freedom, which is absent in spin models, can significantly affect the tunneling conductance [3]. In this work we present first-principles calculations of the neutral and charged states of N@C60 and Fe4 SMMs, and discuss a strategy to include their properties into a theory of quantum transport. We also present results of the magnetic anisotropy for the different charge states of Fe4 and discuss their relevance for experiments [2] in the sequential tunneling and cotunnelling regimes. [4pt] [1]. N. Roch et al., Phys. Rev. B 83, 081407 (2011). [0pt] [2]. A.S. Zyazin et al., Nano Lett. 10, 3307 (2010). [0pt] [3]. L. Michalak et al., Phys. Rev. Lett. 104, 017202 (2010).

  5. Comparison of Benedict-Webb-Rubin, Starling and Lee-Kesler equations of state for use in P-V-T calculations

    McFee, D.G.; Mueller, K.H.; Lielmezs, J.

    1982-01-01

    By means of the available experimental gas compressibility data, the predictive accuracy of the Benedict-Webb-Rubin, Starling and Lee-Kesler equations was tested over wide temperature and pressure ranges for the following commonly used industrial gases: CH 4 , C 2 H 6 , C 3 H 8 , CO 2 , Ar, He, H 2 and N 2 . The root mean square (RMS) percent errors calculated over the T-P range investigated for all compounds, showed a degree of superiority and ease of use of the Lee-Kesler equation over the Benedict-Webb-Rubin and Starling equations. In order to treat quantal fluids H 2 and He, the Benedict-Webb-Rubin equation was modified by making constant B 0 temperature dependent, while the Starling and Lee-Kesler equations were rewritten through inclusion of quantum effect corrected pseudo-critical state parameters. (orig.)

  6. Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra.

    Santoro, Fabrizio; Improta, Roberto; Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia

    2014-06-05

    The relative position of La and Lb ππ* electronic states in purine nucleobases is a much debated topic, since it can strongly affect our understanding of their photoexcited dynamics. To assess this point, we calculated the absorption and magnetic circular dichroism (MCD) spectra of adenine, guanine, and their nucleosides in gas-phase and aqueous solution, exploiting recent developments in MCD computational technology within time-dependent density functional theory. MCD spectroscopy allows us to resolve the intense S0→ La transition from the weak S0→ Lb transition. The spectra obtained in water solution, by using B3LYP and CAM-B3LYP functionals and describing solvent effect by cluster models and by the polarizable continuum model (PCM), are in very good agreement with the experimental counterparts, thus providing direct and unambiguous evidence that the energy ordering predicted by TD-DFT, La < Lb, is the correct one.

  7. First-principles calculation of the elastic constants, the electronic density of states and the ductility mechanism of the intermetallic compounds: YAg, YCu and YRh

    Wu Yurong [College of Electromechanical Engineering, Hunan University of Science and Technology, Xiantang 411201 (China); Hu Wangyu [Department of Applied Physics, Hunan University, Changsha 410082 (China)], E-mail: wangyuhu2001cn@yahoo.com.cn; Han Shaochang [Department of Applied Physics, Hunan University, Changsha 410082 (China)

    2008-10-01

    First-principles calculations have been used to study the elastic and electronic properties of ductility rare-earth alloy YM (M=Ag, Cu, Rh) systems. The ductility mechanism for these alloys is studied from microscopic aspect, via electronic density of states (DOS). The Fermi energy lies near a local minimum, and the hybridization is stronger than that of the common NiAl alloy, demonstrating that the ductility of these alloys is much better than that of NiAl alloy. Elastic modulus, namely, shear modulus C'=(C{sub 11}-C{sub 12})/2, bulk modulus B and C{sub 44} are calculated by volume-conserving orthorhombic, hydrostatic pressure and tri-axial shear strain, respectively. Moreover, lattice parameters, antiphase boundary (APB) energies and unstable stacking fault energies of these alloys are also studied. The APB energies are greater than the unstable stacking fault energies for these alloy systems, and this is a characteristic of the ductility rare-earth alloy. The APB energies of YRh are the highest ones in these three YM alloys, which make dislocation dissociation difficult. The DOS and APB energy results show that the ductility of YRh may be worst in these three YM systems.

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

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

    2018-02-22

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

  9. FRAPCON-3: A computer code for the calculation of steady-state, thermal-mechanical behavior of oxide fuel rods for high burnup

    Berna, G.A.; Beyer, G.A.; Davis, K.L.; Lanning, D.D.

    1997-12-01

    FRAPCON-3 is a FORTRAN IV computer code that calculates the steady-state response of light water reactor fuel rods during long-term burnup. The code calculates the temperature, pressure, and deformation of a fuel rod as functions of time-dependent fuel rod power and coolant boundary conditions. The phenomena modeled by the code include (1) heat conduction through the fuel and cladding, (2) cladding elastic and plastic deformation, (3) fuel-cladding mechanical interaction, (4) fission gas release, (5) fuel rod internal gas pressure, (6) heat transfer between fuel and cladding, (7) cladding oxidation, and (8) heat transfer from cladding to coolant. The code contains necessary material properties, water properties, and heat-transfer correlations. The codes' integral predictions of mechanical behavior have not been assessed against a data base, e.g., cladding strain or failure data. Therefore, it is recommended that the code not be used for analyses of cladding stress or strain. FRAPCON-3 is programmed for use on both mainframe computers and UNIX-based workstations such as DEC 5000 or SUN Sparcstation 10. It is also programmed for personal computers with FORTRAN compiler software and at least 8 to 10 megabytes of random access memory (RAM). The FRAPCON-3 code is designed to generate initial conditions for transient fuel rod analysis by the FRAPTRAN computer code (formerly named FRAP-T6)

  10. First-principles calculation of the elastic constants, the electronic density of states and the ductility mechanism of the intermetallic compounds: YAg, YCu and YRh

    Wu Yurong; Hu Wangyu; Han Shaochang

    2008-01-01

    First-principles calculations have been used to study the elastic and electronic properties of ductility rare-earth alloy YM (M=Ag, Cu, Rh) systems. The ductility mechanism for these alloys is studied from microscopic aspect, via electronic density of states (DOS). The Fermi energy lies near a local minimum, and the hybridization is stronger than that of the common NiAl alloy, demonstrating that the ductility of these alloys is much better than that of NiAl alloy. Elastic modulus, namely, shear modulus C'=(C 11 -C 12 )/2, bulk modulus B and C 44 are calculated by volume-conserving orthorhombic, hydrostatic pressure and tri-axial shear strain, respectively. Moreover, lattice parameters, antiphase boundary (APB) energies and unstable stacking fault energies of these alloys are also studied. The APB energies are greater than the unstable stacking fault energies for these alloy systems, and this is a characteristic of the ductility rare-earth alloy. The APB energies of YRh are the highest ones in these three YM alloys, which make dislocation dissociation difficult. The DOS and APB energy results show that the ductility of YRh may be worst in these three YM systems

  11. The Effects of Data Gaps on the Calculated Monthly Mean Maximum and Minimum Temperatures in the Continental United States: A Spatial and Temporal Study.

    Stooksbury, David E.; Idso, Craig D.; Hubbard, Kenneth G.

    1999-05-01

    Gaps in otherwise regularly scheduled observations are often referred to as missing data. This paper explores the spatial and temporal impacts that data gaps in the recorded daily maximum and minimum temperatures have on the calculated monthly mean maximum and minimum temperatures. For this analysis 138 climate stations from the United States Historical Climatology Network Daily Temperature and Precipitation Data set were selected. The selected stations had no missing maximum or minimum temperature values during the period 1951-80. The monthly mean maximum and minimum temperatures were calculated for each station for each month. For each month 1-10 consecutive days of data from each station were randomly removed. This was performed 30 times for each simulated gap period. The spatial and temporal impact of the 1-10-day data gaps were compared. The influence of data gaps is most pronounced in the continental regions during the winter and least pronounced in the southeast during the summer. In the north central plains, 10-day data gaps during January produce a standard deviation value greater than 2°C about the `true' mean. In the southeast, 10-day data gaps in July produce a standard deviation value less than 0.5°C about the mean. The results of this study will be of value in climate variability and climate trend research as well as climate assessment and impact studies.

  12. First principles calculations of the magnetic and hyperfine properties of Fe/N/Fe and Fe/O/Fe multilayers in the ground state of cohesive energy

    dos Santos, A. V.; Samudio Pérez, C. A.; Muenchen, D.; Anibele, T. P.

    2015-01-01

    The ground state properties of Fe/N/Fe and Fe/O/Fe multilayers were investigated using the first principles calculations. The calculations were performed using the Linearized Augmented Plane Wave (LAPW) method implemented in the Wien2k code. A supercell consisting of one layer of nitride (or oxide) between two layers of Fe in the bcc structure was used to model the structure of the multilayer. The research in new materials also stimulated theoretical and experimental studies of iron-based nitrides due to their variety of structural and magnetic properties for the potential applications as in high strength steels and for high corrosion resistance. It is obvious from many reports that magnetic iron nitrides such as γ-Fe4N and α-Fe16N2 have interesting magnetic properties, among these a high magnetisation saturation and a high density crimp. However, although Fe-N films and multilayers have many potential applications, they can be produced in many ways and are being extensively studied from the theoretical point of view there is no detailed knowledge of their electronic structure. Clearly, efforts to understand the influence of the nitrogen atoms on the entire electronic structure are needed as to correctly interpret the observed changes in the magnetic properties when going from Fe-N bulk compounds to multilayer structures. Nevertheless, the N atoms are not solely responsible for electronics alterations in solid compounds. Theoretical results showed that Fe4X bulk compounds, where X is a variable atom with increasing atomic number (Z), the nature of bonding between X and adjacent Fe atoms changes from more covalent to more ionic and the magnetic moments of Fe also increase for Z=7, i.e. N. This is an indicative that atoms with a Z number higher than 7, i.e., O, can produce several new alterations in the entire magnetic properties of Fe multilayers. This paper presents the first results of an ab-initio electronic structure calculations, performed for Fe-N and Fe

  13. Self-consistent calculation of the longitudinal NMR for the Balian--Werthamer and Anderson--Brinkman--Morel states of superfluid 3He

    Tewordt, L.; Fay, D.; Doerre, P.; Einzel, D.

    1975-01-01

    The general equations of motion for the Green's functions and correlation functions and the associated conservation laws for an anisotropic superfluid are derived. This leads to a simple commutator relation for the total angular momentum of the system and the p-wave pair amplitude. The longitudinal NMR frequencies for both the Balian--Werthamer (BW) and Anderson--Brinkman--Morel (ABM) states are calculated rigorously within the self-consistent random phase approximation scheme, taking account of all the degrees of freedom of the complex fluctuations of the order parameter (18 components) and their couplings via the dipole interactions. The results for the low-frequency resonances (ω much less than Δ) are in agreement with those of Leggett except in the vicinity of T/sub c/. In addition, in the presence of the dipole interaction, we find longitudinal resonances at ω = (8/5)/sup 1/2/Δ and ω = 2/sup 1/2/Δ for the BW and ABM states, respectively. (2 figures)

  14. Determination of accurate 1H positions of an alanine tripeptide with anti-parallel and parallel β-sheet structures by high resolution 1H solid state NMR and GIPAW chemical shift calculation.

    Yazawa, Koji; Suzuki, Furitsu; Nishiyama, Yusuke; Ohata, Takuya; Aoki, Akihiro; Nishimura, Katsuyuki; Kaji, Hironori; Shimizu, Tadashi; Asakura, Tetsuo

    2012-11-25

    The accurate (1)H positions of alanine tripeptide, A(3), with anti-parallel and parallel β-sheet structures could be determined by highly resolved (1)H DQMAS solid-state NMR spectra and (1)H chemical shift calculation with gauge-including projector augmented wave calculations.

  15. CONTAIN calculations

    Scholtyssek, W.

    1995-01-01

    In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident 'medium-sized leak in the cold leg', especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)

  16. La ponction biopsie hépatique à Dakar: indications, complications et apport diagnostique - à propos de 70 cas

    Touré, Papa Souleymane; Léye, Abdoulaye; Diop, Madoky Maguette; Gueye, Mame Daouda; Léye, Yakham Mohamed; Berthé, Adama; Mourtalla Ka, Mamadou

    2014-01-01

    Introduction Les objectifs de notre travail étaient de déterminer les indications, les complications et l'apport diagnostique de la ponction biopsie hépatique (PBH) transpariétale. Méthodes Il s'agissait d'une étude rétrospective descriptive allant du janvier 2006 à décembre 2010, réalisée dans le service de Médecine Interne de l'hôpital de Pikine de Dakar. Etaient inclus, tous les malades ayant subi une biopsie hépatique, en ambulatoire ou en hospitalisation. Etaient exclus, tous les patients qui ont bénéficié d'une PBH dont les résultats n'ont pas été retrouvés. Les données suivantes étaient étudié: l’âge, le sexe, les indications, la taille du fragment biopsique, Le nombre de carottes, les complications, la comparaison des diagnostics pré biopsiques avec les comptes rendus histologiques. Résultats Ont été colligées 70 patients atteints d'hépatopathie chronique ayant bénéficiés d'une PBH. Il s'agissait de 46 hommes (65.71%) et 24 femmes (34.29%). L’âge moyen des patients était de 36 ans. Les PBH étaient réalisées en ambulatoire chez 58 patients (82.86%) et chez 12 malades hospitalisés (17,14%). Les indications étaient dominées par les hépatites virales chroniques dans 62,86% (44cas), suivi des processus tumoraux du foie dans 24.29% (17 cas). Les complications survenues chez 15 patients (21.43%) étaient représentées de 14 cas de douleur (20%) et d'un cas de malaise vagal (1.43%). Les 70 PBH effectuées ont ramené une carotte dans 35,71% des cas, 2 à 6 carottes dans 32,87% des cas. La longueur moyenne des fragments biopsiques était de 22 ±8 mm. Soixante-six résultats étaient interprétables et 4 non interprétables soit une performance diagnostique de 94,29%. Conclusion La PBH est de pratique sure, avec un respect des contres indications et une bonne maitrise de la technique. Son acceptabilité a été bonne dans notre pratique et sa rentabilité diagnostique excellente. Elle devrait être beaucoup plus

  17. High and low oxidation states and special bonding situations. An investigation of f-elements, xenon and fluorine by matrix-isolation spectroscopy and quantum-chemical calculations

    Vent-Schmidt, Thomas

    2015-11-30

    During this thesis, the matrix-isolation technique in conjuction with quantum-chemical calculations has been employed in order to synthesize and characterize new compounds. The focus of the study were new species of the actinide and lanthanide series, but the photochemistry of XeO{sub 4} and the polyfluorides were also investigated. Based on the experience of laser ablated uranium and thorium atoms with H{sub 2} and F{sub 2} the reaction of these actinide atoms with HF has been investigated. The main products in these experiments are HThF and HUF which contain an actinide metal in the rather scarce +II oxidation state. In addition, the deuterated compounds have also been prepared and the isotopic shifts support the assignment. The higher hydride fluorides of thorium such as HThF{sub 3}, H{sub 2}ThF{sub 2} and H{sub 3}ThF have also been observed, whereas there is only little evidence for higher uranium hydride fluorides. The different behavior of the two metals under similar reaction conditions has been investigated theoretically. Besides the hydride fluorides, the reaction of the actinide atoms with HF gives also rise to the low valent fluorides and hydrides such as AnH and AnF (An = U, Th). These compounds have already been identified in experiments using fluorine or hydrogen as reagent, but a more reliable assignment can be made in these experiments due to the lower concentration of H or F. In addition, ThF{sub 2} has been observed in these experiments and there is evidence for the unknown difluoride of uranium, which will be addressed in a future paper. Experiments with laser ablated uranium and thorium atoms were extended to the reaction of these metals with H{sub 2}Se. Previous experiments using H{sub 2}O and H{sub 2}S instead of H{sub 2}Se yielded H{sub 2}AnX (An = U, Th; X = O, S) compounds which show evidence for an actinide-chalcogenide multiple bond. The new synthesized species H{sub 2}ThSe and H{sub 2}USe are characterized by their symmetric and

  18. Mössbauer spectroscopy and DFT calculations on all protonation states of the 2Fe-2S cluster of the Rieske protein

    Müller, C. S.; Auerbach, H.; Stegmaier, K.; Wolny, J. A.; Schünemann, V.; Pierik, A. J.

    2017-11-01

    The Thermus thermophilus Rieske protein ( TtRP) contains a 2Fe-2S cluster with one iron (Fe-Cys) coordinated by four sulfur atoms (2xS2- and 2xCys) and one iron (Fe-His) by two sulfur and two nitrogen atoms (2xS2-, His134 and His154). Here, the protein is investigated at three pH values (6.0, 8.5 and 10.5) in order to elucidate the protonation states of the His-ligands. Examination of the effect of protonation on the electronic structure of the cluster via Mössbauer spectroscopy gives a deeper understanding of the coupling of electron transfer to the protonation state of the His-ligands. Two components (1 referring to Fe-Cys and 2 to Fe-His) with parameters typical for a diamagnetic [2Fe-2S]2+ cluster are detected. The Mössbauer parameters and the protonation state clearly correlate: while δ remains almost pH-independent with δ 1 (pH6.0) = 0.23 (± 0.01) mms- 1 and δ 1 (pH10.5) = 0.24 (± 0.01) mms- 1 for Fe-Cys, it decreases for Fe-His from δ 2 (pH6.0) = 0.34 (± 0.01) mms- 1 to δ 2 (pH10.5) = 0.28 (± 0.01) mms- 1. Δ E Q changes from Δ E Q1 (pH6.0) = 0.57 (± 0.01) mms- 1 to Δ E Q1 (pH10.5) = 0.45 (± 0.01) mms- 1 and from Δ E Q2 (pH6.0) = 1.05 (± 0.01) mms- 1 to Δ E Q2 (pH10.5) = 0.71 (± 0.01) mms- 1. Density functional theory (DFT)-calculations based on the crystal structure (pdb 1NYK) (Hunsicker-Wang et al. Biochemistry 42, 7303, 2003) have been performed for the Rieske-cluster with different His-ligand protonation states, reproducing the experimentally observed trend.

  19. On the mechanism of non-radiative decay of blue fluorescent protein chromophore: New insight from the excited-state molecular dynamics simulations and potential energy calculations

    Zhao, Li; Liu, Jian-Yong; Zhou, Pan-Wang

    2017-11-01

    A detailed theoretical investigation based on the ab initio on-the-fly surface hopping dynamics simulations and potential energy surfaces calculations has been performed to unveil the mechanism of the photoinduced non-adiabatic relaxation process of the isolated blue fluorescent protein (BFP) chromophore in gas phase. The data analysis presents that the dominant reaction coordinate of the BFP chromophore is driven by a rotation motion around the CC double bridging bond, which is in remarkable difference with a previous result which supports a Hula-Twist rotation pattern. Such behavior is consistent with the double bond rotation pattern of the GFP neutral chromophore. In addition, the dynamics simulations give an estimated decay time of 1.1 ps for the S1 state, which is agrees well with the experimental values measured in proteins. The present work offers a straightforward understanding for the decay mechanism of the BFP chromophore and suggestions of the photochemical properties of analogous protein chromophores. We hope the current work would be helpful for further exploration of the BFP photochemical and photophysical properties in various environments, and can provide guidance and prediction for rational design of the fluorescent proteins catering for different demands.

  20. Predicting Keto-Enol Equilibrium from Combining UV/Visible Absorption Spectroscopy with Quantum Chemical Calculations of Vibronic Structures for Many Excited States. A Case Study on Salicylideneanilines.

    Zutterman, Freddy; Louant, Orian; Mercier, Gabriel; Leyssens, Tom; Champagne, Benoît

    2018-06-21

    Salicylideneanilines are characterized by a tautomer equilibrium, between an enol and a keto form of different colors, at the origin of their remarkable thermochromic, solvatochromic, and photochromic properties. The enol form is usually the most stable but appropriate choice of substituents and conditions (solvent, crystal, host compound) can displace the equilibrium toward the keto form so that there is a need for fast prediction of the keto:enol abundance ratio. Here we demonstrate the reliability of a combined theoretical-experimental method, based on comparing simulated and measured UV/visible absorption spectra, to determine this keto/enol ratio. The calculations of the excitation energies, oscillator strengths, and vibronic structures of both enol and keto forms are performed for all excited states absorbing in the relevant (visible and near-UV) wavelength range at the time-dependent density functional theory level by accounting for solvent effects using the polarizable continuum model. This approach is illustrated for two salicylideneaniline derivatives, which are present, in solution, under the form of keto-enol mixtures. The results are compared to those of chemometric analysis as well as ab initio predictions of the reaction free enthalpies.

  1. Apports spontanés en acides gras oméga 3 chez des diabétiques de type 2 tunisiens

    Jamoussi Henda; Chaabouni Salma; Gammoudi Amel; Mahjoub Faten; Ounaissa Kamilia; Berriche Olfa; Amrouche Chiraz; Blouza Samira

    2014-01-01

    Il est admis à l’unanimité que les acides gras oméga 3 ont de multiples bénéfices pour la santé et plus précisément des effets protecteurs contre les maladies cardiovasculaires et neurodégénératives. L’objectif de ce travail était d’estimer les apports spontanés en acides alphalinolénique (ALA), docosahexaénoïque (DHA), éicosapentaénoïque (EPA) et linoléique (LA). Cette étude d’observation a été réalisée auprès de 42 diabétiques de type ...

  2. Burnout calculation

    Li, D.

    1980-01-01

    Reviewed is the effect of heat flux of different system parameters on critical density in order to give an initial view on the value of several parameters. A thorough analysis of different equations is carried out to calculate burnout is steam-water flows in uniformly heated tubes, annular, and rectangular channels and rod bundles. Effect of heat flux density distribution and flux twisting on burnout and storage determination according to burnout are commended [ru

  3. Evaluation of the reduction of boron-10 in the control rods in the BWR of the Laguna Verde Central, through steady state calculations

    Montes T, J.L.; Perusquia, R.; Hernandez, J.L.; Ramirez S, J.R.

    2003-01-01

    One of the more important aspects related with the safety and economy in the operation of a nuclear power reactor, it is without a doubt the control of the reactivity. During the normal operation of a reactor of boiling water (BWR-Boiling Water Reactor), the control of the reactivity in the nucleus it is strongly determined by the efficiency of the control rods. In the case of the Laguna Verde Nuclear power station (CNLV) the nucleus of the reactors has 109 control rods grouped in 4 sets. The CNLV at the moment uses the CCC method (Control Cell Core) in the design of the cycle. With this method only the A2 group is used for the control of the reactivity at full power. With the purpose of quantifying the effect of the decrease of the burnable poison (B 4 C) of the control rods and in particular to the effect due to the postulated lost of 10% of Boron 10, it was carried out a series of calculations of the nucleus in stationary state by means of the system of HELIOS/CM-PRESTO codes. In this work the main derived results of these 3D simulations(three dimensions) of the reactors of the CNLV are presented. It was analyzed the one behavior of the infinite neutron multiplication factor (K infinite ), at fuel assemble cell level used in an equilibrium cycle for the CNLV. It was also analyzed the effect in the shutdown margin (ShutDown Margin- SDM) in cold condition CZP (Cold Zero Power). Its are also included those results of the ARI cases (All Rods In) and SRO (Strong Rod Out). From the cases in condition HFP (Hot Full Power) the behavior of the effective multiplication factor (K eff ) is presented. (Author)

  4. Large scale GW calculations

    Govoni, Marco; Argonne National Lab., Argonne, IL; Galli, Giulia; Argonne National Lab., Argonne, IL

    2015-01-01

    We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm, which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. The newly developed technique was applied to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons

  5. Reliability calculations

    Petersen, K.E.

    1986-03-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested. (author)

  6. Calculator calculus

    McCarty, George

    1982-01-01

    How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en­ couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...

  7. Acid-base interactions and secondary structures of poly-L-lysine probed by 15N and 13C solid state NMR and Ab initio model calculations.

    Dos, Alexandra; Schimming, Volkmar; Tosoni, Sergio; Limbach, Hans-Heinrich

    2008-12-11

    The interactions of the 15N-labeled amino groups of dry solid poly-L-lysine (PLL) with various halogen and oxygen acids HX and the relation to the secondary structure have been studied using solid-state 15N and 13C CPMAS NMR spectroscopy (CP = cross polarization and MAS = magic angle spinning). For comparison, 15N NMR spectra of an aqueous solution of PLL were measured as a function of pH. In order to understand the effects of protonation and hydration on the 15N chemical shifts of the amino groups, DFT and chemical shielding calculations were performed on isolated methylamine-acid complexes and on periodic halide clusters of the type (CH3NH3(+)X(-))n. The combined experimental and computational results reveal low-field shifts of the amino nitrogens upon interaction with the oxygen acids HX = HF, H2SO4, CH3COOH, (CH3)2POOH, H3PO4, HNO3, and internal carbamic acid formed by reaction of the amino groups with gaseous CO2. Evidence is obtained that only hydrogen-bonded species of the type (Lys-NH2***H-X)n are formed in the absence of water. 15N chemical shifts are maximum when H is located in the hydrogen bond center and then decrease again upon full protonation, as found for aqueous solution at low pH. By contrast, halogen acids interact in a different way. They form internal salts of the type (Lys-NH3(+)X(-))n via the interaction of many acid-base pairs. This salt formation is possible only in the beta-sheet conformation. By contrast, the formation of hydrogen-bonded complexes can occur both in beta-sheet domains as well as in alpha-helical domains. The 15N chemical shifts of the protonated ammonium groups increase when the size of the interacting halogen anions is increased from chloride to iodide and when the number of the interacting anions is increased. Thus, the observed high-field 15N shift of ammonium groups upon hydration is the consequence of replacing interacting halogen atoms by oxygen atoms.

  8. Reliability Calculations

    Petersen, Kurt Erling

    1986-01-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety...... and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic...... approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very...

  9. Spin fluctuations in liquid 3He: a strong-coupling calculation of T/sub c/ and the normal-state distribution function

    Fay, D.; Layzer, A.

    1975-01-01

    The Berk--Schrieffer method of strong-coupling superconductivity for nearly ferromagnetic systems is generalized to arbitrary L-state pairing and realistic (hard-core) potentials. Application to 3 He yields a P-state transition but very low values for T/sub c/ and an unsatisfactory normal-state momentum distribution

  10. Advanced burnup calculation code system in a subcritical state with continuous-energy Monte Carlo code for fusion-fission hybrid reactor

    Matsunaka, Masayuki; Ohta, Masayuki; Miyamaru, Hiroyuki; Murata, Isao

    2009-01-01

    The fusion-fission (FF) hybrid reactor is a promising energy source that is thought to act as a bridge between the existing fission reactor and the genuine fusion reactor in the future. The burnup calculation system that aims at precise burnup calculations of a subcritical system was developed for the detailed design of the FF hybrid reactor, and the system consists of MCNP, ORIGEN, and postprocess codes. In the present study, the calculation system was substantially modified to improve the calculation accuracy and at the same time the calculation speed as well. The reaction rate estimation can be carried out accurately with the present system that uses track-length (TL) data in the continuous-energy treatment. As for the speed-up of the reaction rate calculation, a new TL data bunching scheme was developed so that only necessary TL data are used as long as the accuracy of the point-wise nuclear data is conserved. With the present system, an example analysis result for our proposed FF hybrid reactor is described, showing that the computation time could really be saved with the same accuracy as before. (author)

  11. Calculativeness and trust

    Frederiksen, Morten

    2014-01-01

    Williamson’s characterisation of calculativeness as inimical to trust contradicts most sociological trust research. However, a similar argument is found within trust phenomenology. This paper re-investigates Williamson’s argument from the perspective of Løgstrup’s phenomenological theory of trust....... Contrary to Williamson, however, Løgstrup’s contention is that trust, not calculativeness, is the default attitude and only when suspicion is awoken does trust falter. The paper argues that while Williamson’s distinction between calculativeness and trust is supported by phenomenology, the analysis needs...... to take actual subjective experience into consideration. It points out that, first, Løgstrup places trust alongside calculativeness as a different mode of engaging in social interaction, rather conceiving of trust as a state or the outcome of a decision-making process. Secondly, the analysis must take...

  12. Public report on health: Development of a nutritive value calculator for Indian foods and analysis of food logs and nutrient intake in 6 states

    C. Sathyamala (Christina); N.J. Kurian; D.E. Anuradha; K.B. Saxena; R. Priya (Ritu); R. Baru (Rama); R. Srivastava (Ravi); O. Mittal (Onkar); C. Noronha (Claire); M. Samson (Meera); S. Khalsa (Sneh); A. Puliyel (Ashish); J.M. Puliyel (Jacob M)

    2014-01-01

    textabstractThe Public Report on Health (PRoH) was initiated in 2005 to understand public health issues for people from diverse backgrounds living in different region specific contexts. States were selected purposively to capture a diversity of situations from better-performing states and

  13. Faddeev calculations of the (K)over-bar N N system with a chirally motivated (K)over-bar N interaction. II. The K- pp quasibound state

    Revai, J.; Shevchenko, Nina V.

    2014-01-01

    Roč. 90, č. 3 (2014), 034004 ISSN 0556-2813 R&D Projects: GA ČR(CZ) GAP203/12/2126; GA MŠk LG14038 Institutional support: RVO:61389005 Keywords : Faddeev calculations * scattering Subject RIV: BE - Theoretical Physics Impact factor: 3.733, year: 2014

  14. How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2

    Hüser, Falco; Olsen, Thomas; Thygesen, Kristian Sommer

    2013-01-01

    We present first-principles many-body calculations of the dielectric constant, quasiparticle band structure, and optical absorption spectrum of monolayer MoS2 using a supercell approach. As the separation between the periodically repeated layers is increased, the dielectric function of the layer...

  15. An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.

    Qu, Chen; Bowman, Joel M

    2016-09-14

    We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm -1 and the barrier for the double-proton transfer on the PES is 2848 cm -1 , in good agreement with the directly-calculated ab initio value of 2853 cm -1 . The zero-point vibrational energy of 15 337 ± 7 cm -1 is obtained from diffusion Monte Carlo calculations. Energies of fundamentals of fifteen modes are calculated using the vibrational self-consistent field and virtual-state configuration interaction method. The ground-state tunneling splitting is computed using a reduced-dimensional Hamiltonian with relaxed potentials. The highest-level, four-mode coupled calculation gives a tunneling splitting of 0.037 cm -1 , which is roughly twice the experimental value. The tunneling splittings of (DCOOH) 2 and (DCOOD) 2 from one to three mode calculations are, as expected, smaller than that for (HCOOH) 2 and consistent with experiment.

  16. Global nuclear-structure calculations

    Moeller, P.; Nix, J.R.

    1990-01-01

    The revival of interest in nuclear ground-state octupole deformations that occurred in the 1980's was stimulated by observations in 1980 of particularly large deviations between calculated and experimental masses in the Ra region, in a global calculation of nuclear ground-state masses. By minimizing the total potential energy with respect to octupole shape degrees of freedom in addition to ε 2 and ε 4 used originally, a vastly improved agreement between calculated and experimental masses was obtained. To study the global behavior and interrelationships between other nuclear properties, we calculate nuclear ground-state masses, spins, pairing gaps and Β-decay and half-lives and compare the results to experimental qualities. The calculations are based on the macroscopic-microscopic approach, with the microscopic contributions calculated in a folded-Yukawa single-particle potential

  17. Calorimetric, FTIR and 1H NMR measurements in combination with DFT calculations for monitoring solid-state changes of dynamics of sibutramine hydrochloride.

    Pajzderska, Aleksandra; Chudoba, Dorota M; Mielcarek, Jadwiga; Wąsicki, Jan

    2012-10-01

    Two forms of sibutramine hydrochloride, monohydrate and anhydrous, have been investigated by calorimetric methods, Fourier transform infrared (FTIR) absorption and (1) H nuclear magnetic resonance (NMR) measurements as well as by density functional theory (DFT) of vibrational frequencies and infrared intensities, calculations of steric hindrances and Monte Carlo simulations. The results of FTIR spectra combined with DFT calculations permitted identification of the bands corresponding to the dynamics and vibrations of water molecules. NMR study and Monte Carlo simulations revealed the occurrence of reorientation jumps of the methyl groups in sibutramine cation and also revealed that the reorientation of isopropyl group is possible only in sibutramine monohydrate hydrochloride. The hydration of sibutramine hydrochloride causes a change in the conformation of sibutramine cation. Copyright © 2012 Wiley-Liss, Inc.

  18. Ising-type anisotropy and spin state transitions in GdBaCo2O5.5 from first-principles calculations

    Pardo, V.; Baldomir, D.; Castro, J.; Iglesias, M.; Arias, J.E.

    2007-01-01

    Ising-type behaviour of GdBaCo 2 O 5.5 is analyzed from first principles calculations of the electronic structure of the material. The variations in its magnetic anisotropy properties in the different possible magnetic configurations is analyzed. A possible metallic phase is studied and an analysis of the electronic structure of the Co 3+ ions in that phase is presented

  19. Tautomerism and the Protonation/Deprotonation of Isocytosine in Liquid- and Solid-States Studied by NMR Spectroscopy and Theoretical Calculations

    Dračínský, Martin; Jansa, Petr; Ahonen, K.; Buděšínský, Miloš

    -, č. 8 (2011), s. 1544-1551 ISSN 1434-193X R&D Projects: GA AV ČR KJB400550903; GA MŠk 1M0508 Grant - others:AV ČR(CZ) M200380901 Institutional research plan: CEZ:AV0Z40550506 Keywords : NMR spectroscopy * tautomerism * nitrogen heterocycles * density functional calculations Subject RIV: CC - Organic Chemistry Impact factor: 3.329, year: 2011

  20. Structural Characterization of MAO and Related Aluminum Complexes. 1. Solid-State 27 Al NMR with Comparison to EFG Tensors from ab Initio Molecular Orbital Calculations

    Bryant, Pamela L.; Harwell, Chris; Mrse, Anthony A.; Emery, Earl F.; Gan, Zhedong; Caldwell, Tod; Reyes, Arneil P.; Kuhns, Philip; Hoyt, David W.; Simeral, Larry S.; Hall, Randall W.; Butler, Leslie G.

    2001-11-07

    Aminato and propanolato aluminum clusters with 3-, 4-, and 6-coordinate aluminum sites are studied with three 27Al NMR techniques optimized for large 27Al Quadrupole coupling constants: field-swept, frequency-stepped, and high-field MAS NMR. The 27Al quadrupole coupling constants and asymmetry parameters of molecular species, both experimental and derived from ab initio molecular orbital calculations, are correlated with structure.

  1. 26 CFR 1.861-11T - Special rules for allocating and apportioning interest expense of an affiliated group of...

    2010-04-01

    ... TAXES Tax Based on Income from Sources within Or Without the United States § 1.861-11T Special rules for... computation of foreign source taxable income for purposes of section 904 (relating to various limitations on...), distributions from a FSC or former FSC, and all other forms of foreign source income not enumerated above...

  2. 26 CFR 1.861-11 - Special rules for allocating and apportioning interest expense of an affiliated group of...

    2010-04-01

    ... Based on Income from Sources within Or Without the United States § 1.861-11 Special rules for allocating... determining the amount of foreign source alternative minimum taxable income within each separate category and... for purposes of determining the amount of foreign source alternative minimum taxable income within...

  3. 26 CFR 1.861-14 - Special rules for allocating and apportioning certain expenses (other than interest expense) of...

    2010-04-01

    ....861-14 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY (CONTINUED) INCOME TAX (CONTINUED) INCOME TAXES Tax Based on Income from Sources within Or Without the United States § 1.861-14... source alternative minimum taxable income within each separate category and the alternative minimum tax...

  4. Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

    Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

    2018-06-01

    The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virtual orbitals in the construction of the excitation subspace does not result in significant changes in computed UV/vis spectra for large molecules. The reduced size of the excitation subspace greatly reduces the size of the subspace vectors that need to be stored when using the Davidson procedure to determine the eigenvalues of the TDDFT equations. Furthermore, additional screening of the two-electron integrals in combination with a reduction in the size of the numerical integration grid used in the TDDFT calculation leads to significant computational savings. The use of these approximations represents a simple approach to extend TDDFT to the study of large systems and make the calculations increasingly tractable using modest computing resources.

  5. Standing steady-state wave-making calculation method for air cushion vehicles; Air cushion vehicle no teijo zoha keisanho ni tsuite

    Eguchi, T [Mitsui Engineering and Shipbuilding Co. Ltd., Tokyo (Japan)

    1996-04-10

    The pulse-height distribution of a cushion room of air cushion vehicle (ACV) has been tried to be approached by means of the panel shift type Rankine source method. When using this method, it was not required to introduce the pressure distribution model simulating the fall-off effect for the step-formed cushion pressure distribution. The wave form and wave making resistance could be estimated precisely by assigning the pressure gradient to one longitudinal direction panel in the calculation. The waveform shape within the cushion room could be calculated rather precisely by comparing with the analytic solution. This calculation method did have an ability providing the pulse-height information in the cushion room of ACV for seal design and configuration of ships. The analytic solution using for the comparison was sufficient for determining the pulse-height in the high speed region. However, it was hard to respond to non-linear problems or optional shape problems. It was pointed out to be further improved. 5 refs., 8 figs.

  6. Vapor-Liquid Equilibria of Systems Containing Acetic Acid and Gaseous Components. Measurements and Calculations by a Cubic Equiation of State

    Jonasson, Ari Jonas; Persson, Ole Hilding; Rasmussen, Peter

    1998-01-01

    Isothermal pressure-composition VLE data have been measured for four systems containing acetic acid and a gaseous component. The gaseous components are carbon monoxide, carbon dioxide, hydrogen and methane. The measurements were made in a static cell and the compositions of the gas and the liquid...... phases were measured by a gas chromatograph.A new model (ACE, Association + Cubic Equation of state) was developed. It is based on a cubic equation of state and a model for the dimerization of acetic acid. It was applied to correlate the experimental VLE data with good results....

  7. Casscf/ci Calculations for First Row Transition Metal Hydrides - the TIH(4-PHI), VH(5-DELTA), CRH(6-SIGMA-PLUS), MNH(7-SIGMA-PLUS), FEH(4,6-DELTA) and NIH(2-DELTA) States

    Walch, S. P.; Bauschlicher, C. W., Jr.

    1983-04-01

    Calculations are performed for the predicted ground states of TiH(4-phi), VH(5-delta), CrH(6-sigma-plus), MnH(7-sigma-plus), Fett(4,6-delta) and NiH(2-delta). For FeH both the 6-delta and 4-delta states are studied, since both are likely candidates for the ground state. The ground state symmetries are predicted based on a combination of atomic coupling arguments and coupling of 4s(2)3d(n) and 4s(1)3d(n+1) terms in the molecular system. Electron correlation is included by a CASSCF/CI (SD) treatment. The CASSCF includes near-degeneracy effects, while correlation of the 3d electrons in included at the CI level.

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

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

    2001-12-05

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

  9. Reactor core performance calculating device

    Tominaga, Kenji; Bando, Masaru; Sano, Hiroki; Maruyama, Hiromi.

    1995-01-01

    The device of the present invention can calculate a power distribution efficiently at high speed by a plurality of calculation means while taking an amount of the reactor state into consideration. Namely, an input device takes data from a measuring device for the amount of the reactor core state such as a large number of neutron detectors disposed in the reactor core for monitoring the reactor state during operation. An input data distribution device comprises a state recognition section and a data distribution section. The state recognition section recognizes the kind and amount of the inputted data and information of the calculation means. The data distribution section analyzes the characteristic of the inputted data, divides them into a several groups, allocates them to each of the calculation means for the purpose of calculating the reactor core performance efficiently at high speed based on the information from the state recognition section. A plurality of the calculation means calculate power distribution of each of regions based on the allocated inputted data, to determine the power distribution of the entire reactor core. As a result, the reactor core can be evaluated at high accuracy and at high speed irrespective of the whole reactor core or partial region. (I.S.)

  10. X-ray M4,5 Resonant Raman Scattering from La metal with final 4p hole: Calculations with 4p-4d-4f configuration interaction in the final state and comparison with the experiment

    Taguchi, M.; Braicovich, L.; Tagliaferri, A.; Dallera, C.; Giarda, K.; Ghiringhelli, G.; Brookes, N.B.; Borgatti, F.

    2001-03-01

    We consider the X-Ray Resonant Raman Scattering (RRS) in La in the whole M 4,5 region ending with a state with a 4p hole, along the sequence 3d 10 4f 0 →3d 9 4f 1 →3d 10 4p 5 4f 1 . The final state configuration mixes with that with two 4d holes i.e. 3d 10 4d 8 4f n+2 having almost the same energy. Thus RRS must be described by introducing final state Configuration Interaction (CI) between states with one 4p hole and with two 4d holes. This approach allows detailed experimental data on La-metal to be interpreted on the basis of a purely ionic approach. It is shown that the inclusion of CI is crucial and has very clear effects. The calculations with the Kramers-Heisenberg formula describe all measured spectral features appearing in the strict Raman regime i.e. dispersing with the incident photon energy. In the experiment also a nondispersive component is present when the excitation energy is greater than about 2 eV above the M 5 peak. The shape and position of this component is well accounted for by a model based on all possible partitions of the excitation energy between localised and extended states. However, the intensity of the nondispersive component is greater in the measurements, suggesting a rearrangement in the intermediate excited state. The comparison of ionic calculations with the metal measurements is legitimate, as shown by the comparison between the measurements on La-metal and on LaF 3 with M 5 excitation, giving the same spectrum within the experimental accuracy. Moreover, the experiment shows that the final lifetime broadening is much greater in the final states corresponding to lower outgoing photon energies than in the states corresponding to higher outgoing photon energies. (author)

  11. CALCULATION OF THE PROTON-TRANSFER RATE USING DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS - INCLUSION OF THE PROTON EXCITED-STATES

    MAVRI, J; BERENDSEN, HJC

    1995-01-01

    The methodology for treatment of proton transfer processes by density matrix evolution (DME) with inclusion of many excited states is presented. The DME method (Berendsen, H. J. C.; Mavri, J. J. Phys. Chem. 1993, 97, 13464) that simulates the dynamics of quantum systems embedded in a classical

  12. Electronic states and nature of bonding in the molecule YC by all electron ab initio multiconfiguration self-consistent-field calculations and mass spectrometric equilibrium experiments

    Shim, Irene; Pelino, Mario; Gingerich, Karl A.

    1992-01-01

    , and they hardly contribute to the bonding. The chemical bond in the YC molecule is polar with charge transfer from Y to C giving rise to a dipole moment of 3.90 D at 3.9 a.u. in the 4PI ground state. Mass spectrometric equilibrium investigations in the temperature range 2365-2792 K have resulted...

  13. An accurate test of calculated positions and lifetimes for Ne{sup 6+}(1s{sup 2}3lnl{sup '}) {sup 1}L states (n=3 and 4) using a high-resolution electron spectroscopy

    Bordenave-Montesquieu, A. E-mail: abm@irsamc.ups-tlse.fr; Moretto-Capelle, P.; Bordenave-Montesquieu, D

    2003-05-01

    An accurate test of available calculations for the autoionizing doubly excited states belonging to the Be-like 1s{sup 2}3lnl{sup '} Rydberg series of neon (positions and lifetimes) is presented in this short communication. These theoretical data are used to calculate electron line shapes which are compared, through a fitting procedure, with a high-resolution electron spectrum measured in Ne{sup 8+}(1s{sup 2}) + He collisional system, at 80 keV collision energy and 13.1 deg. observation angle. Present tests concern the n=3 and n=4 singlet states. It is found that some of these calculations suffer from large discrepancies with experiment and do not allow a description of the electron spectrum. A quantitative comparison of measured and calculated post-collisional Coulomb interaction-shifted line positions is also given and briefly discussed; for one theoretical data set, the agreement with experiment is found to be generally within {+-}50 meV; in contrast agreement with other data often considerably scatters within {+-}500 meV and sometimes more.

  14. An accurate test of calculated positions and lifetimes for Ne6+(1s23lnl') 1L states (n=3 and 4) using a high-resolution electron spectroscopy

    Bordenave-Montesquieu, A.; Moretto-Capelle, P.; Bordenave-Montesquieu, D.

    2003-01-01

    An accurate test of available calculations for the autoionizing doubly excited states belonging to the Be-like 1s 2 3lnl ' Rydberg series of neon (positions and lifetimes) is presented in this short communication. These theoretical data are used to calculate electron line shapes which are compared, through a fitting procedure, with a high-resolution electron spectrum measured in Ne 8+ (1s 2 ) + He collisional system, at 80 keV collision energy and 13.1 deg. observation angle. Present tests concern the n=3 and n=4 singlet states. It is found that some of these calculations suffer from large discrepancies with experiment and do not allow a description of the electron spectrum. A quantitative comparison of measured and calculated post-collisional Coulomb interaction-shifted line positions is also given and briefly discussed; for one theoretical data set, the agreement with experiment is found to be generally within ±50 meV; in contrast agreement with other data often considerably scatters within ±500 meV and sometimes more

  15. Zero Temperature Hope Calculations

    Rozsnyai, B. F.

    2002-01-01

    The primary purpose of the HOPE code is to calculate opacities over a wide temperature and density range. It can also produce equation of state (EOS) data. Since the experimental data at the high temperature region are scarce, comparisons of predictions with the ample zero temperature data provide a valuable physics check of the code. In this report we show a selected few examples across the periodic table. Below we give a brief general information about the physics of the HOPE code. The HOPE code is an ''average atom'' (AA) Dirac-Slater self-consistent code. The AA label in the case of finite temperature means that the one-electron levels are populated according to the Fermi statistics, at zero temperature it means that the ''aufbau'' principle works, i.e. no a priory electronic configuration is set, although it can be done. As such, it is a one-particle model (any Hartree-Fock model is a one particle model). The code is an ''ion-sphere'' model, meaning that the atom under investigation is neutral within the ion-sphere radius. Furthermore, the boundary conditions for the bound states are also set at the ion-sphere radius, which distinguishes the code from the INFERNO, OPAL and STA codes. Once the self-consistent AA state is obtained, the code proceeds to generate many-electron configurations and proceeds to calculate photoabsorption in the ''detailed configuration accounting'' (DCA) scheme. However, this last feature is meaningless at zero temperature. There is one important feature in the HOPE code which should be noted; any self-consistent model is self-consistent in the space of the occupied orbitals. The unoccupied orbitals, where electrons are lifted via photoexcitation, are unphysical. The rigorous way to deal with that problem is to carry out complete self-consistent calculations both in the initial and final states connecting photoexcitations, an enormous computational task. The Amaldi correction is an attempt to address this problem by distorting the

  16. States with several particles in e+e- and γγ colliders: technique of calculation and launch of a new physics

    Lafage, V.

    1996-01-01

    The mass generation in the Standard Model of Particles Physics relies on a spontaneous symmetry breaking mechanism. Its implementation is recalled, along with its constraints, both theoretical (Naturalness, Stability, Triviality, Unitarity) and experimental (limits of direct and indirect searches, prospects). Calculation techniques for observables evaluation in Perturbative Field Theory are described, particularly Helicity Amplitude method, which is given in details: fermions and vector bosons, massless and massive. Monte-Carlo integration, and structure functions approximations (which allows non-perturbative calculations) are also detailed. With these tools, a process giving to Physics beyond the Standard Model is studied: it leads to an experimental prediction for the LEP collision ring, taking the classical background into account. Technical aspects of a future photon linear collider are reviewed. The production of heavy vector bosons, either the classical Z for the hypothetical Z' (whether it couples preferentially to quarks or not) is analysed in this environment. Finally, top quark pair production from W bosons fusion is used to look for the symmetry breaking mechanism. The study is done in an experimentally realistic environment: background isolation (by splitting the process in gauge invariants subsets), role of polarisation, tagging of non-standard symmetry breaking mechanism. (author)

  17. First–principle calculation of the elastic, band structure, electronic states, and optical properties of Cu–doped ZnS nanolayers

    Lahiji, Mohammadreza Askaripour, E-mail: m.a.lahijiii@gmail.com [Department of applied mathematics, Astaneh Ashrafieh Branch, Islamic Azad University, Astaneh Ashrafieh (Iran, Islamic Republic of); Ziabari, Ali Abdolahzadeh, E-mail: ali.abd.ziabari@gmail.com [Nano Research Lab, Lahijan Branch, Islamic Azad University, P.O. Box: 1616, Lahijan (Iran, Islamic Republic of)

    2016-11-15

    The structural, elastic, electronic, and optical properties of undoped and Cu–doped ZnS nanostructured layers have been studied in the zincblende (ZB) phase, by first–principle approach. Density functional theory (DFT) has been employed to calculate the fundamental properties of the layers using full–potential linearized augmented plane–wave (FPLAPW) method. Mechanical analysis revealed that the bulk modulus increases with the increase of Cu content. Cu doping was found to reduce the band gap value of the material. In addition, DOS effective mass of the electrons and heavy holes was evaluated. Adding Cu caused the decrement/increment of transmission/reflectance of nanolayers in the UV–vis region. The substitution by Cu increased the intensity of the peaks, and a slight red shift was observed in the absorption peak. Moreover, the static dielectric constant, and static refractive index increased with Cu content. The optical conductivity also followed a similar trend to that of the dielectric constants. Energy loss function of the modeled compounds was also evaluated. All calculated parameters were compared with the available experimental and other theoretical results.

  18. Calculation of NaCl, KCl and LiCl Salts Activity Coefficients in Polyethylene Glycol (PEG4000)-Water System Using Modified PHSC Equation of State, Extended Debye-Hückel Model and Pitzer Model

    Marjani, Azam

    2016-07-01

    For biomolecules and cell particles purification and separation in biological engineering, besides the chromatography as mostly applied process, aqueous two-phase systems (ATPS) are of the most favorable separation processes that are worth to be investigated in thermodynamic theoretically. In recent years, thermodynamic calculation of ATPS properties has attracted much attention due to their great applications in chemical industries such as separation processes. These phase calculations of ATPS have inherent complexity due to the presence of ions and polymers in aqueous solution. In this work, for target ternary systems of polyethylene glycol (PEG4000)-salt-water, thermodynamic investigation for constituent systems with three salts (NaCl, KCl and LiCl) has been carried out as PEG is the most favorable polymer in ATPS. The modified perturbed hard sphere chain (PHSC) equation of state (EOS), extended Debye-Hückel and Pitzer models were employed for calculation of activity coefficients for the considered systems. Four additional statistical parameters were considered to ensure the consistency of correlations and introduced as objective functions in the particle swarm optimization algorithm. The results showed desirable agreement to the available experimental data, and the order of recommendation of studied models is PHSC EOS > extended Debye-Hückel > Pitzer. The concluding remark is that the all the employed models are reliable in such calculations and can be used for thermodynamic correlation/predictions; however, by using an ion-based parameter calculation method, the PHSC EOS reveals both reliability and universality of applications.

  19. On the violation of the exponential decay law in atomic physics: ab initio calculation of the time-dependence of the He-1s2p24P non-stationary state

    Nicolaides, C.A.; Mercouris, T.

    1996-01-01

    The detailed time dependence of the decay of a three-electron autoionizing state close to threshold has been obtained ab initio by solving the time-dependent Schrodinger equation (TDSE). The theory allows the definition and computation of energy-dependent matrix elements in terms of the appropriate N-electron wavefunctions, representing the localized initial state, Ψ O , the stationary scattering states of the continuous spectrum, U( e psilon ) , and the localized excited states, Ψ n , of the effective Hamiltonian QHQ, where Q ''ident to'' |Ψ O > O |. The time-dependent wavefunction is expanded over these states and the resulting coupled equations with time-dependent coefficients (in the thousands) are solved to all orders by a Taylor series expansion technique. The robustness of the method was verified by using a model interaction in analytic form and comparing the results from two different methods for integrating the TDSE (appendix B). For the physically relevant application, the chosen state was the He - 1s2p 24 P shape resonance, about which very accurate theoretical and experimental relevant information exists. Calculations using accurate wavefunctions and an energy grid of 20.000 points in the range 0.0-21.77 eV show that the effective interaction depends on energy in a state-specific manner, thereby leading to state-specific characteristics of non-exponential decay over about 6 x 10 4 au of time, from which a width of Γ = 5.2 meV and a lifetime of 1.26 x 10 -13 s is deduced. The results suggest that either in this state or in other autoionizing states close to threshold, NED may have sufficient presence to make the violation of the law of exponential decay observable. (Author)

  20. Le rôle des institutions dans le processus de l’innovation ; l’apport de Thorstein Veblen

    Diane-Gabrielle Tremblay

    2007-10-01

    Full Text Available Nous nous intéressons ici au rôle des institutions dans le processus de l’innovation, puisque Veblen le met en valeur. Cet apport de Veblen nous paraît déterminant pour mieux comprendre l’innovation, surtout que l’on parle de plus en plus d’une diversité de formes d’innovation (technologique, mais aussi organisationnelle, sociale et de produit, et que celles-ci sont mieux comprises lorsque l’on tient compte du rôle des institutions dans la diffusion ou le blocage de l’innovation. Veblen met aussi en évidence le caractère parfois retardataire des institutions, ainsi que la réciprocité des effets entre technologie et institutions, autant d’éléments fort pertinents pour l’analyse, encore aujourd’hui.This paper addresses the role of institutions in the process of innovation, since Veblen highlights this role. This contribution of Veblen appears determinant to better understand the process of innovation, especially in a context where we are more and more interested in various forms of innovation (technological, but also organisational, social and product innovations; these various forms of innovation are better understood and analysed when the role of institutions in their diffusion or lack of diffusion is taken into account. Veblen also highlights the fact that institutions sometimes block or slow down the process of diffusion of innovations, as well as the reciprocity of effects between technology and institutions, contributions which are all the more important for the analysis of innovation today.

  1. Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide using DFT-D calculations and {sup 13}C solid-state NMR

    Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco, E-mail: jacco.vandestreek@sund.ku.dk [Department of Pharmacy, University of Copenhagen, Universitetsparken 2, Copenhagen DK-2100 (Denmark)

    2014-08-01

    The crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide contains an imine tautomer, rather than the previously reported amine tautomer. The tautomers can be distinguished using dispersion-corrected density functional theory calculations and by comparison of calculated and measured {sup 13}C solid-state NMR spectra. The crystal structure of the title compound, C{sub 11}H{sub 13}N{sub 3}O{sub 2}S{sub 2}, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated {sup 13}C solid-state NMR spectra [Hangan et al. (2010 ▶). Acta Cryst. B66, 615–621]. The mol@@ecule is tautomeric, and was reported as an amine tautomer [systematic name: N-(5-ethyl-1,3,4-thia@@diazol-2-yl)-p-toluene@@sulfonamide], rather than the correct imine tautomer. The protonation site on the mol@@ecule’s 1,3,4-thia@@diazole ring is indicated by the inter@@molecular contacts in the crystal structure: N—H⋯O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable inter molecular inter@@actions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported qu@@anti@@tative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the {sup 13}C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured {sup 13}C SS-NMR spectrum.

  2. Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At).

    Zou, Wenli; Liu, Wenjian

    2009-03-01

    The low-lying electronic states of TlX (X=F, Cl, Br, I, and At) are investigated using the configuration interaction based complete active space third-order perturbation theory [CASPT3(CI)] with spin-orbit coupling accounted for. The potential energy curves and the corresponding spectroscopic constants are reported. The results are grossly in good agreement with the available experimental data. The absorption spectra are simulated as well to reassign the experimental bands. The present results are also useful for guiding future experimental measurements.

  3. Highly accurate bound state calculations of the two-center molecular ions by using the universal variational expansion for three-body systems

    Frolov, Alexei M.

    2018-03-01

    The universal variational expansion for the non-relativistic three-body systems is explicitly constructed. This universal expansion can be used to perform highly accurate numerical computations of the bound state spectra in various three-body systems, including Coulomb three-body systems with arbitrary particle masses and electric charges. Our main interest is related to the adiabatic three-body systems which contain one bound electron and two heavy nuclei of hydrogen isotopes: the protium p, deuterium d and tritium t. We also consider the analogous (model) hydrogen ion ∞H2+ with the two infinitely heavy nuclei.

  4. Multiphonon states in even-even spherical nuclei. Pt. 2. Calculation of the matrix elements of one and two body operators

    Piepenbring, R.; Protasov, K.V.; Silvestre-Brac, B.

    1995-01-01

    Matrix elements of one and two body operators, which appear in a general hamiltonian and in electromagnetic transitions are derived in a subspace spanned by multiphonon states. The method is illustrated for a single j-shell, where phonons built with one type of particles are introduced. The eigenvalues obtained within the space spanned by the phonons of lowest angular momentum are compared to those of the full space. In such a method, the Pauli principle is fully and properly taken into account. ((orig.))

  5. Method for calculating steady-state waves in an air cushion vehicle. Part 2; Air cushion vehicle no teijo zoha keisanho ni tsuite. 2

    Eguchi, T [Mitsui Engineering and Shipbuilding Co. Ltd., Tokyo (Japan)

    1997-10-01

    Discussions were given on a method to estimate resistance constituents in wave resistance made in an air chamber of an air cushion vehicle (ACV). An orthogonal coordinate system is considered, which uses the center of a hull as the zero point and is made dimensionless by using cushion length. Flow around the ACV is supposed as an ideal flow, whereas speed potential is defined in the flow field. Then, a linear free surface condition is hypothesized on water surface Z = 0. Number and density of waves were used to introduce a condition to be satisfied by the speed potential. A numerical calculation method arranged a blow-out panel on the water surface, and used a panel shift type Rankine source method which satisfies the free surface condition at Z = 0. Cushion pressure distribution becomes a step-like discontinuous function, and mathematical infinity is generated in the differentiation values. Under an assumption that the pressure rises per one panel where pressure jump is present, the distribution was approximated by providing one panel with inclination of the finite quantity therein. Estimation on wave height distribution in the cushion chamber showed a tendency of qualitatively agreeing with the experimental result, but the wave heights shown in the experiment had the average level decreased as it goes toward the rear of the hull. 5 refs., 5 figs.

  6. Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

    Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

    2010-02-28

    Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

  7. A simple scaling law for the equation of state and the radial distribution functions calculated by density-functional theory molecular dynamics

    Danel, J.-F.; Kazandjian, L.

    2018-06-01

    It is shown that the equation of state (EOS) and the radial distribution functions obtained by density-functional theory molecular dynamics (DFT-MD) obey a simple scaling law. At given temperature, the thermodynamic properties and the radial distribution functions given by a DFT-MD simulation remain unchanged if the mole fractions of nuclei of given charge and the average volume per atom remain unchanged. A practical interest of this scaling law is to obtain an EOS table for a fluid from that already obtained for another fluid if it has the right characteristics. Another practical interest of this result is that an asymmetric mixture made up of light and heavy atoms requiring very different time steps can be replaced by a mixture of atoms of equal mass, which facilitates the exploration of the configuration space in a DFT-MD simulation. The scaling law is illustrated by numerical results.

  8. Microsoft excel spreadsheets for calculation of P-V-T relations and thermodynamic properties from equations of state of MgO, diamond and nine metals as pressure markers in high-pressure and high-temperature experiments

    Sokolova, Tatiana S.; Dorogokupets, Peter I.; Dymshits, Anna M.; Danilov, Boris S.; Litasov, Konstantin D.

    2016-09-01

    We present Microsoft Excel spreadsheets for calculation of thermodynamic functions and P-V-T properties of MgO, diamond and 9 metals, Al, Cu, Ag, Au, Pt, Nb, Ta, Mo, and W, depending on temperature and volume or temperature and pressure. The spreadsheets include the most common pressure markers used in in situ experiments with diamond anvil cell and multianvil techniques. The calculations are based on the equation of state formalism via the Helmholtz free energy. The program was developed using Visual Basic for Applications in Microsoft Excel and is a time-efficient tool to evaluate volume, pressure and other thermodynamic functions using T-P and T-V data only as input parameters. This application is aimed to solve practical issues of high pressure experiments in geosciences and mineral physics.

  9. First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor

    Schwingenschlö gl, Udo; Schuster, Cosima

    2009-01-01

    The charge redistribution at grain boundaries determines the applicability of high-Tc superconductors in electronic devices because the transport across the grains can be hindered considerably. We investigate the local charge transfer and the modification of the electronic states in the vicinity of the grain-grain interface by ab initio calculations for a (normal-state) 45°-tilted [001] grain boundary in YBa2Cu3O7. Our results explain the suppressed interface transport and the influence of grain boundary doping in a quantitative manner, in accordance with the experimental situation. The charge redistribution is found to be strongly inhomogeneous, which has a substantial effect on transport properties since it gives rise to a self-doping of 0.10±0.02 holes per Cu atom.

  10. First-Principles Calculations of Electronic States and Self-Doping Effects at a 45° Grain Boundary in the High Temperature YBa2Cu3O7 Superconductor

    Schwingenschlögl, Udo

    2009-06-03

    The charge redistribution at grain boundaries determines the applicability of high-Tc superconductors in electronic devices because the transport across the grains can be hindered considerably. We investigate the local charge transfer and the modification of the electronic states in the vicinity of the grain-grain interface by ab initio calculations for a (normal-state) 45°-tilted [001] grain boundary in YBa2Cu3O7. Our results explain the suppressed interface transport and the influence of grain boundary doping in a quantitative manner, in accordance with the experimental situation. The charge redistribution is found to be strongly inhomogeneous, which has a substantial effect on transport properties since it gives rise to a self-doping of 0.10±0.02 holes per Cu atom.

  11. Sérologie palustre: quel apport dans un pays d’endémie palustre comme la Côte d’Ivoire?

    Goran-Kouacou, Amah Patricia Victorine; Dou, Gonat Serge; Zika, Kalou Dibert; Adou, Adjoumanvoulé Honoré; Yéboah, Oppong Richard; Aka, Rita Ahou; Hien, Sansan; Siransy, Kouabla Liliane; N’Guessan, Koffi; Djibangar, Tariam Agnès; Dassé, Séry Romuald; Adoubryn, Koffi Daho

    2017-01-01

    Introduction La sérologie palustre semble avoir peu d’intérêt dans les pays d’endémie comme la Côte d’Ivoire. Cependant cet examen a été régulièrement réalisé au laboratoire de Parasitologie de l’Unité de Formation et de Recherche Sciences Médicales d’Abidjan. Le but de notre étude était d’apprécier l’apport de la sérologie palustre dans notre contexte de pays endémique. Méthodes Nous avons réalisé une étude rétrospective portant sur la sérologie palustre qui a utilisé le kit Falciparum spot-IF de Biomérieux à la recherche d’anticorps antiplasmodiaux d’isotype IgG. Elle a concerné les sérologies réalisées de janvier 2007 à février 2011 et dont les résultats étaient disponibles dans le registre. Résultats Au total, 136 patients ont été sélectionnés. L’âge moyen était de 36,3 ans avec des extrêmes de 1 an et 81 ans et un sex-ratio de 0,97. Les indications de sérologie palustre étaient variées, dominées par la splénomégalie (49,3%), les cytopénies (14,7%), la fièvre d’origine indéterminée (13,2%). La quasi-totalité des patients (98,5%) avaient des anticorps antiplasmodiaux avec un titre moyen élevé à 1057,35UI/ml. Il n’existait pas de lien entre l’âge et le titre d’Ac qui était plus élevé pour les cytopénies, les fièvres prolongées et la splénomégalie. Conclusion La sérologie palustre a peu d’intérêt dans notre pratique courante en zone d’endémie car quelque soit le motif de la prescription, les titres étaient élevés. PMID:28690735

  12. Comparison of methods for calculating thermodynamic properties of binary mixtures in the sub and super critical state: Lee-Kesler and cubic equations of state for binary mixtures containing either CO2 or H2S

    Yang, Jyisy; Griffiths, Peter R.; Goodwin, Anthony R.H.

    2003-01-01

    The (ρ,T,p) and (vapor + liquid) equilibria for fluid mixtures containing either CO 2 or H 2 S have been determined from 13 equations of state. The estimated values have been compared with published experimental results. CO 2 and H 2 S were used to represent non-polar and polar fluids, respectively. The equations of state investigated were as follows: (a) the Lee-Kesler equation; (b) two equations that included new reference fluids for the Lee-Kesler method; (c) three so-called extended equations of state; and (d) seven cubic equations of state. After adjustment of the binary interaction parameters the predicted values differed from the experimental data by about 0.8% for CO 2 mixtures while for H 2 S mixtures the uncertainty was about ±2.8%. Somewhat larger errors, although still lower than ±5%, were obtained for co-existing phase densities; the Lee-Kesler method provided results of the highest accuracy. The cubic equations proposed by Schmidt and Wenzel and Valderrama provide the most reliable predictions of both single and co-existing phase densities. Comparison of the predicted (vapor + liquid) equilibrium with experiment shows that each of the seven cubic equations provides results of similar accuracy and all within ±6%

  13. Systematic continuum-discretized coupled-channels calculations of total fusion for 6Li with targets 28Si, 59Co, 96Zr, 198Pt, and 209Bi: Effect of resonance states

    Gómez Camacho, A.; Wang, Bing; Zhang, H. Q.

    2018-05-01

    Continuum discretized coupled-channel (CDCC) calculations of total fusion cross sections for reactions induced by the weakly bound nucleus 6Li with targets 28Si, 59Co, 96Zr, 198Pt, and 209Bi at energies around the Coulomb barrier are presented. In the cluster structure frame of 6Li→α +d , short-range absorption potentials are considered for the interactions between the α and d fragments with the targets. The effect of resonance (l =2 , Jπ=3+,2+,1+ ) and nonresonance states of 6Li on fusion is studied by using two approaches: (1) by omitting the resonance states from the full discretized CDCC breakup space and (2) by considering only the resonance subspace. A systematic analysis of the effect on fusion from resonance breakup couplings is carried out from light to heavy mass targets. Among other things, it is found that resonance breakup states produce strong repulsive polarization potentials that lead to fusion suppression. Couplings from nonresonance states give place to weak repulsive potentials at high energies; however, these become attractive for the heavier targets at low energies.

  14. Apportioning liability for transborder damages

    Krause-Ablass, W.-D.

    1988-01-01

    The legal situation in the case of cross border damage being caused by reactor accidents or transportation of nuclear material through more than one country is analysed. Two questions have to be asked - which country's courts have jurisdiction over the claims for damage? and which law is applicable? In considering the jurisdiction problem, the Paris and Vienna Conventions are discussed and also other rules of jurisdiction. The way the law is applicable is discussed in the second section. When the action for liability is based on the Paris or Vienna Convention the issue of reciprocity may arise and this is discussed. After a nuclear incident a potential plaintiff may have a choice amongst various jurisdictions and various available laws. Success may depend on the right choice of the forum chosen. This is illustrated by two examples. (U.K.)

  15. Apportioning liability for transborder damage

    Krause-Ablass, W.D.

    1988-01-01

    The author analyses the different legal systems applicable to transfrontier nuclear damage. Using examples, he describes the mechanisms enabling a victim of such damage to identify the competent court and the relevant law, according to whether the provisions of the Paris or the Vienna Convention come into play or whether the rules of private international law, incorporated in the various national laws are applicable (NEA) [fr

  16. Bladder carcinoma. Apport MR imaging

    Roy, C.; Spittler, G.; Jacqmin, D.; Morel, M.

    1991-01-01

    Bladder carcinoma is the second most commun cause of urogenital tumor. It is suspected by abdominal ultrasound and prouved by cystoscopy with biopsy. At present, MR Imaging is the most accurate diagnostic modality for loco-regional staging. Urography is still useful to appreciate urinary tract [fr

  17. Reduced dimension rovibrational variational calculations of the S{sub 1} state of C{sub 2}H{sub 2}. II. The S{sub 1} rovibrational manifold and the effects of isomerization

    Changala, P. Bryan, E-mail: bryan.changala@colorado.edu; Baraban, Joshua H.; Field, Robert W. [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Stanton, John F. [Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712 (United States); Merer, Anthony J. [Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan and Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1 (Canada)

    2014-01-14

    Reduced dimension variational calculations have been performed for the rovibrational level structure of the S{sub 1} state of acetylene. The state exhibits an unusually complicated level structure, for various reasons. First, the potential energy surface has two accessible conformers, trans and cis. The cis conformer lies about 2700 cm{sup −1} above the trans, and the barrier to cis-trans isomerization lies about 5000 cm{sup −1} above the trans minimum. The trans vibrations ν{sub 4} (torsion) and ν{sub 6} (asym. bend) interact very strongly by Darling-Dennison and Coriolis resonances, such that their combination levels and overtones form polyads with unexpected structures. Both conformers exhibit very large x{sub 36} cross-anharmonicity since the pathway to isomerization is a combination of ν{sub 6} and ν{sub 3} (sym. bend). Near the isomerization barrier, the vibrational levels show an even-odd K-staggering of their rotational levels as a result of quantum mechanical tunneling through the barrier. The present calculations address all of these complications, and reproduce the observed K-structures of the bending and C–C stretching levels with good qualitative accuracy. It is expected that they will assist with the assignment of the irregular patterns near the isomerization barrier.

  18. Modélisation des installations de chauffage à eau chaude. Les économies d’énergie apportées par la mise en place des pompes à vitesse variable

    Mirela Slavu

    2007-01-01

    Full Text Available L’objectif visé dans cette étude est la définition et la validation des modèles de simulation hydraulique et thermique des installations de chauffage à eau, bitube, à circulation forcée, avec des radiateurs équipés de robinets thermostatiques. Dans l’environnement du logiciel de simulation TRNSYS, le modèle de simulation de l’installation de chauffage, couplé à un modèle représentatif d’un bâtiment multizone, est ensuite utilisé pour évaluer les économies d’énergie apportées par la mise en place des pompes à vitesse variable. L’étude simulée du fonctionnement et des performances est réalisée pour une installation de chauffage d’un petit bâtiment tertiaire qui aboitte des bureaux. Les simulations sont effectuées dans l’ensemble de la saison de chauffage à l’aide de fichiers météorologiques au pas horaire. L’analyse porte principalement sur les économies d’énergie apportées par la mise en place d’une pompe à vitesse variable avec les deux types de réglage (H=const. et H -- proportionnelle.

  19. Calculation note: project W-320 primary ventilation air flow requirements for mitigation of steady state flammable gas concentrations in the headspaces of tanks 241-C-106 and 241-AY-102

    Estey, S.D.

    1997-01-01

    This calculation note analyzes headspace concentrations of hydrogen dependent upon assumed ventilation flow rates provided for tanks 241-C-106 and 241-AY-102. The analyses are based on measured or estimated steady state hydrogen release rates. Tank 241-C-106 is analyzed prior to sluicing; tank 241-AY-102 is analyzed both prior to and after completion of sluicing. Specific analyses, using both best estimated and bounding hydrogen generation rates, include the minimum primary ventilation flow rates required in the tanks to ensure that the steady state hydrogen concentration in the respective tank headspace does not exceed 25% and 100% of the LFL. The headspace hydrogen concentration as a function of time as well as the time required to reach 25% and 100% of LFL upon complete loss of active ventilation, starting from the steady state hydrogen concentration based on a 200 CFM minimum flow rate in tank 241-C-106 and a 100 CFM minimum flow rate in tank241-AY-102. The headspace hydrogen concentration as a function of thee following partial loss of active ventilation (i.e., step changes to l60, l20, 80, and 40 CFM ventilation flow rates) in tank 241-C-106, staffing from a 200 CFM flow rate and the corresponding steady state hydrogen concentration based on the 200 CFM flow rate. The headspace hydrogen concentration as a function of the following partial loss of active ventilation i.e., step changes to 80, 60, 40, and 20 CFM ventilation flow rates) in tank 241-AY-102, starting from a 100 CFM flow rate and the corresponding steady state hydrogen concentration based on the 100 CFM flow rate

  20. Assessment and economic valuation of air pollution impacts on human health over Europe and the United States as calculated by a multi-model ensemble in the framework of AQMEII3

    Im, Ulas; Brandt, Jørgen; Geels, Camilla; Mantzius Hansen, Kaj; Heile Christensen, Jesper; Skou Andersen, Mikael; Solazzo, Efisio; Kioutsioukis, Ioannis; Alyuz, Ummugulsum; Balzarini, Alessandra; Baro, Rocio; Bellasio, Roberto; Bianconi, Roberto; Bieser, Johannes; Colette, Augustin; Curci, Gabriele; Farrow, Aidan; Flemming, Johannes; Fraser, Andrea; Jimenez-Guerrero, Pedro; Kitwiroon, Nutthida; Liang, Ciao-Kai; Nopmongcol, Uarporn; Pirovano, Guido; Pozzoli, Luca; Prank, Marje; Rose, Rebecca; Sokhi, Ranjeet; Tuccella, Paolo; Unal, Alper; Garcia Vivanco, Marta; West, Jason; Yarwood, Greg; Hogrefe, Christian; Galmarini, Stefano

    2018-04-01

    The impact of air pollution on human health and the associated external costs in Europe and the United States (US) for the year 2010 are modeled by a multi-model ensemble of regional models in the frame of the third phase of the Air Quality Modelling Evaluation International Initiative (AQMEII3). The modeled surface concentrations of O3, CO, SO2 and PM2.5 are used as input to the Economic Valuation of Air Pollution (EVA) system to calculate the resulting health impacts and the associated external costs from each individual model. Along with a base case simulation, additional runs were performed introducing 20 % anthropogenic emission reductions both globally and regionally in Europe, North America and east Asia, as defined by the second phase of the Task Force on Hemispheric Transport of Air Pollution (TF-HTAP2). Health impacts estimated by using concentration inputs from different chemistry-transport models (CTMs) to the EVA system can vary up to a factor of 3 in Europe (12 models) and the United States (3 models). In Europe, the multi-model mean total number of premature deaths (acute and chronic) is calculated to be 414 000, while in the US, it is estimated to be 160 000, in agreement with previous global and regional studies. The economic valuation of these health impacts is calculated to be EUR 300 billion and 145 billion in Europe and the US, respectively. A subset of models that produce the smallest error compared to the surface observations at each time step against an all-model mean ensemble results in increase of health impacts by up to 30 % in Europe, while in the US, the optimal ensemble mean led to a decrease in the calculated health impacts by ˜ 11 %. A total of 54 000 and 27 500 premature deaths can be avoided by a 20 % reduction of global anthropogenic emissions in Europe and the US, respectively. A 20 % reduction of North American anthropogenic emissions avoids a total of ˜ 1000 premature deaths in Europe and 25 000 total premature deaths in the

  1. Assessment and economic valuation of air pollution impacts on human health over Europe and the United States as calculated by a multi-model ensemble in the framework of AQMEII3

    U. Im

    2018-04-01

    Full Text Available The impact of air pollution on human health and the associated external costs in Europe and the United States (US for the year 2010 are modeled by a multi-model ensemble of regional models in the frame of the third phase of the Air Quality Modelling Evaluation International Initiative (AQMEII3. The modeled surface concentrations of O3, CO, SO2 and PM2.5 are used as input to the Economic Valuation of Air Pollution (EVA system to calculate the resulting health impacts and the associated external costs from each individual model. Along with a base case simulation, additional runs were performed introducing 20 % anthropogenic emission reductions both globally and regionally in Europe, North America and east Asia, as defined by the second phase of the Task Force on Hemispheric Transport of Air Pollution (TF-HTAP2. Health impacts estimated by using concentration inputs from different chemistry–transport models (CTMs to the EVA system can vary up to a factor of 3 in Europe (12 models and the United States (3 models. In Europe, the multi-model mean total number of premature deaths (acute and chronic is calculated to be 414 000, while in the US, it is estimated to be 160 000, in agreement with previous global and regional studies. The economic valuation of these health impacts is calculated to be EUR 300 billion and 145 billion in Europe and the US, respectively. A subset of models that produce the smallest error compared to the surface observations at each time step against an all-model mean ensemble results in increase of health impacts by up to 30 % in Europe, while in the US, the optimal ensemble mean led to a decrease in the calculated health impacts by  ∼  11 %. A total of 54 000 and 27 500 premature deaths can be avoided by a 20 % reduction of global anthropogenic emissions in Europe and the US, respectively. A 20 % reduction of North American anthropogenic emissions avoids a total of  ∼  1000 premature

  2. Calculating graduation rates.

    Starck, Patricia L; Love, Karen; McPherson, Robert

    2008-01-01

    In recent years, the focus has been on increasing the number of registered nurse (RN) graduates. Numerous states have initiated programs to increase the number and quality of students entering nursing programs, and to expand the capacity of their programs to enroll additional qualified students. However, little attention has been focused on an equally, if not more, effective method for increasing the number of RNs produced-increasing the graduation rate of students enrolling. This article describes a project that undertook the task of compiling graduation data for 15 entry-level programs, standardizing terms and calculations for compiling the data, and producing a regional report on graduation rates of RN students overall and by type of program. Methodology is outlined in this article. This effort produced results that were surprising to program deans and directors and is expected to produce greater collaborative efforts to improve these rates both locally and statewide.

  3. Configuration space Faddeev calculations

    Payne, G.L.; Klink, W.H.; Polyzou, W.N.

    1989-01-01

    The detailed study of few-body systems provides one of the most effective means for studying nuclear physics at subnucleon distance scales. For few-body systems the model equations can be solved numerically with errors less than the experimental uncertainties. We have used such systems to investigate the size of relativistic effects, the role of meson-exchange currents, and the importance of quark degrees of freedom in the nucleus. Complete calculations for momentum-dependent potentials have been performed, and the properties of the three-body bound state for these potentials have been studied. Few-body calculations of the electromagnetic form factors of the deuteron and pion have been carried out using a front-form formulation of relativistic quantum mechanics. The decomposition of the operators transforming convariantly under the Poincare group into kinematical and dynamical parts has been studies. New ways for constructing interactions between particles, as well as interactions which lead to the production of particles, have been constructed in the context of a relativistic quantum mechanics. To compute scattering amplitudes in a nonperturbative way, classes of operators have been generated out of which the phase operator may be constructed. Finally, we have worked out procedures for computing Clebsch-Gordan and Racah coefficients on a computer, as well as giving procedures for dealing with the multiplicity problem

  4. Magnetic Field Calculator

    National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Calculator will calculate the total magnetic field, including components (declination, inclination, horizontal intensity, northerly intensity,...

  5. Generalized approximate spin projection calculations of effective exchange integrals of the CaMn4O5 cluster in the S1 and S3 states of the oxygen evolving complex of photosystem II.

    Isobe, H; Shoji, M; Yamanaka, S; Mino, H; Umena, Y; Kawakami, K; Kamiya, N; Shen, J-R; Yamaguchi, K

    2014-06-28

    Full geometry optimizations followed by the vibrational analysis were performed for eight spin configurations of the CaMn4O4X(H2O)3Y (X = O, OH; Y = H2O, OH) cluster in the S1 and S3 states of the oxygen evolution complex (OEC) of photosystem II (PSII). The energy gaps among these configurations obtained by vertical, adiabatic and adiabatic plus zero-point-energy (ZPE) correction procedures have been used for computation of the effective exchange integrals (J) in the spin Hamiltonian model. The J values are calculated by the (1) analytical method and the (2) generalized approximate spin projection (AP) method that eliminates the spin contamination errors of UB3LYP solutions. Using J values derived from these methods, exact diagonalization of the spin Hamiltonian matrix was carried out, yielding excitation energies and spin densities of the ground and lower-excited states of the cluster. The obtained results for the right (R)- and left (L)-opened structures in the S1 and S3 states are found to be consistent with available optical and magnetic experimental results. Implications of the computational results are discussed in relation to (a) the necessity of the exact diagonalization for computations of reliable energy levels, (b) magneto-structural correlations in the CaMn4O5 cluster of the OEC of PSII, (c) structural symmetry breaking in the S1 and S3 states, and (d) the right- and left-handed scenarios for the O-O bond formation for water oxidation.

  6. Calculations of nucleon structure functions

    Signal, A.I.

    1990-01-01

    We present a method of calculating deep inelastic nucleon structure functions using bag model wavefunctions. Our method uses the Peierls - Yoccoz projection to form translation invariant bag states. We obtain the correct support for the structure functions and satisfy the positivity requirements for quark and anti-quark distribution functions. (orig.)

  7. Difference in the structures of alanine tri- and tetra-peptides with antiparallel β-sheet assessed by X-ray diffraction, solid-state NMR and chemical shift calculations by GIPAW.

    Asakura, Tetsuo; Yazawa, Koji; Horiguchi, Kumiko; Suzuki, Furitsu; Nishiyama, Yusuke; Nishimura, Katsuyuki; Kaji, Hironori

    2014-01-01

    Alanine oligomers provide a key structure for silk fibers from spider and wild silkworms.We report on structural analysis of L-alanyl-L-alanyl-L-alanyl-L-alanine (Ala)4 with anti-parallel (AP) β-structures using X-ray and solid-state NMR. All of the Ala residues in the (Ala)4 are in equivalent positions, whereas for alanine trimer (Ala)3 there are two alternative locations in a unit cell as reported previously (Fawcett and Camerman, Acta Cryst., 1975, 31, 658-665). (Ala)4 with AP β-structure is more stable than AP-(Ala)3 due to formation of the stronger hydrogen bonds. The intermolecular structure of (Ala)4 is also different from polyalanine fiber structure, indicating that the interchain arrangement of AP β-structure changes with increasing alanine sequencelength. Furthermore the precise (1)H positions, which are usually inaccesible by X-ray diffraction method, are determined by high resolution (1)H solid state NMR combined with the chemical shift calculations by the gauge-including projector augmented wave method. Copyright © 2013 Wiley Periodicals, Inc.

  8. Solid state {sup 1}H spin-lattice relaxation and isolated-molecule and cluster electronic structure calculations in organic molecular solids: The relationship between structure and methyl group and t-butyl group rotation

    Wang, Xianlong, E-mail: WangXianlong@uestc.edu.cn, E-mail: pbeckman@brynmawr.edu [Key Laboratory for NeuroInformation of Ministry of Education, School of Life Science and Technology, University of Electronic Science and Technology of China, 4 North Jianshe Rd., 2nd Section, Chengdu 610054 (China); Mallory, Frank B. [Department of Chemistry, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States); Mallory, Clelia W. [Department of Chemistry, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States); Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 (United States); Odhner, Hosanna R.; Beckmann, Peter A., E-mail: WangXianlong@uestc.edu.cn, E-mail: pbeckman@brynmawr.edu [Department of Physics, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States)

    2014-05-21

    We report ab initio density functional theory electronic structure calculations of rotational barriers for t-butyl groups and their constituent methyl groups both in the isolated molecules and in central molecules in clusters built from the X-ray structure in four t-butyl aromatic compounds. The X-ray structures have been reported previously. We also report and interpret the temperature dependence of the solid state {sup 1}H nuclear magnetic resonance spin-lattice relaxation rate at 8.50, 22.5, and 53.0 MHz in one of the four compounds. Such experiments for the other three have been reported previously. We compare the computed barriers for methyl group and t-butyl group rotation in a central target molecule in the cluster with the activation energies determined from fitting the {sup 1}H NMR spin-lattice relaxation data. We formulate a dynamical model for the superposition of t-butyl group rotation and the rotation of the t-butyl group's constituent methyl groups. The four compounds are 2,7-di-t-butylpyrene, 1,4-di-t-butylbenzene, 2,6-di-t-butylnaphthalene, and 3-t-butylchrysene. We comment on the unusual ground state orientation of the t-butyl groups in the crystal of the pyrene and we comment on the unusually high rotational barrier of these t-butyl groups.

  9. CO2 flowrate calculator

    Carossi, Jean-Claude

    1969-02-01

    A CO 2 flowrate calculator has been designed for measuring and recording the gas flow in the loops of Pegase reactor. The analog calculator applies, at every moment, Bernoulli's formula to the values that characterize the carbon dioxide flow through a nozzle. The calculator electronics is described (it includes a sampling calculator and a two-variable function generator), with its amplifiers, triggers, interpolator, multiplier, etc. Calculator operation and setting are presented

  10. Heterogeneous Calculation of {epsilon}

    Jonsson, Alf

    1961-02-15

    A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of {epsilon}. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer.

  11. Heterogeneous Calculation of ε

    Jonsson, Alf

    1961-02-01

    A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of ε. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer

  12. Automatic calculations of electroweak processes

    Ishikawa, T.; Kawabata, S.; Kurihara, Y.; Shimizu, Y.; Kaneko, T.; Kato, K.; Tanaka, H.

    1996-01-01

    GRACE system is an excellent tool for calculating the cross section and for generating event of the elementary process automatically. However it is not always easy for beginners to use. An interactive version of GRACE is being developed so as to be a user friendly system. Since it works exactly in the same environment as PAW, all functions of PAW are available for handling any histogram information produced by GRACE. As its application the cross sections of all elementary processes with up to 5-body final states induced by e + e - interaction are going to be calculated and to be summarized as a catalogue. (author)

  13. Selfconsistent calculations at finite temperatures

    Brack, M.; Quentin, P.

    1975-01-01

    Calculations have been done for the spherical nuclei 40 Ca, 208 Pb and the hypothetical superheavy nucleus with Z=114, A=298, as well as for the deformed nucleus 168 Yb. The temperature T was varied from zero up to 5 MeV. For T>3 MeV, some numerical problems arise in connection with the optimization of the basis when calculating deformed nuclei. However, at these high temperatures the occupation numbers in the continuum are sufficiently large so that the nucleus starts evaporating particles and no equilibrium state can be described. Results are obtained for excitation energies and entropies. (Auth.)

  14. Calculation of Rydberg interaction potentials

    Weber, Sebastian; Büchler, Hans Peter; Tresp, Christoph; Urvoy, Alban; Hofferberth, Sebastian; Menke, Henri; Firstenberg, Ofer

    2017-01-01

    The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence can be fine-tuned with great flexibility by choosing appropriate Rydberg states and applying external electric and magnetic fields. More and more experiments are probing this interaction at short atomic distances or with such high precision that perturbative calculations as well as restrictions to the leading dipole–dipole interaction term are no longer sufficient. In this tutorial, we review all relevant aspects of the full calculation of Rydberg interaction potentials. We discuss the derivation of the interaction Hamiltonian from the electrostatic multipole expansion, numerical and analytical methods for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source. (tutorial)

  15. Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations

    Kerber, Rachel Nathaniel; Kermagoret, Anthony; Callens, Emmanuel; Florian, Pierre A.; Massiot, Dominique; Lesage, Anne; Copé ret, Christophe; Delbecq, Franç oise; Rozanska, Xavier; Sautet, Philippe

    2012-01-01

    The determination of the nature and structure of surface sites after chemical modification of large surface area oxides such as silica is a key point for many applications and challenging from a spectroscopic point of view. This has been, for instance, a long-standing problem for silica reacted with alkylaluminum compounds, a system typically studied as a model for a supported methylaluminoxane and aluminum cocatalyst. While 27Al solid-state NMR spectroscopy would be a method of choice, it has been difficult to apply this technique because of large quadrupolar broadenings. Here, from a combined use of the highest stable field NMR instruments (17.6, 20.0, and 23.5 T) and ultrafast magic angle spinning (>60 kHz), high-quality spectra were obtained, allowing isotropic chemical shifts, quadrupolar couplings, and asymmetric parameters to be extracted. Combined with first-principles calculations, these NMR signatures were then assigned to actual structures of surface aluminum sites. For silica (here SBA-15) reacted with triethylaluminum, the surface sites are in fact mainly dinuclear Al species, grafted on the silica surface via either two terminal or two bridging siloxy ligands. Tetrahedral sites, resulting from the incorporation of Al inside the silica matrix, are also seen as minor species. No evidence for putative tri-coordinated Al atoms has been found. © 2012 American Chemical Society.

  16. Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations

    Kerber, Rachel Nathaniel

    2012-04-18

    The determination of the nature and structure of surface sites after chemical modification of large surface area oxides such as silica is a key point for many applications and challenging from a spectroscopic point of view. This has been, for instance, a long-standing problem for silica reacted with alkylaluminum compounds, a system typically studied as a model for a supported methylaluminoxane and aluminum cocatalyst. While 27Al solid-state NMR spectroscopy would be a method of choice, it has been difficult to apply this technique because of large quadrupolar broadenings. Here, from a combined use of the highest stable field NMR instruments (17.6, 20.0, and 23.5 T) and ultrafast magic angle spinning (>60 kHz), high-quality spectra were obtained, allowing isotropic chemical shifts, quadrupolar couplings, and asymmetric parameters to be extracted. Combined with first-principles calculations, these NMR signatures were then assigned to actual structures of surface aluminum sites. For silica (here SBA-15) reacted with triethylaluminum, the surface sites are in fact mainly dinuclear Al species, grafted on the silica surface via either two terminal or two bridging siloxy ligands. Tetrahedral sites, resulting from the incorporation of Al inside the silica matrix, are also seen as minor species. No evidence for putative tri-coordinated Al atoms has been found. © 2012 American Chemical Society.

  17. Techniques of nuclear structure calculations

    Dyson, R.D.

    1967-04-01

    The quasiparticle method for identical particles interacting through pairing forces has been extended by others for use with systems of neutrons and protons. The method is to project isospin from separately considered neutron and proton quasiparticle wavefunctions. This is discussed in detail, and it seems that the projection may not be important. Therefore unprojected quasiparticle wavefunctions are tried with some success as a basis of states in which to diagonalize a realistic nuclear Hamiltonian. Brief unrelated calculations on nuclei of mass 19 and the SU(3) classification of states in the p-f shell are also presented. (author)

  18. Core calculations of JMTR

    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.)

  19. Electronics Environmental Benefits Calculator

    U.S. Environmental Protection Agency — The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase,...

  20. Electrical installation calculations basic

    Kitcher, Christopher

    2013-01-01

    All the essential calculations required for basic electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practice. A step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3Fo

  1. Electrical installation calculations advanced

    Kitcher, Christopher

    2013-01-01

    All the essential calculations required for advanced electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practiceA step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3For apprentices and electrical installatio

  2. Radar Signature Calculation Facility

    Federal Laboratory Consortium — FUNCTION: The calculation, analysis, and visualization of the spatially extended radar signatures of complex objects such as ships in a sea multipath environment and...

  3. Waste Package Lifting Calculation

    H. Marr

    2000-01-01

    The objective of this calculation is to evaluate the structural response of the waste package during the horizontal and vertical lifting operations in order to support the waste package lifting feature design. The scope of this calculation includes the evaluation of the 21 PWR UCF (pressurized water reactor uncanistered fuel) waste package, naval waste package, 5 DHLW/DOE SNF (defense high-level waste/Department of Energy spent nuclear fuel)--short waste package, and 44 BWR (boiling water reactor) UCF waste package. Procedure AP-3.12Q, Revision 0, ICN 0, calculations, is used to develop and document this calculation

  4. Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.

    Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M

    2013-03-15

    The minimum energy path (MEP) of the reaction, CF(3)CHFCF(3) + H → transition state (TS) → CF(3)CFCF(3) + H(2), has been computed at different ab initio levels and with density functional theory (DFT) using different functionals. The computed B3LYP/6-31++G**, BH&HLYP/cc-pVDZ, BMK/6-31++G**, M05/6-31+G**, M05-2X/6-31+G**, UMP2/6-31++G**, PUMP2/6-31++G**//UMP2/6-31++G**, RCCSD(T)/aug-cc-pVDZ//UMP2/6-31++G**, RCCSD(T)/aug-cc-pVTZ(spd,sp)//UMP2//6-31++G**, RCCSD(T)/CBS//M05/6-31+G**, and RCCSD(T)/CBS//UMP2/6-31++G** MEPs, and associated gradients and Hessians, were used in reaction rate coefficient calculations based on the transition state theory (TST). Reaction rate coefficients were computed between 300 and 1500 K at various levels of TST, which include conventional TST, canonical variational TST (CVT) and improved CVT (ICVT), and with different tunneling corrections, namely, Wigner, zero-curvature, and small-curvature (SCT). The computed rate coefficients obtained at different ab initio, DFT and TST levels are compared with experimental values available in the 1000-1200 K temperature range. Based on the rate coefficients computed at the ICVT/SCT level, the highest TST level used in this study, the BH&HLYP functional performs best among all the functionals used, while the RCCSD(T)/CBS//MP2/6-31++G** level is the best among all the ab initio levels used. Comparing computed reaction rate coefficients obtained at different levels of theory shows that, the computed barrier height has the strongest effect on the computed reaction rate coefficients as expected. Variational effects on the computed rate coefficients are found to be negligibly small. Although tunneling effects are relatively small at high temperatures (~1500 K), SCT corrections are significant at low temperatures (~300 K), and both barrier heights and the magnitudes of the imaginary frequencies affect SCT corrections. Copyright © 2012 Wiley Periodicals, Inc.

  5. Radiation Doses to Members of the U.S. Population from Ubiquitous Radionuclides in the Body: Part 2, Methods and Dose Calculations

    Watson, David J.; Strom, Daniel J.

    2011-01-01

    This paper is part two of a three-part series investigating annual effective doses to residents of the United States from intakes of ubiquitous radionuclides, including radionuclides occurring naturally, radionuclides whose concentrations are technologically enhanced, and anthropogenic radionuclides. This series of papers explicitly excludes intakes from inhaling 222Rn, 220Rn, and their short-lived decay products; it also excludes intakes of radionuclides in occupational and medical settings. Part one reviewed, summarized, characterized, and grouped all published and some unpublished data for U.S. residents on ubiquitous radionuclide concentrations in tissues and organs. Assumptions about equilibrium with long-lived parents are made for the 28 other radionuclides in these series lacking data. This paper describes the methods developed to group the collected data into source regions described in the Radiation Dose Assessment Resource (RADAR) dosimetric methodology. Methods for converting the various units of data published over 50 years into a standard form are developed and described. Often, meaningful values of uncertainty of measurements were not published so that variability in data sets is confounded with measurement uncertainty. A description of the methods developed to estimate variability is included in this paper. The data described in part one are grouped by gender and age to match the RADAR dosimetric phantoms. Within these phantoms, concentration values are grouped into source tissue regions by radionuclide, and they are imputed for source regions lacking tissue data. Radionuclide concentrations are then imputed for other phantoms source regions with missing concentration values, and the uncertainties of the imputed values are increased. The content concentrations of hollow organs are calculated, and activities are apportioned to the bone source regions using assumptions about each radionuclide's bone-seeking behavior. The data sets are then ready to be

  6. PWR core design calculations

    Trkov, A.; Ravnik, M.; Zeleznik, N.

    1992-01-01

    Functional description of the programme package Cord-2 for PWR core design calculations is presented. Programme package is briefly described. Use of the package and calculational procedures for typical core design problems are treated. Comparison of main results with experimental values is presented as part of the verification process. (author) [sl

  7. Uneconomical top calculation method

    De Noord, M.; Vanm Sambeek, E.J.W.

    2003-08-01

    The methodology used to calculate the financial gap of renewable electricity sources and technologies is described. This methodology is used for calculating the production subsidy levels (MEP subsidies) for new renewable electricity projects in 2004 and 2005 in the Netherlands [nl

  8. Thermohydraulic calculations of PWR primary circuits

    Botelho, D.A.

    1984-01-01

    Some mathematical and numerical models from Retran computer codes aiming to simulate reactor transients, are presented. The equations used for calculating one-dimensional flow are integrated using mathematical methods from Flash code, with steam code to correlate the variables from thermodynamic state. The algorithm obtained was used for calculating a PWR reactor. (E.G.) [pt

  9. Calculations of resonances parameters for the ((2s2) 1Se, (2s2p) 1,3P0) and ((3s2) 1Se, (3s3p) 1,3P0) doubly excited states of helium-like ions with Z≤10 using a complex rotation method implemented in Scilab

    Gning, Youssou; Sow, Malick; Traoré, Alassane; Dieng, Matabara; Diakhate, Babacar; Biaye, Mamadi; Wagué, Ahmadou

    2015-01-01

    In the present work a special computational program Scilab (Scientific Laboratory) in the complex rotation method has been used to calculate resonance parameters of ((2s 2 ) 1 S e , (2s2p) 1,3 P 0 ) and ((3s 2 ) 1 S e , (3s3p) 1,3 P 0 ) states of helium-like ions with Z≤10. The purpose of this study required a mathematical development of the Hamiltonian applied to Hylleraas wave function for intrashell states, leading to analytical expressions which are carried out under Scilab computational program. Results are in compliance with recent theoretical calculations. - Highlights: • Resonance energy and widths computed for doubly excited states of helium-like ions. • Well-comparable results to the theoretical literature values up to Z=10. • Satisfactory agreements with theoretical calculations for widths

  10. Nouvelles formes de gouvernance dans le domaine de l’eau. Apports et limites de la coopération décentralisée dans les pays en développement

    Raoudha Makkaoui

    2010-09-01

    Full Text Available La problématique de cet article porte sur le rôle de la coopération décentralisée dans le domaine de l’eau, dans la mesure où celle-ci semble pouvoir apporter des réponses concrètes au problème de l’accès universel à l’eau et constituer une nouvelle option pour la communauté internationale. Dans une première partie, on présentera les problèmes rencontrés par les différents modes de gestion de l’eau dans les pays en développement et la façon dont ils ont successivement tenté de satisfaire à certains objectifs bien précis (accès universel à l’eau, réduction des coûts, prise en compte des besoins prioritaires. Dans une deuxième partie, sur la base d’une initiative de coopération décentralisée entre le Conseil régional de Seine-Saint-Denis et la ville marocaine de Figuig, on s’interrogera sur les apports et limites de cette nouvelle forme de partenariat participatif afin d’en évaluer la pérennité ainsi que la « soutenabilité sociale », montrant, de ce fait, sa proximité avec l’économie solidaire.Our paper builds on this issue of decentralized cooperation in the field of water management. Cooperation between decentralized entities in order to ensure the access to safe drinking water for all now constitutes in many places a preferred water governance option. Therefore, in the first part, we will provide an overview of the current difficulties encountered by the various forms of water management in developing countries, showing the solutions that they successively brought to specific issues (access for all, cost reduction, priority needs. In the second part, we will address the particular case of decentralized cooperation between the General Council of Seine-Saint-Denis in the suburbs of Paris, France, in partnership with the city of Figuig in Morocco. We review the insights and limits of such processes that refer to the people’s capabilities, at both individual and collective levels, in

  11. Dose calculation for electrons

    Hirayama, Hideo

    1995-01-01

    The joint working group of ICRP/ICRU is advancing the works of reviewing the ICRP publication 51 by investigating the data related to radiation protection. In order to introduce the 1990 recommendation, it has been demanded to carry out calculation for neutrons, photons and electrons. As for electrons, EURADOS WG4 (Numerical Dosimetry) rearranged the data to be calculated at the meeting held in PTB Braunschweig in June, 1992, and the question and request were presented by Dr. J.L. Chartier, the responsible person, to the researchers who are likely to undertake electron transport Monte Carlo calculation. The author also has carried out the requested calculation as it was the good chance to do the mutual comparison among various computation codes regarding electron transport calculation. The content that the WG requested to calculate was the absorbed dose at depth d mm when parallel electron beam enters at angle α into flat plate phantoms of PMMA, water and ICRU4-element tissue, which were placed in vacuum. The calculation was carried out by the versatile electron-photon shower computation Monte Carlo code, EGS4. As the results, depth dose curves and the dependence of absorbed dose on electron energy, incident angle and material are reported. The subjects to be investigated are pointed out. (K.I.)

  12. Radioactive cloud dose calculations

    Healy, J.W.

    1984-01-01

    Radiological dosage principles, as well as methods for calculating external and internal dose rates, following dispersion and deposition of radioactive materials in the atmosphere are described. Emphasis has been placed on analytical solutions that are appropriate for hand calculations. In addition, the methods for calculating dose rates from ingestion are discussed. A brief description of several computer programs are included for information on radionuclides. There has been no attempt to be comprehensive, and only a sampling of programs has been selected to illustrate the variety available

  13. Calculations of resonances parameters for the ((2s2) 1Se, (2s2p) 1,3P0) and ((3s2) 1Se, (3s3p) 1,3P0) doubly excited states of helium-like ions with Z≤10 using a complex rotation method implemented in Scilab

    Gning, Youssou; Sow, Malick; Traoré, Alassane; Dieng, Matabara; Diakhate, Babacar; Biaye, Mamadi; Wagué, Ahmadou

    2015-01-01

    In the present work a special computational program Scilab (Scientific Laboratory) in the complex rotation method has been used to calculate resonance parameters of ((2s2) 1Se, (2s2p) 1,3P0) and ((3s2) 1Se, (3s3p) 1,3P0) states of helium-like ions with Z≤10. The purpose of this study required a mathematical development of the Hamiltonian applied to Hylleraas wave function for intrashell states, leading to analytical expressions which are carried out under Scilab computational program. Results are in compliance with recent theoretical calculations.

  14. Development of My Footprint Calculator

    Mummidisetti, Karthik

    The Environmental footprint is a very powerful tool that helps an individual to understand how their everyday activities are impacting environmental surroundings. Data shows that global climate change, which is a growing concern for nations all over the world, is already affecting humankind, plants and animals through raising ocean levels, droughts & desertification and changing weather patterns. In addition to a wide range of policy measures implemented by national and state governments, it is necessary for individuals to understand the impact that their lifestyle may have on their personal environmental footprint, and thus over the global climate change. "My Footprint Calculator" (myfootprintcalculator.com) has been designed to be one the simplest, yet comprehensive, web tools to help individuals calculate and understand their personal environmental impact. "My Footprint Calculator" is a website that queries users about their everyday habits and activities and calculates their personal impact on the environment. This website was re-designed to help users determine their environmental impact in various aspects of their lives ranging from transportation and recycling habits to water and energy usage with the addition of new features that will allow users to share their experiences and their best practices with other users interested in reducing their personal Environmental footprint. The collected data is stored in the database and a future goal of this work plans to analyze the collected data from all users (anonymously) for developing relevant trends and statistics.

  15. Handout on shielding calculation

    Heilbron Filho, P.F.L.

    1991-01-01

    In order to avoid the difficulties of the radioprotection supervisors in the tasks related to shielding calculations, is presented in this paper the basic concepts of shielding theory. It also includes exercises and examples. (author)

  16. Unit Cost Compendium Calculations

    U.S. Environmental Protection Agency — The Unit Cost Compendium (UCC) Calculations raw data set was designed to provide for greater accuracy and consistency in the use of unit costs across the USEPA...

  17. PHYSICOCHEMICAL PROPERTY CALCULATIONS

    Computer models have been developed to estimate a wide range of physical-chemical properties from molecular structure. The SPARC modeling system approaches calculations as site specific reactions (pKa, hydrolysis, hydration) and `whole molecule' properties (vapor pressure, boilin...

  18. Magnetic Field Grid Calculator

    National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Properties Calculator will computes the estimated values of Earth's magnetic field(declination, inclination, vertical component, northerly...

  19. Intercavitary implants dosage calculation

    Rehder, B.P.

    The use of spacial geometry peculiar to each treatment for the attainment of intercavitary and intersticial implants dosage calculation is presented. The study is made in patients with intercavitary implants by applying a modified Manchester technique [pt

  20. Casio Graphical Calculator Project.

    Stott, Nick

    2001-01-01

    Shares experiences of a project aimed at developing and refining programs written on a Casio FX9750G graphing calculator. Describes in detail some programs used to develop mental strategies and problem solving skills. (MM)

  1. Small portable speed calculator

    Burch, J. L.; Billions, J. C.

    1973-01-01

    Calculator is adapted stopwatch calibrated for fast accurate measurement of speeds. Single assembled unit is rugged, self-contained, and relatively inexpensive to manufacture. Potential market includes automobile-speed enforcement, railroads, and field-test facilities.

  2. Activities for Calculators.

    Hiatt, Arthur A.

    1987-01-01

    Ten activities that give learners in grades 5-8 a chance to explore mathematics with calculators are provided. The activity cards involve such topics as odd addends, magic squares, strange projects, and conjecturing rules. (MNS)

  3. IRIS core criticality calculations

    Jecmenica, R.; Trontl, K.; Pevec, D.; Grgic, D.

    2003-01-01

    Three-dimensional Monte Carlo computer code KENO-VI of CSAS26 sequence of SCALE-4.4 code system was applied for pin-by-pin calculations of the effective multiplication factor for the first cycle IRIS reactor core. The effective multiplication factors obtained by the above mentioned Monte Carlo calculations using 27-group ENDF/B-IV library and 238-group ENDF/B-V library have been compared with the effective multiplication factors achieved by HELIOS/NESTLE, CASMO/SIMULATE, and modified CORD-2 nodal calculations. The results of Monte Carlo calculations are found to be in good agreement with the results obtained by the nodal codes. The discrepancies in effective multiplication factor are typically within 1%. (author)

  4. Current interruption transients calculation

    Peelo, David F

    2014-01-01

    Provides an original, detailed and practical description of current interruption transients, origins, and the circuits involved, and how they can be calculated Current Interruption Transients Calculationis a comprehensive resource for the understanding, calculation and analysis of the transient recovery voltages (TRVs) and related re-ignition or re-striking transients associated with fault current interruption and the switching of inductive and capacitive load currents in circuits. This book provides an original, detailed and practical description of current interruption transients, origins,

  5. Source and replica calculations

    Whalen, P.P.

    1994-01-01

    The starting point of the Hiroshima-Nagasaki Dose Reevaluation Program is the energy and directional distributions of the prompt neutron and gamma-ray radiation emitted from the exploding bombs. A brief introduction to the neutron source calculations is presented. The development of our current understanding of the source problem is outlined. It is recommended that adjoint calculations be used to modify source spectra to resolve the neutron discrepancy problem

  6. Shielding calculations using FLUKA

    Yamaguchi, Chiri; Tesch, K.; Dinter, H.

    1988-06-01

    The dose equivalent on the surface of concrete shielding has been calculated using the Monte Carlo code FLUKA86 for incident proton energies from 10 to 800 GeV. The results have been compared with some simple equations. The value of the angular dependent parameter in Moyer's equation has been calculated from the locations where the values of the maximum dose equivalent occur. (author)

  7. Reaction rate calculations via transmission coefficients

    Feit, M.D.; Alder, B.J.

    1985-01-01

    The transmission coefficient of a wavepacket traversing a potential barrier can be determined by steady state calculations carried out in imaginary time instead of by real time dynamical calculations. The general argument is verified for the Eckart barrier potential by a comparison of transmission coefficients calculated from real and imaginary time solutions of the Schroedinger equation. The correspondence demonstrated here allows a formulation for the reaction rate that avoids difficulties due to both rare events and explicitly time dependent calculations. 5 refs., 2 figs

  8. Nuclear structure calculations for astrophysical applications

    Moeller, P.; Kratz, K.L.

    1992-01-01

    Here we present calculated results on such diverse properties as nuclear energy levels, ground-state masses and shapes, β-decay properties and fission-barrier heights. Our approach to these calculations is to use a unified theoretical framework within which the above properties can all be studied. The results are obtained in the macroscopic-microscopic approach in which a microscopic nuclear-structure single-particle model with extensions is combined with a macroscopic model, such as the liquid drop model. In this model the total potential energy of the nucleus may be calculated as a function of shape. The maxima and minima in this function correspond to such features as the ground state, fission saddle points and shape-isomeric states. Various transition rate matrix elements are determined from wave-functions calculated in the single-particle model with pairing and other relevant residual interactions taken into account

  9. Uncertainty calculations made easier

    Hogenbirk, A.

    1994-07-01

    The results are presented of a neutron cross section sensitivity/uncertainty analysis performed in a complicated 2D model of the NET shielding blanket design inside the ITER torus design, surrounded by the cryostat/biological shield as planned for ITER. The calculations were performed with a code system developed at ECN Petten, with which sensitivity/uncertainty calculations become relatively simple. In order to check the deterministic neutron transport calculations (performed with DORT), calculations were also performed with the Monte Carlo code MCNP. Care was taken to model the 2.0 cm wide gaps between two blanket segments, as the neutron flux behind the vacuum vessel is largely determined by neutrons streaming through these gaps. The resulting neutron flux spectra are in excellent agreement up to the end of the cryostat. It is noted, that at this position the attenuation of the neutron flux is about 1 l orders of magnitude. The uncertainty in the energy integrated flux at the beginning of the vacuum vessel and at the beginning of the cryostat was determined in the calculations. The uncertainty appears to be strongly dependent on the exact geometry: if the gaps are filled with stainless steel, the neutron spectrum changes strongly, which results in an uncertainty of 70% in the energy integrated flux at the beginning of the cryostat in the no-gap-geometry, compared to an uncertainty of only 5% in the gap-geometry. Therefore, it is essential to take into account the exact geometry in sensitivity/uncertainty calculations. Furthermore, this study shows that an improvement of the covariance data is urgently needed in order to obtain reliable estimates of the uncertainties in response parameters in neutron transport calculations. (orig./GL)

  10. Digital calculations of engine cycles

    Starkman, E S; Taylor, C Fayette

    1964-01-01

    Digital Calculations of Engine Cycles is a collection of seven papers which were presented before technical meetings of the Society of Automotive Engineers during 1962 and 1963. The papers cover the spectrum of the subject of engine cycle events, ranging from an examination of composition and properties of the working fluid to simulation of the pressure-time events in the combustion chamber. The volume has been organized to present the material in a logical sequence. The first two chapters are concerned with the equilibrium states of the working fluid. These include the concentrations of var

  11. Some calculator programs for particle physics

    Wohl, C.G.

    1982-01-01

    Seven calculator programs that do simple chores that arise in elementary particle physics are given. LEGENDRE evaluates the Legendre polynomial series Σa/sub n/P/sub n/(x) at a series of values of x. ASSOCIATED LEGENDRE evaluates the first-associated Legendre polynomial series Σb/sub n/P/sub n/ 1 (x) at a series of values of x. CONFIDENCE calculates confidence levels for chi 2 , Gaussian, or Poisson probability distributions. TWO BODY calculates the c.m. energy, the initial- and final-state c.m. momenta, and the extreme values of t and u for a 2-body reaction. ELLIPSE calculates coordinates of points for drawing an ellipse plot showing the kinematics of a 2-body reaction or decay. DALITZ RECTANGULAR calculates coordinates of points on the boundary of a rectangular Dalitz plot. DALITZ TRIANGULAR calculates coordinates of points on the boundary of a triangular Dalitz plot. There are short versions of CONFIDENCE (EVEN N and POISSON) that calculate confidence levels for the even-degree-of-freedom-chi 2 and the Poisson cases, and there is a short version of TWO BODY (CM) that calculates just the c.m. energy and initial-state momentum. The programs are written for the HP-97 calculator

  12. Online plasma calculator

    Wisniewski, H.; Gourdain, P.-A.

    2017-10-01

    APOLLO is an online, Linux based plasma calculator. Users can input variables that correspond to their specific plasma, such as ion and electron densities, temperatures, and external magnetic fields. The system is based on a webserver where a FastCGI protocol computes key plasma parameters including frequencies, lengths, velocities, and dimensionless numbers. FastCGI was chosen to overcome security problems caused by JAVA-based plugins. The FastCGI also speeds up calculations over PHP based systems. APOLLO is built upon the WT library, which turns any web browser into a versatile, fast graphic user interface. All values with units are expressed in SI units except temperature, which is in electron-volts. SI units were chosen over cgs units because of the gradual shift to using SI units within the plasma community. APOLLO is intended to be a fast calculator that also provides the user with the proper equations used to calculate the plasma parameters. This system is intended to be used by undergraduates taking plasma courses as well as graduate students and researchers who need a quick reference calculation.

  13. Calculation of electron-helium scattering

    Fursa, D.V.; Bray, I.

    1994-11-01

    We present the Convergent Close-Coupling (CCC) theory for the calculation of electron-helium scattering. We demonstrate its applicability at a range of projectile energies of 1.5 to 500 eV to scattering from the ground state to n ≤3 states. Excellent agreement with experiment is obtained with the available differential, integrated, ionization, and total cross sections, as well as with the electron-impact coherence parameters up to and including the 3 3 D state excitation. Comparison with other theories demonstrates that the CCC theory is the only general reliable method for the calculation of electron helium scattering. (authors). 66 refs., 2 tabs., 24 figs

  14. Calculation of positron annihilation in high Tc copper oxides

    Barbiellini, B.; Jarlborg, T.; Gauthier, M.; Shukla, A.

    1992-01-01

    LMTO calculations have been done in order to obtain electronic and positronic states in YBaCuO compounds. The annihilation rates have been calculated including the enhancement effects. Folded momentum density spectra are calculated and used for prediction of Fermi surface signals. The influence of lattice defects on the spectra is studied by the comparison between experimental and calculated positron lifetimes. (orig.)

  15. Daylight calculations in practice

    Iversen, Anne; Roy, Nicolas; Hvass, Mette

    The aim of the project was to obtain a better understanding of what daylight calculations show and also to gain knowledge of how the different daylight simulation programs perform compared with each other. Experience has shown that results for the same room, obtained from two daylight simulation...... programs can give different results. This can be due to restrictions in the program itself and/or be due to the skills of the persons setting up the models. This is crucial as daylight calculations are used to document that the demands and recommendations to daylight levels outlined by building authorities....... The aim of the project was to obtain a better understanding of what daylight calculations show and also to gain knowledge of how the different daylight simulation programs perform compared with each other. Furthermore the aim was to provide knowledge of how to build up the 3D models that were...

  16. Calculating Quenching Weights

    Salgado, C A; Salgado, Carlos A.; Wiedemann, Urs Achim

    2003-01-01

    We calculate the probability (``quenching weight'') that a hard parton radiates an additional energy fraction due to scattering in spatially extended QCD matter. This study is based on an exact treatment of finite in-medium path length, it includes the case of a dynamically expanding medium, and it extends to the angular dependence of the medium-induced gluon radiation pattern. All calculations are done in the multiple soft scattering approximation (Baier-Dokshitzer-Mueller-Peign\\'e-Schiff--Zakharov ``BDMPS-Z''-formalism) and in the single hard scattering approximation (N=1 opacity approximation). By comparison, we establish a simple relation between transport coefficient, Debye screening mass and opacity, for which both approximations lead to comparable results. Together with this paper, a CPU-inexpensive numerical subroutine for calculating quenching weights is provided electronically. To illustrate its applications, we discuss the suppression of hadronic transverse momentum spectra in nucleus-nucleus colli...

  17. Three recent TDHF calculations

    Weiss, M.S.

    1981-05-01

    Three applications of TDHF are discussed. First, vibrational spectra of a post grazing collision 40 Ca nucleus is examined and found to contain many high energy components, qualitatively consistent with recent Orsay experiments. Second, the fusion cross section in energy and angular momentum are calculated for 16 O + 24 Mg to exhibit the parameters of the low l window for this system. A sensitivity of the fusion cross section to the effective two body potential is discussed. Last, a preliminary analysis of 86 Kr + 139 La at E/sub lab/ = 505 MeV calculated in the frozen approximation is displayed, compared to experiment and discussed

  18. Fission neutron multiplicity calculations

    Maerten, H.; Ruben, A.; Seeliger, D.

    1991-01-01

    A model for calculating neutron multiplicities in nuclear fission is presented. It is based on the solution of the energy partition problem as function of mass asymmetry within a phenomenological approach including temperature-dependent microscopic energies. Nuclear structure effects on fragment de-excitation, which influence neutron multiplicities, are discussed. Temperature effects on microscopic energy play an important role in induced fission reactions. Calculated results are presented for various fission reactions induced by neutrons. Data cover the incident energy range 0-20 MeV, i.e. multiple chance fission is considered. (author). 28 refs, 13 figs

  19. Lattice cell burnup calculation

    Pop-Jordanov, J.

    1977-01-01

    Accurate burnup prediction is a key item for design and operation of a power reactor. It should supply information on isotopic changes at each point in the reactor core and the consequences of these changes on the reactivity, power distribution, kinetic characters, control rod patterns, fuel cycles and operating strategy. A basic stage in the burnup prediction is the lattice cell burnup calculation. This series of lectures attempts to give a review of the general principles and calculational methods developed and applied in this area of burnup physics

  20. PWR core design calculations

    Trkov, A; Ravnik, M; Zeleznik, N [Inst. Jozef Stefan, Ljubljana (Slovenia)

    1992-07-01

    Functional description of the programme package Cord-2 for PWR core design calculations is presented. Programme package is briefly described. Use of the package and calculational procedures for typical core design problems are treated. Comparison of main results with experimental values is presented as part of the verification process. (author) [Slovenian] Opisali smo programski paket CORD-2, ki se uporablja pri projektnih izracunih sredice pri upravljanju tlacnovodnega reaktorja. Prikazana je uporaba paketa in racunskih postopkov za tipicne probleme, ki nastopajo pri projektiranju sredice. Primerjava glavnih rezultatov z eksperimentalnimi vrednostmi je predstavljena kot del preveritvenega procesa. (author)

  1. Distorted wave calculations for double electron transfer

    Martinez, A.E.; Rivarola, R.D.; Gayet, R.; Hanssen, J.

    1992-01-01

    The resonant double electron capture by alpha particles in helium targets is studied, at intermediate and high collision energies, using the Continuum Distorted Wave - Eikonal Initial State (CDW-EIS) model. Differential and total cross sections for capture into the He (1 s 2 ) final state are calculated in the framework of an Independent Electron Approximation (IEA). Theoretical results are compared with the experimental data available at present for capture into any final state of helium. (author)

  2. Reactor Thermal Hydraulic Numerical Calculation And Modeling

    Duong Ngoc Hai; Dang The Ba

    2008-01-01

    In the paper the results of analysis of thermal hydraulic state models using the numerical codes such as COOLOD, EUREKA and RELAP5 for simulation of the reactor thermal hydraulic states are presented. The calculations, analyses of reactor thermal hydraulic state and safety were implemented using different codes. The received numerical results, which were compared each to other, to experiment measurement of Dalat (Vietnam) research reactor and published results, show their appropriateness and capacity for analyses of different appropriate cases. (author)

  3. Parallel plasma fluid turbulence calculations

    Leboeuf, J.N.; Carreras, B.A.; Charlton, L.A.; Drake, J.B.; Lynch, V.E.; Newman, D.E.; Sidikman, K.L.; Spong, D.A.

    1994-01-01

    The study of plasma turbulence and transport is a complex problem of critical importance for fusion-relevant plasmas. To this day, the fluid treatment of plasma dynamics is the best approach to realistic physics at the high resolution required for certain experimentally relevant calculations. Core and edge turbulence in a magnetic fusion device have been modeled using state-of-the-art, nonlinear, three-dimensional, initial-value fluid and gyrofluid codes. Parallel implementation of these models on diverse platforms--vector parallel (National Energy Research Supercomputer Center's CRAY Y-MP C90), massively parallel (Intel Paragon XP/S 35), and serial parallel (clusters of high-performance workstations using the Parallel Virtual Machine protocol)--offers a variety of paths to high resolution and significant improvements in real-time efficiency, each with its own advantages. The largest and most efficient calculations have been performed at the 200 Mword memory limit on the C90 in dedicated mode, where an overlap of 12 to 13 out of a maximum of 16 processors has been achieved with a gyrofluid model of core fluctuations. The richness of the physics captured by these calculations is commensurate with the increased resolution and efficiency and is limited only by the ingenuity brought to the analysis of the massive amounts of data generated

  4. Calculating Student Grades.

    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)

  5. Cardiovascular risk calculation

    James A. Ker

    2014-08-20

    Aug 20, 2014 ... smoking and elevated blood sugar levels (diabetes mellitus). These risk ... These are risk charts, e.g. FRS, a non-laboratory-based risk calculation, and ... for hard cardiovascular end-points, such as coronary death, myocardial ...

  6. Cooling tower calculations

    Simonkova, J.

    1988-01-01

    The problems are summed up of the dynamic calculation of cooling towers with forced and natural air draft. The quantities and relations are given characterizing the simultaneous exchange of momentum, heat and mass in evaporative water cooling by atmospheric air in the packings of cooling towers. The method of solution is clarified in the calculation of evaporation criteria and thermal characteristics of countercurrent and cross current cooling systems. The procedure is demonstrated of the calculation of cooling towers, and correction curves and the effect assessed of the operating mode at constant air number or constant outlet air volume flow on their course in ventilator cooling towers. In cooling towers with the natural air draft the flow unevenness is assessed of water and air relative to its effect on the resulting cooling efficiency of the towers. The calculation is demonstrated of thermal and resistance response curves and cooling curves of hydraulically unevenly loaded towers owing to the water flow rate parameter graded radially by 20% along the cross-section of the packing. Flow rate unevenness of air due to wind impact on the outlet air flow from the tower significantly affects the temperatures of cooled water in natural air draft cooling towers of a design with lower demands on aerodynamics, as early as at wind velocity of 2 m.s -1 as was demonstrated on a concrete example. (author). 11 figs., 10 refs

  7. Hypervelocity impact cratering calculations

    Maxwell, D. E.; Moises, H.

    1971-01-01

    A summary is presented of prediction calculations on the mechanisms involved in hypervelocity impact cratering and response of earth media. Considered are: (1) a one-gram lithium-magnesium alloys impacting basalt normally at 6.4 km/sec, and (2) a large terrestrial impact corresponding to that of Sierra Madera.

  8. Languages for structural calculations

    Thomas, J.B.; Chambon, M.R.

    1988-01-01

    The differences between human and computing languages are recalled. It is argued that they are to some extent structured in antagonistic ways. Languages in structural calculation, in the past, present, and future, are considered. The contribution of artificial intelligence is stressed [fr

  9. Monte Carlo alpha calculation

    Brockway, D.; Soran, P.; Whalen, P.

    1985-01-01

    A Monte Carlo algorithm to efficiently calculate static alpha eigenvalues, N = ne/sup ..cap alpha..t/, for supercritical systems has been developed and tested. A direct Monte Carlo approach to calculating a static alpha is to simply follow the buildup in time of neutrons in a supercritical system and evaluate the logarithmic derivative of the neutron population with respect to time. This procedure is expensive, and the solution is very noisy and almost useless for a system near critical. The modified approach is to convert the time-dependent problem to a static ..cap alpha../sup -/eigenvalue problem and regress ..cap alpha.. on solutions of a/sup -/ k/sup -/eigenvalue problem. In practice, this procedure is much more efficient than the direct calculation, and produces much more accurate results. Because the Monte Carlo codes are intrinsically three-dimensional and use elaborate continuous-energy cross sections, this technique is now used as a standard for evaluating other calculational techniques in odd geometries or with group cross sections.

  10. Reactor dynamics calculations

    Devooght, J.; Lefvert, T.; Stankiewiez, J.

    1981-01-01

    This chapter deals with the work done in reactor dynamics within the Coordinated Research Program on Transport Theory and Advanced Reactor Calculations by three groups in Belgium, Poland, Sweden and Italy. Discretization methods in diffusion theory, collision probability methods in time-dependent neutron transport and singular perturbation method are represented in this paper

  11. Equilibrium fission model calculations

    Beckerman, M.; Blann, M.

    1976-01-01

    In order to aid in understanding the systematics of heavy ion fission and fission-like reactions in terms of the target-projectile system, bombarding energy and angular momentum, fission widths are calculated using an angular momentum dependent extension of the Bohr-Wheeler theory and particle emission widths using angular momentum coupling

  12. US Historic Declination Calculator

    National Oceanic and Atmospheric Administration, Department of Commerce — This programs derives a table of secular change in magnetic declination for a specified point in the conterminous United States. It utilizes the USD polynomial and...

  13. Relativistic Calculations for Be-like Iron

    Yang Jianhui; Zhang Jianping; Li Ping; Li Huili

    2008-01-01

    Relativistic configuration interaction calculations for the states of 1s 2 2s 2 , 1s 2 2s3l (l = s,p,d) and 1s 2 2p3l (l = s,p,d) configurations of iron are carried out using relativistic configuration interaction (RCI) and multi-configuration Dirac-Fock (MCDF) method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable

  14. Course on hybrid calculation

    Weill, J.; Tellier; Bonnemay; Craigne; Chareton; Di Falco

    1969-02-01

    After a definition of hybrid calculation (combination of analogue and digital calculation) with a distinction between series and parallel hybrid computing, and a description of a hybrid computer structure and of task sharing between computers, this course proposes a description of hybrid hardware used in Saclay and Cadarache computing centres, and of operations performed by these systems. The next part addresses issues related to programming languages and software. The fourth part describes how a problem is organised for its processing on these computers. Methods of hybrid analysis are then addressed: resolution of optimisation problems, of partial differential equations, and of integral equations by means of different methods (gradient, maximum principle, characteristics, functional approximation, time slicing, Monte Carlo, Neumann iteration, Fischer iteration)

  15. Calculation of projected ranges

    Biersack, J.P.

    1980-09-01

    The concept of multiple scattering is reconsidered for obtaining the directional spreading of ion motion as a function of energy loss. From this the mean projection of each pathlength element of the ion trajectory is derived which - upon summation or integration - leads to the desired mean projected range. In special cases, the calculation can be carried out analytically, otherwise a simple general algorithm is derived which is suitable even for the smallest programmable calculators. Necessary input for the present treatment consists only of generally accessable stopping power and straggling formulas. The procedure does not rely on scattering cross sections, e.g. power potential or f(t 1 sup(/) 2 ) approximations. The present approach lends itself easily to include electronic straggling or to treat composed target materials, or even to account for the so-called time integral. (orig.)

  16. Contribution of the active control to the measurement of fluid-elastic coupling strengths; Apport du controle actif pour la mesure des forces de couplage fluide-elastique

    Legendre, S

    1999-06-30

    A precise dimensioning of the tubes inside a steam generator requires a better knowledge of the fluid-elastic coupling phenomena. The direct method for the determination of fluid-elastic coupling coefficients allows to explore only a reduced range of flow velocities and is unsuitable for the low velocities and for velocities close to the critical instability velocity. The active damping control method has been validated both with air and water and offers the possibility to extend the range of flow velocities using an artificial supply of damping: 50% of increase in single-phase flow conditions with measurements performed beyond the critical instability velocity, a doubling of the explored range of velocities in two-phase flow conditions. For a 25% two-phase flow, a stabilization of the damping of the coupled fluid-structure system is observed beyond the critical instability velocity. Finally, the calculation of fluid-elastic dimensionless coefficients has permitted to show the influence of the reduced velocity on the fluid-elastic coupling in two-phase flow conditions. (J.S.)

  17. Spallation reactions: calculations

    Bertini, H.W.

    1975-01-01

    Current methods for calculating spallation reactions over various energy ranges are described and evaluated. Recent semiempirical fits to existing data will probably yield the most accurate predictions for these reactions in general. However, if the products in question have binding energies appreciably different from their isotropic neighbors and if the cross section is approximately 30 mb or larger, then the intranuclear-cascade-evaporation approach is probably better suited. (6 tables, 12 figures, 34 references) (U.S.)

  18. Performance assessment calculational exercises

    Barnard, R.W.; Dockery, H.A.

    1990-01-01

    The Performance Assessment Calculational Exercises (PACE) are an ongoing effort coordinated by Yucca Mountain Project Office. The objectives of fiscal year 1990 work, termed PACE-90, as outlined in the Department of Energy Performance Assessment (PA) Implementation Plan were to develop PA capabilities among Yucca Mountain Project (YMP) participants by calculating performance of a Yucca Mountain (YM) repository under ''expected'' and also ''disturbed'' conditions, to identify critical elements and processes necessary to assess the performance of YM, and to perform sensitivity studies on key parameters. It was expected that the PACE problems would aid in development of conceptual models and eventual evaluation of site data. The PACE-90 participants calculated transport of a selected set of radionuclides through a portion of Yucca Mountain for a period of 100,000 years. Results include analyses of fluid-flow profiles, development of a source term for radionuclide release, and simulations of contaminant transport in the fluid-flow field. Later work included development of a problem definition for perturbations to the originally modeled conditions and for some parametric sensitivity studies. 3 refs

  19. Science in Action: National Stormwater Calculator (SWC) ...

    Stormwater discharges continue to cause impairment of our Nation’s waterbodies. Regulations that require the retention and/or treatment of frequent, small storms that dominate runoff volumes and pollutant loads are becoming more common. EPA has developed the National Stormwater Calculator (SWC) to help support local, state, and national stormwater management objectives to reduce runoff through infiltration and retention using green infrastructure practices as low impact development (LID) controls. To inform the public on what the Stormwater Calculator is used for.

  20. A revised calculational model for fission

    Atchison, F

    1998-09-01

    A semi-empirical parametrization has been developed to calculate the fission contribution to evaporative de-excitation of nuclei with a very wide range of charge, mass and excitation-energy and also the nuclear states of the scission products. The calculational model reproduces measured values (cross-sections, mass distributions, etc.) for a wide range of fissioning systems: Nuclei from Ta to Cf, interactions involving nucleons up to medium energy and light ions. (author)